Diff of the two buildlogs: -- --- b1/build.log 2025-03-10 07:22:13.591314090 +0000 +++ b2/build.log 2025-03-10 16:44:19.504003457 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sun Apr 12 01:05:05 -12 2026 -I: pbuilder-time-stamp: 1775999105 +I: Current time: Mon Mar 10 21:22:18 +14 2025 +I: pbuilder-time-stamp: 1741591338 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -25,52 +25,84 @@ dpkg-source: info: applying i386-fix.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2341410/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1726365/tmp/hooks/D01_modify_environment starting +debug: Running on ionos1-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Mar 10 07:22 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/1726365/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1726365/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='cb352a3b02e4438e95a6c204c7825bb5' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='2341410' - PS1='# ' - PS2='> ' + INVOCATION_ID=b78964e94c4e4567ad71ce0778d72f09 + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1726365 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.a7mTLmk9/pbuilderrc_JlNO --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.a7mTLmk9/b1 --logfile b1/build.log meep_1.29.0-1.dsc' - SUDO_GID='111' - SUDO_UID='106' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://213.165.73.152:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.a7mTLmk9/pbuilderrc_Tsm0 --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.a7mTLmk9/b2 --logfile b2/build.log meep_1.29.0-1.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://46.16.76.132:3128 I: uname -a - Linux ionos15-amd64 6.12.12+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.12-1~bpo12+1 (2025-02-23) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-31-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.128-1 (2025-02-07) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Mar 4 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2341410/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1726365/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -436,7 +468,7 @@ Get: 282 http://deb.debian.org/debian trixie/main amd64 python3-matplotlib amd64 3.8.3-7+b1 [23.0 MB] Get: 283 http://deb.debian.org/debian trixie/main amd64 quilt all 0.68-1 [437 kB] Get: 284 http://deb.debian.org/debian trixie/main amd64 swig amd64 4.3.0-1 [1503 kB] -Fetched 241 MB in 4s (62.2 MB/s) +Fetched 241 MB in 15s (15.9 MB/s) Preconfiguring packages ... Selecting previously unselected package libpython3.13-minimal:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19800 files and directories currently installed.) @@ -1353,8 +1385,8 @@ Setting up tzdata (2025a-2) ... Current default time zone: 'Etc/UTC' -Local time is now: Sun Apr 12 13:06:33 UTC 2026. -Universal Time is now: Sun Apr 12 13:06:33 UTC 2026. +Local time is now: Mon Mar 10 07:27:48 UTC 2025. +Universal Time is now: Mon Mar 10 07:27:48 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up unicode-data (15.1.0-1) ... @@ -1613,7 +1645,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/meep-1.29.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../meep_1.29.0-1_source.changes +I: user script /srv/workspace/pbuilder/1726365/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/1726365/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/meep-1.29.0/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../meep_1.29.0-1_source.changes dpkg-buildpackage: info: source package meep dpkg-buildpackage: info: source version 1.29.0-1 dpkg-buildpackage: info: source distribution unstable @@ -1883,7 +1919,7 @@ config.status: executing libtool commands make[1]: Leaving directory '/build/reproducible-path/meep-1.29.0' dh_auto_build - make -j42 + make -j20 make[1]: Entering directory '/build/reproducible-path/meep-1.29.0' make all-recursive make[2]: Entering directory '/build/reproducible-path/meep-1.29.0' @@ -1893,7 +1929,7 @@ (echo "/* This file was automatically generated --- DO NOT EDIT */"; echo; sed 's/LOOP_OVER/S1LOOP_OVER/g' ../src/step_generic.cpp | sed 's/step_curl/step_curl_stride1/' | sed 's/step_update_EDHB/step_update_EDHB_stride1/' | sed 's/step_beta/step_beta_stride1/'| sed 's/step_bfast/step_bfast_stride1/') > step_generic_stride1.cpp make[4]: Entering directory '/build/reproducible-path/meep-1.29.0/src' x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o sphere-quad.o sphere-quad.cpp -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o sphere_quad sphere-quad.o -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o sphere_quad sphere-quad.o -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath libtool: link: x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o sphere_quad sphere-quad.o -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath make[4]: Leaving directory '/build/reproducible-path/meep-1.29.0/src' (echo "/* This file was automatically generated --- DO NOT EDIT */"; echo; ../src/sphere_quad) > sphere-quad.h @@ -1901,111 +1937,401 @@ make[4]: Entering directory '/build/reproducible-path/meep-1.29.0/src' Making all in support make[5]: Entering directory '/build/reproducible-path/meep-1.29.0/src/support' -/bin/bash ../../libtool --tag=CC --mode=compile x86_64-linux-gnu-gcc -DHAVE_CONFIG_H -I. -I../.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -c -o mt19937ar.lo mt19937ar.c +/bin/sh ../../libtool --tag=CC --mode=compile x86_64-linux-gnu-gcc -DHAVE_CONFIG_H -I. -I../.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -c -o mt19937ar.lo mt19937ar.c libtool: compile: x86_64-linux-gnu-gcc -DHAVE_CONFIG_H -I. -I../.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -c mt19937ar.c -fPIC -DPIC -o .libs/mt19937ar.o libtool: compile: x86_64-linux-gnu-gcc -DHAVE_CONFIG_H -I. -I../.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -c mt19937ar.c -fPIC -DPIC -o mt19937ar.o >/dev/null 2>&1 -/bin/bash ../../libtool --tag=CC --mode=link x86_64-linux-gnu-gcc -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o libsupport.la mt19937ar.lo -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../../libtool --tag=CC --mode=link x86_64-linux-gnu-gcc -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o libsupport.la mt19937ar.lo -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath libtool: link: x86_64-linux-gnu-ar cr .libs/libsupport.a .libs/mt19937ar.o libtool: link: x86_64-linux-gnu-ranlib .libs/libsupport.a libtool: link: ( cd ".libs" && rm -f "libsupport.la" && ln -s "../libsupport.la" "libsupport.la" ) make[5]: Leaving directory '/build/reproducible-path/meep-1.29.0/src/support' make[5]: Entering directory '/build/reproducible-path/meep-1.29.0/src' -/bin/bash ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o array_slice.lo array_slice.cpp -/bin/bash ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o anisotropic_averaging.lo anisotropic_averaging.cpp -/bin/bash ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o bands.lo bands.cpp -/bin/bash ../libtool --tag=CXX --mode=compile 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-Werror=format-security -fcf-protection -Wall -W -c bands.cpp -fPIC -DPIC -o bands.o >/dev/null 2>&1 +In file included from fields.cpp:25: +meep.hpp: In constructor 'meep::fields::fields(meep::structure*, double, double, bool, int, int, std::vector<double>)': +meep.hpp:2255:16: warning: 'meep::fields::working_on' will be initialized after [-Wreorder] + 2255 | timing_scope working_on; + | ^~~~~~~~~~ +meep.hpp:1744:23: warning: 'std::vector<double> meep::fields::bfast_scaled_k' [-Wreorder] + 1744 | std::vector<double> bfast_scaled_k; + | ^~~~~~~~~~~~~~ +fields.cpp:32:1: warning: when initialized here [-Wreorder] + 32 | fields::fields(structure *s, double m, double beta, bool zero_fields_near_cylorigin, + | ^~~~~~ +meep.hpp: In constructor 'meep::fields_chunk::fields_chunk(meep::structure_chunk*, const char*, double, double, bool, int, int, std::vector<double>)': +meep.hpp:1506:10: warning: 'meep::fields_chunk::beta' will be initialized after [-Wreorder] + 1506 | double beta; + | ^~~~ +meep.hpp:1505:23: warning: 'std::vector<double> meep::fields_chunk::bfast_scaled_k' [-Wreorder] + 1505 | std::vector<double> bfast_scaled_k; + | ^~~~~~~~~~~~~~ +fields.cpp:242:1: warning: when initialized here [-Wreorder] + 242 | fields_chunk::fields_chunk(structure_chunk *the_s, const char *od, double m, double beta, + | ^~~~~~~~~~~~ +boundaries.cpp: In member function 'meep::ivec meep::fields::ilattice_vector(meep::direction) const': +boundaries.cpp:120:7: warning: this statement may fall through [-Wimplicit-fallthrough=] + 120 | switch (d) { + | ^~~~~~ +boundaries.cpp:128:5: note: here + 128 | case D3: + | ^~~~ +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c bicgstab.cpp -fPIC -DPIC -o bicgstab.o 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-DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c update_pols.cpp -fPIC -DPIC -o .libs/update_pols.o +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o stress.lo stress.cpp libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step.cpp -fPIC -DPIC -o .libs/step.o -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c GDSIIgeom.cpp -fPIC -DPIC -o .libs/GDSIIgeom.o +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c sources.cpp -fPIC -DPIC -o .libs/sources.o +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c fields.cpp -fPIC -DPIC -o fields.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_db.cpp -fPIC -DPIC -o .libs/step_db.o +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c stress.cpp -fPIC -DPIC -o .libs/stress.o +step.cpp:144: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 144 | CHUNK_OPENMP +monitor.cpp: In member function 'std::complex<double> meep::structure_chunk::get_chi1inv_at_pt(meep::component, meep::direction, int, double) const': +monitor.cpp:327:19: warning: 'comp_list' may be used uninitialized [-Wmaybe-uninitialized] + 327 | component cc = comp_list[com_it]; + | ^~ +monitor.cpp:274:15: note: 'comp_list' declared here + 274 | component comp_list[3]; + | ^~~~~~~~~ +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o structure.lo structure.cpp +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o structure_dump.lo structure_dump.cpp +mympi.cpp: In function 'meep::ivec meep::max_to_all(const ivec&)': +mympi.cpp:408:7: warning: variable 'in' set but not used [-Wunused-but-set-variable] + 408 | int in[5], out[5]; + | ^~ +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c structure.cpp -fPIC -DPIC -o .libs/structure.o +mympi.cpp: In function 'void meep::abort(const char*, ...)': +mympi.cpp:248:12: warning: ignoring return value of 'int vasprintf(char**, const char*, __va_list_tag*)' declared with attribute 'warn_unused_result' [-Wunused-result] + 248 | vasprintf(&s, fmt, ap); + | ~~~~~~~~~^~~~~~~~~~~~~ +mympi.cpp: In function 'void meep::_do_master_printf(FILE*, meep_printf_callback_func, const char*, __va_list_tag*)': +mympi.cpp:692:16: warning: ignoring return value of 'int vasprintf(char**, const char*, __va_list_tag*)' declared with attribute 'warn_unused_result' [-Wunused-result] + 692 | vasprintf(&s, fmt, ap); + | ~~~~~~~~~^~~~~~~~~~~~~ libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c structure_dump.cpp -fPIC -DPIC -o .libs/structure_dump.o -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_generic.cpp -fPIC -DPIC -o .libs/step_generic.o -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c meepgeom.cpp -fPIC -DPIC -o .libs/meepgeom.o -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mpb.cpp -fPIC -DPIC -o .libs/mpb.o -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c time.cpp -fPIC -DPIC -o .libs/time.o -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_generic_stride1.cpp -fPIC -DPIC -o .libs/step_generic_stride1.o -dft.cpp:274: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 274 | PLOOP_OVER_IVECS(fc->gv, is, ie, idx) { +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c random.cpp -fPIC -DPIC -o random.o >/dev/null 2>&1 +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o susceptibility.lo susceptibility.cpp +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c anisotropic_averaging.cpp -fPIC -DPIC -o anisotropic_averaging.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mympi.cpp -fPIC -DPIC -o mympi.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c susceptibility.cpp -fPIC -DPIC -o .libs/susceptibility.o +output_directory.cpp: In function 'const char* meep::make_output_directory(const char*, const char*)': +output_directory.cpp:115:35: warning: '-out' directive output may be truncated writing 4 bytes into a region of size between 1 and 300 [-Wformat-truncation=] + 115 | snprintf(outdirname, buflen, "%s-out", basename); + | ^~~~ +In file included from /usr/include/stdio.h:970, + from output_directory.cpp:18: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'const char* meep::make_output_directory(const char*, const char*)' at output_directory.cpp:115:11: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 304 bytes into a destination of size 300 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +output_directory.cpp: In function 'const char* meep::make_output_directory(const char*, const char*)': +output_directory.cpp:124:36: warning: '%s' directive output may be truncated writing up to 299 bytes into a region of size between 0 and 299 [-Wformat-truncation=] + 124 | snprintf(outsrcname, buflen, "%s/%s", outdirname, sourcename); + | ^~ ~~~~~~~~~~ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'const char* meep::make_output_directory(const char*, const char*)' at output_directory.cpp:124:11: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 600 bytes into a destination of size 300 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +output_directory.cpp: In function 'const char* meep::make_output_directory(const char*, const char*)': +output_directory.cpp:120:39: warning: '-out-' directive output may be truncated writing 5 bytes into a region of size between 1 and 300 [-Wformat-truncation=] + 120 | snprintf(outdirname, buflen, "%s-out-%d", basename, i++); + | ^~~~~ +output_directory.cpp:120:36: note: directive argument in the range [0, 2147483647] + 120 | snprintf(outdirname, buflen, "%s-out-%d", basename, i++); + | ^~~~~~~~~~~ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'const char* meep::make_output_directory(const char*, const char*)' at output_directory.cpp:120:15: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 7 and 315 bytes into a destination of size 300 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c monitor.cpp -fPIC -DPIC -o monitor.o >/dev/null 2>&1 +step_db.cpp: In member function 'bool meep::fields_chunk::step_db(meep::field_type)': +step_db.cpp:189:19: warning: unused variable 'dk' [-Wunused-variable] + 189 | const int dk = gv.iyee_shift(cc).in_direction(dsig); + | ^~ +step_db.cpp:192:19: warning: unused variable 'dku' [-Wunused-variable] + 192 | const int dku = gv.iyee_shift(cc).in_direction(dsigu); + | ^~~ +In file included from sources.cpp:27: +meep_internals.hpp: In constructor 'meep::src_vol::src_vol(meep::component, meep::src_time*, std::vector<long int>&&, std::vector<std::complex<double> >&&, bool)': +meep_internals.hpp:81:38: warning: 'meep::src_vol::amp' will be initialized after [-Wreorder] + 81 | std::vector<std::complex<double> > amp; // amplitudes + | ^~~ +meep_internals.hpp:77:8: warning: 'bool meep::src_vol::needs_boundary_fix' [-Wreorder] + 77 | bool needs_boundary_fix; // whether fix_boundary_sources needs calling + | ^~~~~~~~~~~~~~~~~~ +sources.cpp:168:1: warning: when initialized here [-Wreorder] + 168 | src_vol::src_vol(component cc, src_time *st, std::vector<ptrdiff_t> &&ind, + | ^~~~~~~ +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c output_directory.cpp -fPIC -DPIC -o output_directory.o >/dev/null 2>&1 susceptibility.cpp:228: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 228 | PLOOP_OVER_VOL_OWNED(gv, c, i) { susceptibility.cpp:242: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 242 | PLOOP_OVER_VOL_OWNED(gv, c, i) { susceptibility.cpp:252: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 252 | PLOOP_OVER_VOL_OWNED(gv, c, i) { -step.cpp:144: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 144 | CHUNK_OPENMP +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step.cpp -fPIC -DPIC -o step.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c stress.cpp -fPIC -DPIC -o stress.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c multilevel-atom.cpp -fPIC -DPIC -o multilevel-atom.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c dft.cpp -fPIC -DPIC -o dft.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c boundaries.cpp -fPIC -DPIC -o boundaries.o >/dev/null 2>&1 +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o time.lo time.cpp +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o update_eh.lo update_eh.cpp +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c time.cpp -fPIC -DPIC -o .libs/time.o +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c update_eh.cpp -fPIC -DPIC -o .libs/update_eh.o +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o mpb.lo mpb.cpp +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mpb.cpp -fPIC -DPIC -o .libs/mpb.o +structure_dump.cpp: In member function 'void meep::structure::dump(const char*, bool)': +structure_dump.cpp:296:46: warning: '_' directive output may be truncated writing 1 byte into a region of size between 0 and 9 [-Wformat-truncation=] + 296 | snprintf(dname, 20, "%c_%d_sigma_%d_%d", ft == 0 ? 'E' : 'H', i, c, d); + | ^ +structure_dump.cpp:296:31: note: using the range [-2147483648, 2147483647] for directive argument + 296 | snprintf(dname, 20, "%c_%d_sigma_%d_%d", ft == 0 ? 'E' : 'H', i, c, d); + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/stdio.h:970, + from structure_dump.cpp:22: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'void meep::structure::dump(const char*, bool)' at structure_dump.cpp:296:19: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 14 and 43 bytes into a destination of size 20 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o update_pols.lo update_pols.cpp +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o vec.lo vec.cpp +structure_dump.cpp: In member function 'void meep::structure::load(const char*, bool)': +structure_dump.cpp:748:44: warning: '%d' directive output may be truncated writing between 1 and 2 bytes into a region of size between 1 and 10 [-Wformat-truncation=] + 748 | snprintf(dname, 20, "%c_%d_sigma_%d_%d", ft == 0 ? 'E' : 'H', i, c, d); + | ^~ +structure_dump.cpp:748:31: note: directive argument in the range [0, 19] + 748 | snprintf(dname, 20, "%c_%d_sigma_%d_%d", ft == 0 ? 'E' : 'H', i, c, d); + | ^~~~~~~~~~~~~~~~~~~ +structure_dump.cpp:748:31: note: directive argument in the range [0, 4] +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'void meep::structure::load(const char*, bool)' at structure_dump.cpp:748:19: +/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 14 and 24 bytes into a destination of size 20 + 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 69 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 70 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o step_generic.lo step_generic.cpp +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c update_pols.cpp -fPIC -DPIC -o .libs/update_pols.o +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c vec.cpp -fPIC -DPIC -o .libs/vec.o +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_generic.cpp -fPIC -DPIC -o .libs/step_generic.o +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o meepgeom.lo meepgeom.cpp +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c meepgeom.cpp -fPIC -DPIC -o .libs/meepgeom.o +step_generic.cpp:90: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 90 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:96: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 96 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:103: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 103 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:108: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 108 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] -= dtdx * (g1[i + s1] - g1[i]); } +step_generic.cpp:117: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 117 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:127: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 127 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:137: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 137 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:145: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 145 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:161: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 161 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:171: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 171 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:181: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 181 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:188: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 188 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:201: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 201 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:215: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 215 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:228: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 228 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:238: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 238 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:266: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 266 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:278: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 278 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:289: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 289 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:297: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 297 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:308: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 308 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:316: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 316 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:326: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 326 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] += betadt * g[i] * cndinv[i]; } +step_generic.cpp:329: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 329 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] += betadt * g[i]; } +step_generic.cpp:351: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 351 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:358: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 358 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:367: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 367 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:374: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 374 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:386: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 386 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:396: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 396 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:408: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 408 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:418: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 418 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:436: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 436 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:446: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 446 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:458: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 458 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:466: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 466 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:480: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 480 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:494: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 494 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:509: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 509 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:520: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 520 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:591: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 591 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:606: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 606 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:618: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 618 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:630: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 630 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:646: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 646 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:659: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 659 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:672: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 672 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:683: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 683 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:693: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 693 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:705: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 705 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:716: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 716 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:725: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 725 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:734: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 734 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:747: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 747 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:757: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 757 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:767: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 767 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:775: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 775 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:782: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 782 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] = g[i]; } +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o GDSIIgeom.lo GDSIIgeom.cpp meepgeom.cpp:2959: warning: ignoring '#pragma unroll ' [-Wunknown-pragmas] 2959 | #pragma unroll +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o step_generic_stride1.lo step_generic_stride1.cpp +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c structure_dump.cpp -fPIC -DPIC -o structure_dump.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c near2far.cpp -fPIC -DPIC -o near2far.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c sources.cpp -fPIC -DPIC -o sources.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c GDSIIgeom.cpp -fPIC -DPIC -o .libs/GDSIIgeom.o +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_generic_stride1.cpp -fPIC -DPIC -o .libs/step_generic_stride1.o step_generic_stride1.cpp:92: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 92 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:92: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] @@ -2180,163 +2506,32 @@ step_generic_stride1.cpp:784: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 784 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { f[i] = g[i]; } step_generic_stride1.cpp:784: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] -step_generic.cpp:90: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 90 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:96: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 96 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:103: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 103 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:108: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 108 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] -= dtdx * (g1[i + s1] - g1[i]); } -step_generic.cpp:117: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 117 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:127: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 127 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:137: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 137 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:145: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 145 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:161: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 161 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:171: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 171 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:181: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 181 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:188: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 188 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:201: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 201 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:215: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 215 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:228: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 228 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:238: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 238 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:266: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 266 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:278: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 278 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:289: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 289 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:297: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 297 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:308: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 308 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:316: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 316 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:326: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 326 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] += betadt * g[i] * cndinv[i]; } -step_generic.cpp:329: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 329 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] += betadt * g[i]; } -step_generic.cpp:351: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 351 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:358: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 358 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:367: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 367 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:374: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 374 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:386: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 386 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:396: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 396 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:408: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 408 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:418: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 418 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:436: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 436 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:446: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 446 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:458: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 458 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:466: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 466 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:480: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 480 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:494: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 494 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:509: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 509 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:520: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 520 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:591: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 591 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:606: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 606 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:618: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 618 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:630: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 630 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:646: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 646 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:659: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 659 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:672: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 672 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:683: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 683 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:693: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 693 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:705: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 705 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:716: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 716 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:725: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 725 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:734: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 734 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:747: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 747 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:757: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 757 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:767: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 767 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:775: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 775 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:782: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 782 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] = g[i]; } -In file included from sources.cpp:27: -meep_internals.hpp: In constructor 'meep::src_vol::src_vol(meep::component, meep::src_time*, std::vector<long int>&&, std::vector<std::complex<double> >&&, bool)': -meep_internals.hpp:81:38: warning: 'meep::src_vol::amp' will be initialized after [-Wreorder] - 81 | std::vector<std::complex<double> > amp; // amplitudes - | ^~~ -meep_internals.hpp:77:8: warning: 'bool meep::src_vol::needs_boundary_fix' [-Wreorder] - 77 | bool needs_boundary_fix; // whether fix_boundary_sources needs calling - | ^~~~~~~~~~~~~~~~~~ -sources.cpp:168:1: warning: when initialized here [-Wreorder] - 168 | src_vol::src_vol(component cc, src_time *st, std::vector<ptrdiff_t> &&ind, - | ^~~~~~~ -step_db.cpp: In member function 'bool meep::fields_chunk::step_db(meep::field_type)': -step_db.cpp:189:19: warning: unused variable 'dk' [-Wunused-variable] - 189 | const int dk = gv.iyee_shift(cc).in_direction(dsig); - | ^~ -step_db.cpp:192:19: warning: unused variable 'dku' [-Wunused-variable] - 192 | const int dku = gv.iyee_shift(cc).in_direction(dsigu); - | ^~~ -step_generic_stride1.cpp: In function 'void meep::step_bfast_stride1(realnum*, component, const realnum*, const realnum*, ptrdiff_t, ptrdiff_t, const grid_volume&, ivec, ivec, realnum, direction, const realnum*, const realnum*, const realnum*, realnum*, direction, const realnum*, const realnum*, const realnum*, realnum, const realnum*, const realnum*, realnum*, realnum*, realnum, realnum)': -step_generic_stride1.cpp:436:17: warning: unused variable 'dt2' [-Wunused-variable] - 436 | realnum dt2 = dt * 0.5; +step_generic.cpp: In function 'void meep::step_bfast(realnum*, component, const realnum*, const realnum*, ptrdiff_t, ptrdiff_t, const grid_volume&, ivec, ivec, realnum, direction, const realnum*, const realnum*, const realnum*, realnum*, direction, const realnum*, const realnum*, const realnum*, realnum, const realnum*, const realnum*, realnum*, realnum*, realnum, realnum)': +step_generic.cpp:434:17: warning: unused variable 'dt2' [-Wunused-variable] + 434 | realnum dt2 = dt * 0.5; | ^~~ -meepgeom.cpp: In copy constructor 'meep_geom::geom_epsilon::geom_epsilon(const meep_geom::geom_epsilon&)': -meepgeom.cpp:711:1: warning: base class 'class meep::material_function' should be explicitly initialized in the copy constructor [-Wextra] - 711 | geom_epsilon::geom_epsilon(const geom_epsilon &geps1) { - | ^~~~~~~~~~~~ -step_generic_stride1.cpp:339:78: warning: unused parameter 'dtdx' [-Wunused-parameter] - 339 | const grid_volume &gv, const ivec is, const ivec ie, realnum dtdx, direction dsig, +step_generic.cpp:337:78: warning: unused parameter 'dtdx' [-Wunused-parameter] + 337 | const grid_volume &gv, const ivec is, const ivec ie, realnum dtdx, direction dsig, | ~~~~~~~~^~~~ -step_generic_stride1.cpp:340:27: warning: unused parameter 'sig' [-Wunused-parameter] - 340 | const RPR sig, const RPR kap, const RPR siginv, RPR fu, direction dsigu, +step_generic.cpp:338:27: warning: unused parameter 'sig' [-Wunused-parameter] + 338 | const RPR sig, const RPR kap, const RPR siginv, RPR fu, direction dsigu, | ~~~~~~~~~~^~~ -step_generic_stride1.cpp:340:42: warning: unused parameter 'kap' [-Wunused-parameter] - 340 | const RPR sig, const RPR kap, const RPR siginv, RPR fu, direction dsigu, +step_generic.cpp:338:42: warning: unused parameter 'kap' [-Wunused-parameter] + 338 | const RPR sig, const RPR kap, const RPR siginv, RPR fu, direction dsigu, | ~~~~~~~~~~^~~ -step_generic_stride1.cpp:341:27: warning: unused parameter 'sigu' [-Wunused-parameter] - 341 | const RPR sigu, const RPR kapu, const RPR siginvu, realnum dt, const RPR cnd, +step_generic.cpp:339:27: warning: unused parameter 'sigu' [-Wunused-parameter] + 339 | const RPR sigu, const RPR kapu, const RPR siginvu, realnum dt, const RPR cnd, | ~~~~~~~~~~^~~~ -step_generic_stride1.cpp:341:43: warning: unused parameter 'kapu' [-Wunused-parameter] - 341 | const RPR sigu, const RPR kapu, const RPR siginvu, realnum dt, const RPR cnd, +step_generic.cpp:339:43: warning: unused parameter 'kapu' [-Wunused-parameter] + 339 | const RPR sigu, const RPR kapu, const RPR siginvu, realnum dt, const RPR cnd, | ~~~~~~~~~~^~~~ +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c update_eh.cpp -fPIC -DPIC -o update_eh.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c update_pols.cpp -fPIC -DPIC -o update_pols.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c susceptibility.cpp -fPIC -DPIC -o susceptibility.o >/dev/null 2>&1 +meepgeom.cpp: In copy constructor 'meep_geom::geom_epsilon::geom_epsilon(const meep_geom::geom_epsilon&)': +meepgeom.cpp:711:1: warning: base class 'class meep::material_function' should be explicitly initialized in the copy constructor [-Wextra] + 711 | geom_epsilon::geom_epsilon(const geom_epsilon &geps1) { + | ^~~~~~~~~~~~ meepgeom.cpp: In function 'std::complex<double> meep_geom::get_material_gradient(const meep::vec&, meep::component, meep::component, std::complex<double>, double, geom_epsilon*, meep::grid_volume&, double, double*, int)': meepgeom.cpp:2685:46: warning: unused variable 'dA_du' [-Wunused-variable] 2685 | std::complex<double> row_1[3], row_2[3], dA_du[3]; @@ -2389,188 +2584,34 @@ meepgeom.cpp:3000:25: warning: comparison of integer expressions of different signedness: 'int' and 'std::vector<meep::dft_chunk*>::size_type' {aka 'long unsigned int'} [-Wsign-compare] 3000 | for (int ii = 0; ii < adjoint_dft_chunks[i].size(); ii++) { | ~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c random.cpp -fPIC -DPIC -o random.o >/dev/null 2>&1 -output_directory.cpp: In function 'const char* meep::make_output_directory(const char*, const char*)': -output_directory.cpp:115:35: warning: '-out' directive output may be truncated writing 4 bytes into a region of size between 1 and 300 [-Wformat-truncation=] - 115 | snprintf(outdirname, buflen, "%s-out", basename); - | ^~~~ -In file included from /usr/include/stdio.h:970, - from output_directory.cpp:18: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'const char* meep::make_output_directory(const char*, const char*)' at output_directory.cpp:115:11: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 5 and 304 bytes into a destination of size 300 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -output_directory.cpp: In function 'const char* meep::make_output_directory(const char*, const char*)': -output_directory.cpp:124:36: warning: '%s' directive output may be truncated writing up to 299 bytes into a region of size between 0 and 299 [-Wformat-truncation=] - 124 | snprintf(outsrcname, buflen, "%s/%s", outdirname, sourcename); - | ^~ ~~~~~~~~~~ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'const char* meep::make_output_directory(const char*, const char*)' at output_directory.cpp:124:11: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 2 and 600 bytes into a destination of size 300 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -output_directory.cpp: In function 'const char* meep::make_output_directory(const char*, const char*)': -output_directory.cpp:120:39: warning: '-out-' directive output may be truncated writing 5 bytes into a region of size between 1 and 300 [-Wformat-truncation=] - 120 | snprintf(outdirname, buflen, "%s-out-%d", basename, i++); - | ^~~~~ -output_directory.cpp:120:36: note: directive argument in the range [0, 2147483647] - 120 | snprintf(outdirname, buflen, "%s-out-%d", basename, i++); - | ^~~~~~~~~~~ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'const char* meep::make_output_directory(const char*, const char*)' at output_directory.cpp:120:15: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 7 and 315 bytes into a destination of size 300 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c update_pols.cpp -fPIC -DPIC -o update_pols.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c output_directory.cpp -fPIC -DPIC -o output_directory.o >/dev/null 2>&1 -meepgeom.cpp: In function 'std::complex<double> meep_geom::cond_cmp(meep::component, const meep::vec&, double, geom_epsilon*)': -meepgeom.cpp:2617:1: warning: control reaches end of non-void function [-Wreturn-type] - 2617 | } - | ^ -monitor.cpp: In member function 'std::complex<double> meep::structure_chunk::get_chi1inv_at_pt(meep::component, meep::direction, int, double) const': -monitor.cpp:327:19: warning: 'comp_list' may be used uninitialized [-Wmaybe-uninitialized] - 327 | component cc = comp_list[com_it]; - | ^~ -monitor.cpp:274:15: note: 'comp_list' declared here - 274 | component comp_list[3]; - | ^~~~~~~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c bands.cpp -fPIC -DPIC -o bands.o >/dev/null 2>&1 -boundaries.cpp: In member function 'meep::ivec meep::fields::ilattice_vector(meep::direction) const': -boundaries.cpp:120:7: warning: this statement may fall through [-Wimplicit-fallthrough=] - 120 | switch (d) { - | ^~~~~~ -boundaries.cpp:128:5: note: here - 128 | case D3: - | ^~~~ -In file included from fields.cpp:25: -meep.hpp: In constructor 'meep::fields::fields(meep::structure*, double, double, bool, int, int, std::vector<double>)': -meep.hpp:2255:16: warning: 'meep::fields::working_on' will be initialized after [-Wreorder] - 2255 | timing_scope working_on; - | ^~~~~~~~~~ -meep.hpp:1744:23: warning: 'std::vector<double> meep::fields::bfast_scaled_k' [-Wreorder] - 1744 | std::vector<double> bfast_scaled_k; - | ^~~~~~~~~~~~~~ -fields.cpp:32:1: warning: when initialized here [-Wreorder] - 32 | fields::fields(structure *s, double m, double beta, bool zero_fields_near_cylorigin, - | ^~~~~~ -step_generic.cpp: In function 'void meep::step_bfast(realnum*, component, const realnum*, const realnum*, ptrdiff_t, ptrdiff_t, const grid_volume&, ivec, ivec, realnum, direction, const realnum*, const realnum*, const realnum*, realnum*, direction, const realnum*, const realnum*, const realnum*, realnum, const realnum*, const realnum*, realnum*, realnum*, realnum, realnum)': -step_generic.cpp:434:17: warning: unused variable 'dt2' [-Wunused-variable] - 434 | realnum dt2 = dt * 0.5; +step_generic_stride1.cpp: In function 'void meep::step_bfast_stride1(realnum*, component, const realnum*, const realnum*, ptrdiff_t, ptrdiff_t, const grid_volume&, ivec, ivec, realnum, direction, const realnum*, const realnum*, const realnum*, realnum*, direction, const realnum*, const realnum*, const realnum*, realnum, const realnum*, const realnum*, realnum*, realnum*, realnum, realnum)': +step_generic_stride1.cpp:436:17: warning: unused variable 'dt2' [-Wunused-variable] + 436 | realnum dt2 = dt * 0.5; | ^~~ -meep.hpp: In constructor 'meep::fields_chunk::fields_chunk(meep::structure_chunk*, const char*, double, double, bool, int, int, std::vector<double>)': -meep.hpp:1506:10: warning: 'meep::fields_chunk::beta' will be initialized after [-Wreorder] - 1506 | double beta; - | ^~~~ -meep.hpp:1505:23: warning: 'std::vector<double> meep::fields_chunk::bfast_scaled_k' [-Wreorder] - 1505 | std::vector<double> bfast_scaled_k; - | ^~~~~~~~~~~~~~ -fields.cpp:242:1: warning: when initialized here [-Wreorder] - 242 | fields_chunk::fields_chunk(structure_chunk *the_s, const char *od, double m, double beta, - | ^~~~~~~~~~~~ -step_generic.cpp:337:78: warning: unused parameter 'dtdx' [-Wunused-parameter] - 337 | const grid_volume &gv, const ivec is, const ivec ie, realnum dtdx, direction dsig, +step_generic_stride1.cpp:339:78: warning: unused parameter 'dtdx' [-Wunused-parameter] + 339 | const grid_volume &gv, const ivec is, const ivec ie, realnum dtdx, direction dsig, | ~~~~~~~~^~~~ -step_generic.cpp:338:27: warning: unused parameter 'sig' [-Wunused-parameter] - 338 | const RPR sig, const RPR kap, const RPR siginv, RPR fu, direction dsigu, +step_generic_stride1.cpp:340:27: warning: unused parameter 'sig' [-Wunused-parameter] + 340 | const RPR sig, const RPR kap, const RPR siginv, RPR fu, direction dsigu, | ~~~~~~~~~~^~~ -step_generic.cpp:338:42: warning: unused parameter 'kap' [-Wunused-parameter] - 338 | const RPR sig, const RPR kap, const RPR siginv, RPR fu, direction dsigu, +step_generic_stride1.cpp:340:42: warning: unused parameter 'kap' [-Wunused-parameter] + 340 | const RPR sig, const RPR kap, const RPR siginv, RPR fu, direction dsigu, | ~~~~~~~~~~^~~ -step_generic.cpp:339:27: warning: unused parameter 'sigu' [-Wunused-parameter] - 339 | const RPR sigu, const RPR kapu, const RPR siginvu, realnum dt, const RPR cnd, +step_generic_stride1.cpp:341:27: warning: unused parameter 'sigu' [-Wunused-parameter] + 341 | const RPR sigu, const RPR kapu, const RPR siginvu, realnum dt, const RPR cnd, | ~~~~~~~~~~^~~~ -step_generic.cpp:339:43: warning: unused parameter 'kapu' [-Wunused-parameter] - 339 | const RPR sigu, const RPR kapu, const RPR siginvu, realnum dt, const RPR cnd, +step_generic_stride1.cpp:341:43: warning: unused parameter 'kapu' [-Wunused-parameter] + 341 | const RPR sigu, const RPR kapu, const RPR siginvu, realnum dt, const RPR cnd, | ~~~~~~~~~~^~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c bicgstab.cpp -fPIC -DPIC -o bicgstab.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c energy_and_flux.cpp -fPIC -DPIC -o energy_and_flux.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c material_data.cpp -fPIC -DPIC -o material_data.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c stress.cpp -fPIC -DPIC -o stress.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c h5file.cpp -fPIC -DPIC -o h5file.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c GDSIIgeom.cpp -fPIC -DPIC -o GDSIIgeom.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c integrate.cpp -fPIC -DPIC -o integrate.o >/dev/null 2>&1 -structure_dump.cpp: In member function 'void meep::structure::dump(const char*, bool)': -structure_dump.cpp:296:46: warning: '_' directive output may be truncated writing 1 byte into a region of size between 0 and 9 [-Wformat-truncation=] - 296 | snprintf(dname, 20, "%c_%d_sigma_%d_%d", ft == 0 ? 'E' : 'H', i, c, d); - | ^ -structure_dump.cpp:296:31: note: using the range [-2147483648, 2147483647] for directive argument - 296 | snprintf(dname, 20, "%c_%d_sigma_%d_%d", ft == 0 ? 'E' : 'H', i, c, d); - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/stdio.h:970, - from structure_dump.cpp:22: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'void meep::structure::dump(const char*, bool)' at structure_dump.cpp:296:19: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 14 and 43 bytes into a destination of size 20 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c casimir.cpp -fPIC -DPIC -o casimir.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c dft_ldos.cpp -fPIC -DPIC -o dft_ldos.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c initialize.cpp -fPIC -DPIC -o initialize.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c monitor.cpp -fPIC -DPIC -o monitor.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c update_eh.cpp -fPIC -DPIC -o update_eh.o >/dev/null 2>&1 -mympi.cpp: In function 'meep::ivec meep::max_to_all(const ivec&)': -mympi.cpp:408:7: warning: variable 'in' set but not used [-Wunused-but-set-variable] - 408 | int in[5], out[5]; - | ^~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c multilevel-atom.cpp -fPIC -DPIC -o multilevel-atom.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c fields_dump.cpp -fPIC -DPIC -o fields_dump.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c fix_boundary_sources.cpp -fPIC -DPIC -o fix_boundary_sources.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step.cpp -fPIC -DPIC -o step.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c integrate2.cpp -fPIC -DPIC -o integrate2.o >/dev/null 2>&1 -mympi.cpp: In function 'void meep::abort(const char*, ...)': -mympi.cpp:248:12: warning: ignoring return value of 'int vasprintf(char**, const char*, __va_list_tag*)' declared with attribute 'warn_unused_result' [-Wunused-result] - 248 | vasprintf(&s, fmt, ap); - | ~~~~~~~~~^~~~~~~~~~~~~ -mympi.cpp: In function 'void meep::_do_master_printf(FILE*, meep_printf_callback_func, const char*, __va_list_tag*)': -mympi.cpp:692:16: warning: ignoring return value of 'int vasprintf(char**, const char*, __va_list_tag*)' declared with attribute 'warn_unused_result' [-Wunused-result] - 692 | vasprintf(&s, fmt, ap); - | ~~~~~~~~~^~~~~~~~~~~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c h5fields.cpp -fPIC -DPIC -o h5fields.o >/dev/null 2>&1 +meepgeom.cpp: In function 'std::complex<double> meep_geom::cond_cmp(meep::component, const meep::vec&, double, geom_epsilon*)': +meepgeom.cpp:2617:1: warning: control reaches end of non-void function [-Wreturn-type] + 2617 | } + | ^ +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_db.cpp -fPIC -DPIC -o step_db.o >/dev/null 2>&1 libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c time.cpp -fPIC -DPIC -o time.o >/dev/null 2>&1 -structure_dump.cpp: In member function 'void meep::structure::load(const char*, bool)': -structure_dump.cpp:748:44: warning: '%d' directive output may be truncated writing between 1 and 2 bytes into a region of size between 1 and 10 [-Wformat-truncation=] - 748 | snprintf(dname, 20, "%c_%d_sigma_%d_%d", ft == 0 ? 'E' : 'H', i, c, d); - | ^~ -structure_dump.cpp:748:31: note: directive argument in the range [0, 19] - 748 | snprintf(dname, 20, "%c_%d_sigma_%d_%d", ft == 0 ? 'E' : 'H', i, c, d); - | ^~~~~~~~~~~~~~~~~~~ -structure_dump.cpp:748:31: note: directive argument in the range [0, 4] -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'void meep::structure::load(const char*, bool)' at structure_dump.cpp:748:19: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:68:35: note: '__builtin___snprintf_chk' output between 14 and 24 bytes into a destination of size 20 - 68 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 69 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 70 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mympi.cpp -fPIC -DPIC -o mympi.o >/dev/null 2>&1 libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mpb.cpp -fPIC -DPIC -o mpb.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c structure_dump.cpp -fPIC -DPIC -o structure_dump.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c loop_in_chunks.cpp -fPIC -DPIC -o loop_in_chunks.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c sources.cpp -fPIC -DPIC -o sources.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c susceptibility.cpp -fPIC -DPIC -o susceptibility.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c array_slice.cpp -fPIC -DPIC -o array_slice.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c cw_fields.cpp -fPIC -DPIC -o cw_fields.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c near2far.cpp -fPIC -DPIC -o near2far.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c fields.cpp -fPIC -DPIC -o fields.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c GDSIIgeom.cpp -fPIC -DPIC -o GDSIIgeom.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c vec.cpp -fPIC -DPIC -o vec.o >/dev/null 2>&1 meepgeom.cpp: In function 'void meep_geom::material_grids_addgradient_point(double*, vector3, double, geom_epsilon*, meep::component, meep::component, std::complex<double>, std::complex<double>, double, meep::grid_volume&, double)': meepgeom.cpp:2824:28: warning: 'kind' may be used uninitialized [-Wmaybe-uninitialized] 2824 | add_interpolate_weights(p.x, p.y, p.z, vcur, sz.x, sz.y, sz.z, 1, scalegrad, ucur, kind, uval, @@ -2580,16 +2621,11 @@ meepgeom.cpp:2760:7: note: 'kind' was declared here 2760 | int kind; | ^~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_db.cpp -fPIC -DPIC -o step_db.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c dft.cpp -fPIC -DPIC -o dft.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c vec.cpp -fPIC -DPIC -o vec.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c anisotropic_averaging.cpp -fPIC -DPIC -o anisotropic_averaging.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c boundaries.cpp -fPIC -DPIC -o boundaries.o >/dev/null 2>&1 -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c meepgeom.cpp -fPIC -DPIC -o meepgeom.o >/dev/null 2>&1 libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c structure.cpp -fPIC -DPIC -o structure.o >/dev/null 2>&1 +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c meepgeom.cpp -fPIC -DPIC -o meepgeom.o >/dev/null 2>&1 libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_generic_stride1.cpp -fPIC -DPIC -o step_generic_stride1.o >/dev/null 2>&1 libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c step_generic.cpp -fPIC -DPIC -o step_generic.o >/dev/null 2>&1 -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o libmeep.la -rpath /usr/lib/x86_64-linux-gnu array_slice.lo anisotropic_averaging.lo bands.lo boundaries.lo bicgstab.lo casimir.lo cw_fields.lo dft.lo dft_ldos.lo energy_and_flux.lo fields.lo fields_dump.lo fix_boundary_sources.lo loop_in_chunks.lo h5fields.lo h5file.lo initialize.lo integrate.lo integrate2.lo material_data.lo monitor.lo mympi.lo multilevel-atom.lo near2far.lo output_directory.lo random.lo sources.lo step.lo step_db.lo stress.lo structure.lo structure_dump.lo susceptibility.lo time.lo update_eh.lo mpb.lo update_pols.lo vec.lo step_generic.lo meepgeom.lo GDSIIgeom.lo step_generic_stride1.lo support/libsupport.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o libmeep.la -rpath /usr/lib/x86_64-linux-gnu array_slice.lo anisotropic_averaging.lo bands.lo boundaries.lo bicgstab.lo casimir.lo cw_fields.lo dft.lo dft_ldos.lo energy_and_flux.lo fields.lo fields_dump.lo fix_boundary_sources.lo loop_in_chunks.lo h5fields.lo h5file.lo initialize.lo integrate.lo integrate2.lo material_data.lo monitor.lo mympi.lo multilevel-atom.lo near2far.lo output_directory.lo random.lo sources.lo step.lo step_db.lo stress.lo structure.lo structure_dump.lo susceptibility.lo time.lo update_eh.lo mpb.lo update_pols.lo vec.lo step_generic.lo meepgeom.lo GDSIIgeom.lo step_generic_stride1.lo support/libsupport.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath libtool: link: x86_64-linux-gnu-g++ -fPIC -DPIC -shared -nostdlib /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crti.o /usr/lib/gcc/x86_64-linux-gnu/14/crtbeginS.o .libs/array_slice.o .libs/anisotropic_averaging.o .libs/bands.o .libs/boundaries.o .libs/bicgstab.o .libs/casimir.o .libs/cw_fields.o .libs/dft.o .libs/dft_ldos.o .libs/energy_and_flux.o .libs/fields.o .libs/fields_dump.o .libs/fix_boundary_sources.o .libs/loop_in_chunks.o .libs/h5fields.o .libs/h5file.o .libs/initialize.o .libs/integrate.o .libs/integrate2.o .libs/material_data.o .libs/monitor.o .libs/mympi.o .libs/multilevel-atom.o .libs/near2far.o .libs/output_directory.o .libs/random.o .libs/sources.o .libs/step.o .libs/step_db.o .libs/stress.o .libs/structure.o .libs/structure_dump.o .libs/susceptibility.o .libs/time.o .libs/update_eh.o .libs/mpb.o .libs/update_pols.o .libs/vec.o .libs/step_generic.o .libs/meepgeom.o .libs/GDSIIgeom.o .libs/step_generic_stride1.o -Wl,--whole-archive support/.libs/libsupport.a -Wl,--no-whole-archive -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -lfftw3 -lgfortran -lquadmath -lstdc++ -lm -lc -lgcc_s /usr/lib/gcc/x86_64-linux-gnu/14/crtendS.o /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crtn.o -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -Werror=format-security -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,libmeep.so.33 -o .libs/libmeep.so.33.0.0 libtool: link: (cd ".libs" && rm -f "libmeep.so.33" && ln -s "libmeep.so.33.0.0" "libmeep.so.33") libtool: link: (cd ".libs" && rm -f "libmeep.so" && ln -s "libmeep.so.33.0.0" "libmeep.so") @@ -2708,13 +2744,13 @@ meep_wrap.cxx:36212:12: warning: type qualifiers ignored on cast result type [-Wignored-qualifiers] 36212 | arg2 = (meep::component const) scm_to_int(argv[1]); | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o meep meep-meep.o meep-structure.o meep-meep_wrap.o meep-main.o meep-geom.o meep-ctl-io.o ../src/libmeep.la -lctl -lguile-3.0 -lgc -lpthread -ldl -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o meep meep-meep.o meep-structure.o meep-meep_wrap.o meep-main.o meep-geom.o meep-ctl-io.o ../src/libmeep.la -lctl -lguile-3.0 -lgc -lpthread -ldl -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath libtool: link: x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o .libs/meep meep-meep.o meep-structure.o meep-meep_wrap.o meep-main.o meep-geom.o meep-ctl-io.o ../src/.libs/libmeep.so -lctl -lguile-3.0 -lgc -lpthread -ldl -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath make[4]: Leaving directory '/build/reproducible-path/meep-1.29.0/scheme' make[3]: Leaving directory '/build/reproducible-path/meep-1.29.0/scheme' Making all in libpympb make[3]: Entering directory '/build/reproducible-path/meep-1.29.0/libpympb' -/bin/bash ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -Wfatal-errors -I../src -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o libpympb_la-pympb.lo `test -f 'pympb.cpp' || echo './'`pympb.cpp +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -Wfatal-errors -I../src -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o libpympb_la-pympb.lo `test -f 'pympb.cpp' || echo './'`pympb.cpp libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -Wfatal-errors -I../src -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c pympb.cpp -fPIC -DPIC -o .libs/libpympb_la-pympb.o pympb.cpp:46:1: warning: multi-line comment [-Wcomment] 46 | // #define LOOP_XYZ(md) \ @@ -2739,7 +2775,7 @@ 2028 | mpi_allreduce(sq_sum2, sq_sum, 2, mpb_real, SCALAR_MPI_TYPE, MPI_SUM, mpb_comm); | ^~~~~~~~~~~~~ libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -Wfatal-errors -I../src -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c pympb.cpp -fPIC -DPIC -o libpympb_la-pympb.o >/dev/null 2>&1 -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o libpympb.la -rpath /usr/lib/x86_64-linux-gnu libpympb_la-pympb.lo ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o libpympb.la -rpath /usr/lib/x86_64-linux-gnu libpympb_la-pympb.lo ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath libtool: link: x86_64-linux-gnu-g++ -fPIC -DPIC -shared -nostdlib /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crti.o /usr/lib/gcc/x86_64-linux-gnu/14/crtbeginS.o .libs/libpympb_la-pympb.o -Wl,-rpath -Wl,/build/reproducible-path/meep-1.29.0/src/.libs ../src/.libs/libmeep.so -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lquadmath -lstdc++ -lm -lc -lgcc_s /usr/lib/gcc/x86_64-linux-gnu/14/crtendS.o /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crtn.o -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -Werror=format-security -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,libpympb.so.33 -o .libs/libpympb.so.33.0.0 libtool: link: (cd ".libs" && rm -f "libpympb.so.33" && ln -s "libpympb.so.33.0.0" "libpympb.so.33") libtool: link: (cd ".libs" && rm -f "libpympb.so" && ln -s "libpympb.so.33.0.0" "libpympb.so") @@ -2765,10 +2801,10 @@ fi make all-am make[4]: Entering directory '/build/reproducible-path/meep-1.29.0/python' -/bin/bash ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o _meep_la-meep-python.lo `test -f 'meep-python.cxx' || echo './'`meep-python.cxx -/bin/bash ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o _mpb_la-mpb-python.lo `test -f 'mpb-python.cxx' || echo './'`mpb-python.cxx -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mpb-python.cxx -fPIC -DPIC -o .libs/_mpb_la-mpb-python.o +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o _meep_la-meep-python.lo `test -f 'meep-python.cxx' || echo './'`meep-python.cxx +/bin/sh ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o _mpb_la-mpb-python.lo `test -f 'mpb-python.cxx' || echo './'`mpb-python.cxx libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c meep-python.cxx -fPIC -DPIC -o .libs/_meep_la-meep-python.o +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mpb-python.cxx -fPIC -DPIC -o .libs/_mpb_la-mpb-python.o In file included from mpb-python.cxx:3409: typemap_utils.cpp:115:18: warning: 'PyObject* py_volume_object()' defined but not used [-Wunused-function] 115 | static PyObject *py_volume_object() { @@ -2836,13 +2872,13 @@ meep-python.cxx:126313:53: warning: unused parameter 'self' [-Wunused-parameter] 126313 | SWIGINTERN PyObject *_wrap_master_fprintf(PyObject *self, PyObject *args) { | ~~~~~~~~~~^~~~ +libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mpb-python.cxx -fPIC -DPIC -o _mpb_la-mpb-python.o >/dev/null 2>&1 In file included from meep-python.cxx:4104: typemap_utils.cpp: At global scope: typemap_utils.cpp:115:18: warning: 'PyObject* py_volume_object()' defined but not used [-Wunused-function] 115 | static PyObject *py_volume_object() { | ^~~~~~~~~~~~~~~~ -libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mpb-python.cxx -fPIC -DPIC -o _mpb_la-mpb-python.o >/dev/null 2>&1 -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _mpb.la -rpath /usr/lib/python3.13/site-packages/meep/mpb _mpb_la-mpb-python.lo ../libpympb/libpympb.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _mpb.la -rpath /usr/lib/python3.13/site-packages/meep/mpb _mpb_la-mpb-python.lo ../libpympb/libpympb.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath libtool: link: x86_64-linux-gnu-g++ -fPIC -DPIC -shared -nostdlib /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crti.o /usr/lib/gcc/x86_64-linux-gnu/14/crtbeginS.o .libs/_mpb_la-mpb-python.o -Wl,-rpath -Wl,/build/reproducible-path/meep-1.29.0/libpympb/.libs ../libpympb/.libs/libpympb.so -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lquadmath -lstdc++ -lm -lc -lgcc_s /usr/lib/gcc/x86_64-linux-gnu/14/crtendS.o /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crtn.o -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -Werror=format-security -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,_mpb.so.33 -o .libs/_mpb.so.33.0.0 libtool: link: (cd ".libs" && rm -f "_mpb.so.33" && ln -s "_mpb.so.33.0.0" "_mpb.so.33") libtool: link: (cd ".libs" && rm -f "_mpb.so" && ln -s "_mpb.so.33.0.0" "_mpb.so") @@ -2850,7 +2886,7 @@ libtool: link: x86_64-linux-gnu-ranlib .libs/_mpb.a libtool: link: ( cd ".libs" && rm -f "_mpb.la" && ln -s "../_mpb.la" "_mpb.la" ) libtool: compile: x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.13 -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I../src -I../libpympb -I.. -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c meep-python.cxx -fPIC -DPIC -o _meep_la-meep-python.o >/dev/null 2>&1 -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _meep.la -rpath /usr/lib/python3.13/site-packages/meep _meep_la-meep-python.lo ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _meep.la -rpath /usr/lib/python3.13/site-packages/meep _meep_la-meep-python.lo ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath libtool: link: x86_64-linux-gnu-g++ -fPIC -DPIC -shared -nostdlib /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crti.o /usr/lib/gcc/x86_64-linux-gnu/14/crtbeginS.o .libs/_meep_la-meep-python.o -Wl,-rpath -Wl,/build/reproducible-path/meep-1.29.0/src/.libs ../src/.libs/libmeep.so -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lquadmath -lstdc++ -lm -lc -lgcc_s /usr/lib/gcc/x86_64-linux-gnu/14/crtendS.o /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crtn.o -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -Werror=format-security -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,_meep.so.33 -o .libs/_meep.so.33.0.0 libtool: link: (cd ".libs" && rm -f "_meep.so.33" && ln -s "_meep.so.33.0.0" "_meep.so.33") libtool: link: (cd ".libs" && rm -f "_meep.so" && ln -s "_meep.so.33.0.0" "_meep.so") @@ -2905,94 +2941,94 @@ make aniso_disp bench bragg_transmission convergence_cyl_waveguide cylindrical dump_load flux harmonics integrate known_results near2far one_dimensional physical stress_tensor symmetry three_d two_dimensional 2D_convergence h5test pml pw-source-ll ring-ll cyl-ellipsoid-ll absorber-1d-ll array-slice-ll user-defined-material dft-fields gdsII-3d bend-flux-ll array-metadata make[4]: Entering directory '/build/reproducible-path/meep-1.29.0/tests' x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I../src -DDATADIR=\"./\" -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o aniso_disp.o aniso_disp.cpp -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o aniso_disp aniso_disp.o ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. 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-lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o bragg_transmission bragg_transmission.o ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib 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-I.. -I../src -DDATADIR=\"./\" -Wdate-time -D_FORTIFY_SOURCE=2 -I/usr/include/hdf5/serial -I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o convergence_cyl_waveguide.o convergence_cyl_waveguide.cpp -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o convergence_cyl_waveguide convergence_cyl_waveguide.o ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu 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-./doc/docs/Scheme_Tutorials/Custom_Source.md -./doc/docs/Scheme_Tutorials/Gyrotropic_Media.md -./doc/docs/Scheme_Tutorials/Optical_Forces.md -./doc/docs/Scheme_Tutorials/Material_Dispersion.md -./doc/docs/Scheme_Tutorials/Basics.md -./doc/docs/Scheme_Tutorials/Third_Harmonic_Generation.md -./doc/docs/License_and_Copyright.md -./doc/generate_py_api.py -./doc/meep-logos.svg -./compile -./.gitattributes -./config.log -./monkeytype.sqlite3 -./.flake8 -./config.guess -./Makefile.in -./py-compile -./codecov.yml -./configure.ac -./contrib -./contrib/build-meep.sh -./.travis.yml +./autom4te.cache/output.2 +./autom4te.cache/traces.3 ./NEWS.md +./src +./src/integrate.cpp +./src/Makefile.am +./src/fix_boundary_sources.cpp +./src/monitor.lo +./src/casimir.o +./src/energy_and_flux.o +./src/bicgstab.cpp +./src/boundaries.o +./src/structure.cpp +./src/multilevel-atom.lo +./src/material_data.hpp +./src/step_db.o +./src/meepgeom.o +./src/mpb.cpp +./src/step.lo +./src/material_data.cpp +./src/integrate2.lo +./src/update_eh.cpp +./src/fields_dump.o +./src/dft_ldos.cpp +./src/energy_and_flux.lo +./src/cw_fields.cpp +./src/step_generic_stride1.cpp +./src/fix_boundary_sources.lo +./src/step.o +./src/sources.o +./src/update_pols.lo +./src/meepgeom.hpp +./src/structure_dump.lo +./src/sphere-quad.o +./src/Makefile.in +./src/meep +./src/meep/mympi.hpp +./src/meep/meep-config.h.in +./src/meep/vec.hpp +./src/meep/meep-config.h +./src/Makefile +./src/output_directory.cpp +./src/integrate.o +./src/bands.cpp +./src/near2far.o +./src/fields.o +./src/step_generic.cpp +./src/vec.o +./src/time.o +./src/material_data.o +./src/initialize.cpp +./src/meep.hpp +./src/structure.o +./src/multilevel-atom.cpp +./src/structure.lo +./src/mpb.lo +./src/array_slice.lo +./src/monitor.cpp +./src/GDSIIgeom.o +./src/time.lo +./src/array_slice.cpp +./src/loop_in_chunks.o +./src/integrate2.o +./src/dft.lo +./src/initialize.o +./src/time.cpp +./src/random.lo +./src/cw_fields.o +./src/update_pols.o +./src/stress.lo +./src/sphere_quad +./src/boundaries.lo +./src/loop_in_chunks.lo +./src/h5fields.o +./src/susceptibility.cpp +./src/step.cpp +./src/output_directory.lo +./src/boundaries.cpp +./src/GDSIIgeom.cpp +./src/bicgstab.lo +./src/meep_internals.hpp +./src/structure_dump.cpp +./src/bicgstab.hpp +./src/step_db.cpp +./src/anisotropic_averaging.o +./src/fields_dump.cpp +./src/sources.lo +./src/vec.cpp +./src/libmeep.la +./src/sources.cpp +./src/mympi.cpp +./src/structure_dump.o +./src/fix_boundary_sources.o +./src/support +./src/support/Makefile.am +./src/support/mt19937ar.o +./src/support/libsupport.la +./src/support/Makefile.in +./src/support/Makefile +./src/support/mt19937ar.lo +./src/support/mt19937ar.c +./src/support/meep_mt.h +./src/support/.libs +./src/support/.libs/mt19937ar.o +./src/support/.libs/libsupport.la +./src/support/.libs/libsupport.a +./src/energy_and_flux.cpp +./src/casimir.cpp +./src/anisotropic_averaging.lo +./src/h5file.lo +./src/cw_fields.lo +./src/step_generic_stride1.lo +./src/random.cpp +./src/h5file.o +./src/bands.lo +./src/step_db.lo +./src/h5fields.cpp +./src/sphere-quad.h +./src/adjust_verbosity.hpp +./src/bands.o +./src/update_eh.lo +./src/sphere-quad.cpp +./src/stress.cpp +./src/h5fields.lo +./src/integrate.lo +./src/mympi.lo +./src/step_generic.o +./src/GDSIIgeom.lo +./src/monitor.o +./src/meepgeom.cpp +./src/dft_ldos.lo +./src/step_generic.lo +./src/h5file.cpp +./src/bicgstab.o +./src/step_generic_stride1.o +./src/mpb.o +./src/multilevel-atom.o +./src/near2far.cpp +./src/initialize.lo +./src/near2far.lo +./src/update_pols.cpp +./src/integrate2.cpp +./src/.libs +./src/.libs/libmeep.so.33 +./src/.libs/casimir.o +./src/.libs/energy_and_flux.o +./src/.libs/boundaries.o +./src/.libs/libmeep.a +./src/.libs/libmeep.lai +./src/.libs/step_db.o +./src/.libs/meepgeom.o +./src/.libs/fields_dump.o +./src/.libs/step.o +./src/.libs/sources.o +./src/.libs/integrate.o +./src/.libs/near2far.o +./src/.libs/fields.o +./src/.libs/vec.o +./src/.libs/time.o +./src/.libs/material_data.o +./src/.libs/structure.o +./src/.libs/GDSIIgeom.o +./src/.libs/libmeep.so +./src/.libs/loop_in_chunks.o +./src/.libs/integrate2.o +./src/.libs/initialize.o +./src/.libs/cw_fields.o +./src/.libs/update_pols.o +./src/.libs/h5fields.o +./src/.libs/anisotropic_averaging.o +./src/.libs/libmeep.la +./src/.libs/structure_dump.o +./src/.libs/fix_boundary_sources.o +./src/.libs/h5file.o +./src/.libs/bands.o +./src/.libs/step_generic.o +./src/.libs/monitor.o +./src/.libs/bicgstab.o +./src/.libs/step_generic_stride1.o +./src/.libs/mpb.o +./src/.libs/multilevel-atom.o +./src/.libs/libmeep.so.33.0.0 +./src/.libs/array_slice.o +./src/.libs/update_eh.o +./src/.libs/output_directory.o +./src/.libs/dft.o +./src/.libs/dft_ldos.o +./src/.libs/stress.o +./src/.libs/mympi.o +./src/.libs/random.o +./src/.libs/susceptibility.o +./src/susceptibility.lo +./src/array_slice.o +./src/anisotropic_averaging.cpp +./src/fields.cpp +./src/update_eh.o +./src/output_directory.o +./src/fields_dump.lo +./src/casimir.lo +./src/dft.o +./src/material_data.lo +./src/dft_ldos.o +./src/stress.o +./src/vec.lo +./src/mympi.o +./src/dft.cpp +./src/fields.lo +./src/random.o +./src/loop_in_chunks.cpp +./src/susceptibility.o +./src/meepgeom.lo +./missing +./scheme +./scheme/meep_op_renames.i +./scheme/meep_renames.i +./scheme/Makefile.am +./scheme/meep_wrap.cxx +./scheme/structure.cpp +./scheme/meep-ctl-swig.hpp +./scheme/Makefile.in +./scheme/meep +./scheme/Makefile +./scheme/meep_enum_renames.i +./scheme/meep_wrap.cxx.bak +./scheme/meep-main.o +./scheme/meep-enums.scm +./scheme/meep-meep.o +./scheme/meep.scm +./scheme/meep_wrap.cxx.orig +./scheme/main.cpp +./scheme/ctl-io.h +./scheme/casimir.scm +./scheme/meep-meep_wrap.o +./scheme/meep_swig_bug_workaround.i +./scheme/meep-geom.o +./scheme/ctl-io.i +./scheme/meep_wrap.patch +./scheme/meep-ctl-const.hpp +./scheme/meep-ctl-io.o +./scheme/ctl-io.cpp +./scheme/materials.scm +./scheme/geom.cpp +./scheme/examples +./scheme/examples/mie-scattering.ctl +./scheme/examples/solve-cw.ctl +./scheme/examples/3rd-harm-1d.ctl +./scheme/examples/holey-wvg-bands.ctl +./scheme/examples/refl-angular-kz2d.ctl +./scheme/examples/holey-wvg-cavity.ctl +./scheme/examples/cavity-farfield.ctl +./scheme/examples/oblique-source.ctl +./scheme/examples/binary_grating_n2f.ctl +./scheme/examples/faraday-rotation.ctl +./scheme/examples/cherenkov-radiation.ctl +./scheme/examples/mode-coeffs.ctl +./scheme/examples/polarization_grating.ctl +./scheme/examples/binary_grating_phasemap.ctl +./scheme/examples/metasurface_lens_farfield.ctl +./scheme/examples/metal-cavity-ldos.ctl +./scheme/examples/material-dispersion.ctl +./scheme/examples/parallel-wvgs-mpb.ctl +./scheme/examples/mode-decomposition.ctl +./scheme/examples/finite_grating.ctl +./scheme/examples/cylinder-cross-section.ctl +./scheme/examples/refl-angular.ctl +./scheme/examples/ring-cyl.ctl +./scheme/examples/pw-source.ctl +./scheme/examples/chirped-pulse.ctl +./scheme/examples/wvg_src.ctl +./scheme/examples/bent-waveguide.ctl +./scheme/examples/zone-plate.ctl +./scheme/examples/stochastic-emitter.ctl +./scheme/examples/straight-waveguide.ctl +./scheme/examples/metasurface_lens_phasemap.ctl +./scheme/examples/ring.ctl +./scheme/examples/multilevel-atom.ctl +./scheme/examples/oblique-planewave.ctl +./scheme/examples/antenna-radiation.ctl +./scheme/examples/refl-quartz.ctl +./scheme/examples/perturbation-theory-2d.ctl +./scheme/examples/perturbation-theory.ctl +./scheme/examples/group-velocity.ctl +./scheme/examples/absorbed-power-density.ctl +./scheme/examples/bend-flux.ctl +./scheme/examples/differential-cross-section.ctl +./scheme/examples/parallel-wvgs-force.ctl +./scheme/examples/gaussian-beam.ctl +./scheme/examples/binary_grating_oblique.ctl +./scheme/examples/binary_grating.ctl +./scheme/meep.cpp +./scheme/meep-ctl.hpp +./scheme/.libs +./scheme/.libs/meep +./scheme/meep-structure.o +./scheme/meep.i +./scheme/meep.scm.in ======================================== meep 1.29.0: python/test-suite.log ======================================== @@ -4538,7 +4574,7 @@ # XPASS: 0 # ERROR: 0 -System information (uname -a): Linux 6.12.12+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.12-1~bpo12+1 (2025-02-23) x86_64 +System information (uname -a): Linux 6.1.0-31-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.128-1 (2025-02-07) x86_64 Distribution information (/etc/os-release): PRETTY_NAME="Debian GNU/Linux trixie/sid" NAME="Debian GNU/Linux" @@ -4553,7 +4589,7 @@ FAIL: tests/test_adjoint_solver =============================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-usksy2xp because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary cache directory at /tmp/matplotlib-3r9ai30n because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. Traceback (most recent call last): File "/build/reproducible-path/meep-1.29.0/python/./tests/test_adjoint_solver.py", line 4, in <module> import meep.adjoint as mpa @@ -4574,13 +4610,13 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 0.8967 s +Elapsed run time = 3.9058 s FAIL tests/test_adjoint_solver.py (exit status: 1) FAIL: tests/test_adjoint_utils ============================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-z_w0tpbr because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary cache directory at /tmp/matplotlib-a5drmgzu because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. Traceback (most recent call last): File "/build/reproducible-path/meep-1.29.0/python/./tests/test_adjoint_utils.py", line 11, in <module> import meep.adjoint as mpa @@ -4601,13 +4637,13 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 0.4279 s +Elapsed run time = 0.6119 s FAIL tests/test_adjoint_utils.py (exit status: 1) FAIL: tests/test_adjoint_cyl ============================ -Matplotlib created a temporary cache directory at /tmp/matplotlib-a2__w8ki because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary cache directory at /tmp/matplotlib-icrz48b2 because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. Traceback (most recent call last): File "/build/reproducible-path/meep-1.29.0/python/./tests/test_adjoint_cyl.py", line 4, in <module> import meep.adjoint as mpa @@ -4628,7 +4664,7 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 0.2108 s +Elapsed run time = 1.7598 s FAIL tests/test_adjoint_cyl.py (exit status: 1) FAIL: tests/test_adjoint_jax @@ -4643,13 +4679,13 @@ FAIL: tests/test_binary_partition_utils ======================================= -Matplotlib created a temporary cache directory at /tmp/matplotlib-v_fwq5wc because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary cache directory at /tmp/matplotlib-nb2q6ud1 because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. Traceback (most recent call last): File "/build/reproducible-path/meep-1.29.0/python/./tests/test_binary_partition_utils.py", line 6, in <module> import parameterized ModuleNotFoundError: No module named 'parameterized' -Elapsed run time = 0.0037 s +Elapsed run time = 0.0386 s FAIL tests/test_binary_partition_utils.py (exit status: 1) FAIL: tests/test_binary_grating @@ -4664,19 +4700,19 @@ FAIL: tests/test_chunk_balancer =============================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-fvvg9p9z because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary cache directory at /tmp/matplotlib-dr_3ch8n because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. Traceback (most recent call last): File "/build/reproducible-path/meep-1.29.0/python/./tests/test_chunk_balancer.py", line 5, in <module> import parameterized ModuleNotFoundError: No module named 'parameterized' -Elapsed run time = 0.0013 s +Elapsed run time = 0.0249 s FAIL tests/test_chunk_balancer.py (exit status: 1) FAIL: tests/test_get_epsilon_grid ================================= -Matplotlib created a temporary cache directory at /tmp/matplotlib-s81jy622 because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary cache directory at /tmp/matplotlib-_pe2y1_u because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. Traceback (most recent call last): File "/build/reproducible-path/meep-1.29.0/python/./tests/test_get_epsilon_grid.py", line 3, in <module> import meep.adjoint as mpa @@ -4686,13 +4722,13 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 0.2292 s +Elapsed run time = 6.9601 s FAIL tests/test_get_epsilon_grid.py (exit status: 1) FAIL: tests/test_material_grid ============================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-ug54u6zi because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary cache directory at /tmp/matplotlib-_2ou4knh because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. Traceback (most recent call last): File "/build/reproducible-path/meep-1.29.0/python/./tests/test_material_grid.py", line 4, in <module> import meep.adjoint as mpa @@ -4713,15 +4749,15 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 0.2158 s +Elapsed run time = 2.6607 s FAIL tests/test_material_grid.py (exit status: 1) FAIL: tests/test_mpb ==================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-6w63qf2r because the default path (/nonexistent/first-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. +Matplotlib created a temporary cache directory at /tmp/matplotlib-5n9tkeh4 because the default path (/nonexistent/second-build/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. -/tmp/meepFBAM2J/test_anisotropic_2d_gap-0 +/tmp/meepYM7cP9/test_anisotropic_2d_gap-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -4764,7 +4800,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0018837451934814453 +elapsed time for initialization: 0.022668123245239258 solve_kpoint (0,0,0): freqs:, k index, k1, k2, k3, kmag/2pi, band 1, band 2, band 3, band 4, band 5, band 6, band 7, band 8 Solving for bands 3 to 8... @@ -4875,7 +4911,7 @@ iteration 52: trace = 0.8320200571439169 (6.4797e-11% change) Finished solving for bands 3 to 8 after 52 iterations. freqs:, 1, 0, 0, 0, 0, 0, 0, 0.318992, 0.365115, 0.370143, 0.370147, 0.401833, 0.401833 -elapsed time for k point: 0.12105560302734375 +elapsed time for k point: 1.2322378158569336 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -4970,7 +5006,7 @@ iteration 45: trace = 0.830531883834597 (5.1746e-11% change) Finished solving for bands 1 to 8 after 45 iterations. freqs:, 2, 0.1, 0, 0, 0.1, 0.0367937, 0.049071, 0.308902, 0.358341, 0.370542, 0.38729, 0.392077, 0.402396 -elapsed time for k point: 0.16572952270507812 +elapsed time for k point: 1.9928624629974365 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. @@ -5063,7 +5099,7 @@ iteration 44: trace = 0.8299239457452545 (6.27534e-11% change) Finished solving for bands 1 to 8 after 44 iterations. freqs:, 3, 0.2, 0, 0, 0.2, 0.0730357, 0.0965491, 0.285819, 0.360073, 0.368932, 0.371597, 0.403894, 0.408164 -elapsed time for k point: 0.16238093376159668 +elapsed time for k point: 1.6674015522003174 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -5164,7 +5200,7 @@ iteration 48: trace = 0.828280840667424 (4.63508e-11% change) Finished solving for bands 1 to 8 after 48 iterations. freqs:, 4, 0.3, 0, 0, 0.3, 0.107851, 0.140336, 0.25846, 0.340653, 0.367325, 0.372946, 0.405794, 0.418837 -elapsed time for k point: 0.17856550216674805 +elapsed time for k point: 2.559650421142578 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. @@ -5247,7 +5283,7 @@ iteration 39: trace = 0.819574626229673 (5.83982e-11% change) Finished solving for bands 1 to 8 after 39 iterations. freqs:, 5, 0.4, 0, 0, 0.4, 0.1388, 0.176103, 0.23164, 0.313843, 0.374076, 0.377706, 0.407374, 0.410603 -elapsed time for k point: 0.1468966007232666 +elapsed time for k point: 1.4297356605529785 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -5324,7 +5360,7 @@ iteration 36: trace = 0.8152593107299856 (8.53034e-11% change) Finished solving for bands 1 to 8 after 36 iterations. freqs:, 6, 0.5, 0, 0, 0.5, 0.154816, 0.192048, 0.216968, 0.300856, 0.374518, 0.385777, 0.401594, 0.407988 -elapsed time for k point: 0.13326263427734375 +elapsed time for k point: 1.8358831405639648 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -5405,7 +5441,7 @@ iteration 38: trace = 0.8101088212743903 (5.41195e-11% change) Finished solving for bands 1 to 8 after 38 iterations. freqs:, 7, 0.5, 0.1, 0, 0.509902, 0.15975, 0.195136, 0.218441, 0.305033, 0.358789, 0.391555, 0.402172, 0.402445 -elapsed time for k point: 0.1491236686706543 +elapsed time for k point: 2.1508359909057617 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -5484,7 +5520,7 @@ iteration 37: trace = 0.8027830712683007 (5.80155e-11% change) Finished solving for bands 1 to 8 after 37 iterations. freqs:, 8, 0.5, 0.2, 0, 0.538516, 0.173344, 0.203625, 0.222584, 0.316302, 0.340088, 0.36862, 0.387671, 0.424089 -elapsed time for k point: 0.13640975952148438 +elapsed time for k point: 1.5057144165039062 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -5565,7 +5601,7 @@ iteration 38: trace = 0.8027156837865845 (5.42584e-11% change) Finished solving for bands 1 to 8 after 38 iterations. freqs:, 9, 0.5, 0.3, 0, 0.583095, 0.192437, 0.215224, 0.228468, 0.323728, 0.33113, 0.341965, 0.37019, 0.4458 -elapsed time for k point: 0.14573884010314941 +elapsed time for k point: 1.0103375911712646 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -5654,7 +5690,7 @@ iteration 42: trace = 0.8111283942460432 (9.43746e-11% change) Finished solving for bands 1 to 8 after 42 iterations. freqs:, 10, 0.5, 0.4, 0, 0.640312, 0.21184, 0.226, 0.234179, 0.311757, 0.318108, 0.344193, 0.3555, 0.465942 -elapsed time for k point: 0.16057658195495605 +elapsed time for k point: 1.3203792572021484 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -5766,7 +5802,7 @@ iteration 53: trace = 0.8190722270473992 (9.58991e-11% change) Finished solving for bands 1 to 8 after 53 iterations. freqs:, 11, 0.5, 0.5, 0, 0.707107, 0.221357, 0.230619, 0.236708, 0.307149, 0.30715, 0.349538, 0.349539, 0.477307 -elapsed time for k point: 0.2035372257232666 +elapsed time for k point: 2.8433399200439453 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -5860,7 +5896,7 @@ iteration 44: trace = 0.809011111637009 (7.55874e-11% change) Finished solving for bands 1 to 8 after 44 iterations. freqs:, 12, 0.4, 0.4, 0, 0.565685, 0.19918, 0.2202, 0.239097, 0.309959, 0.330944, 0.347653, 0.354078, 0.460272 -elapsed time for k point: 0.16277670860290527 +elapsed time for k point: 1.7739827632904053 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -5933,7 +5969,7 @@ iteration 34: trace = 0.8101014661646309 (5.19136e-11% change) Finished solving for bands 1 to 8 after 34 iterations. freqs:, 13, 0.3, 0.3, 0, 0.424264, 0.153826, 0.186625, 0.253882, 0.318156, 0.351842, 0.366269, 0.371004, 0.436281 -elapsed time for k point: 0.13000011444091797 +elapsed time for k point: 1.5987796783447266 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 7 iterations. @@ -6020,7 +6056,7 @@ iteration 41: trace = 0.8249014819373074 (9.02955e-11% change) Finished solving for bands 1 to 8 after 41 iterations. freqs:, 14, 0.2, 0.2, 0, 0.282843, 0.103673, 0.133382, 0.276682, 0.331086, 0.368234, 0.382194, 0.398022, 0.412434 -elapsed time for k point: 0.15881705284118652 +elapsed time for k point: 1.5320405960083008 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. @@ -6101,7 +6137,7 @@ iteration 38: trace = 0.8293598597555062 (6.99311e-11% change) Finished solving for bands 1 to 8 after 38 iterations. freqs:, 15, 0.1, 0.1, 0, 0.141421, 0.0520822, 0.0690311, 0.302853, 0.347811, 0.385316, 0.389474, 0.390006, 0.396139 -elapsed time for k point: 0.15035033226013184 +elapsed time for k point: 1.4134483337402344 solve_kpoint (0,0,0): Solving for bands 3 to 8... linmin: converged after 4 iterations. @@ -6186,7 +6222,7 @@ iteration 40: trace = 0.8320200571443126 (8.05559e-11% change) Finished solving for bands 3 to 8 after 40 iterations. freqs:, 16, 0, 0, 0, 0, 0, 0, 0.318992, 0.365115, 0.370143, 0.370147, 0.401833, 0.401833 -..elapsed time for k point: 0.0892341136932373 +..elapsed time for k point: 1.6265301704406738 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.22135702280024663 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2306191582641471 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.2169677695447459 at Vector3<0.5, 0.0, 0.0> to 0.31899247656855334 at Vector3<0.0, 0.0, 0.0> @@ -6195,15 +6231,15 @@ Band 6 range: 0.34196472550762014 at Vector3<0.5, 0.30000000000000004, 0.0> to 0.3915546844259556 at Vector3<0.5, 0.1, 0.0> Band 7 range: 0.3495385376612383 at Vector3<0.5, 0.5, 0.0> to 0.4073736001230435 at Vector3<0.4, 0.0, 0.0> Band 8 range: 0.39613882331011147 at Vector3<0.09999999999999998, 0.09999999999999998, 0.0> to 0.4773065722591571 at Vector3<0.5, 0.5, 0.0> -total elapsed time for run: 2.3978397846221924 +total elapsed time for run: 27.56475257873535 done -/tmp/meepFBAM2J/test_anisotropic_2d_gap-0: 2.40s +/tmp/meepYM7cP9/test_anisotropic_2d_gap-0: 27.57s -/tmp/meepFBAM2J/test_attribute_accessors-0 +/tmp/meepYM7cP9/test_attribute_accessors-0 ======================== -/tmp/meepFBAM2J/test_attribute_accessors-0: 0.00s +/tmp/meepYM7cP9/test_attribute_accessors-0: 0.00s -/tmp/meepFBAM2J/test_bragg-0 +/tmp/meepYM7cP9/test_bragg-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -6231,7 +6267,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.0, 0.0> -elapsed time for initialization: 0.00022077560424804688 +elapsed time for initialization: 0.0008306503295898438 solve_kpoint (0.5,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 1 to 8... @@ -6243,7 +6279,7 @@ linmin: converged after 8 iterations. iteration 3: trace = 18.80241121676355 (5.29053% change) linmin: converged after 9 iterations. - switching to approximate line minimization (decrease time by 53.3333%) + switching to approximate line minimization (decrease time by 51.7572%) iteration 4: trace = 18.64391851739208 (0.846506% change) iteration 5: trace = 18.63017879178811 (0.0737226% change) iteration 6: trace = 18.62916087316935 (0.00546396% change) @@ -6252,19 +6288,24 @@ iteration 9: trace = 18.62908778007814 (3.72965e-06% change) iteration 10: trace = 18.62908770043223 (4.27535e-07% change) iteration 11: trace = 18.62908769519267 (2.81257e-08% change) + switching back to exact line minimization iteration 12: trace = 18.62908769492712 (1.42543e-09% change) - iteration 13: trace = 18.62908769487256 (2.92889e-10% change) - iteration 14: trace = 18.62908769486296 (5.15293e-11% change) -Finished solving for bands 1 to 8 after 14 iterations. + linmin: converged after 3 iterations. + iteration 13: trace = 18.62908769486412 (3.38182e-10% change) + linmin: converged after 3 iterations. + switching to approximate line minimization (decrease time by 70.7635%) + iteration 14: trace = 18.6290876949044 (2.16225e-10% change) + iteration 15: trace = 18.62908769489695 (4.00105e-11% change) +Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 1, 0.5, 0, 0, 0.5, 0.222451, 0.443471, 0.892368, 1.10456, 1.56579, 1.75949, 2.24248, 2.40631 -elapsed time for k point: 0.0020880699157714844 -total elapsed time for run: 0.0023620128631591797 +elapsed time for k point: 0.05417323112487793 +total elapsed time for run: 0.05536985397338867 done -Fixing h-field (band 8) phase by 0.909549 + -0.415598i; max ampl. = 1.96664 -.Outputting fields to /tmp/meepFBAM2J/test_bragg-0-h.k01.b08.y.tm.h5... -/tmp/meepFBAM2J/test_bragg-0: 0.01s +Fixing h-field (band 8) phase by 0.909549 + -0.415597i; max ampl. = 1.96664 +.Outputting fields to /tmp/meepYM7cP9/test_bragg-0-h.k01.b08.y.tm.h5... +/tmp/meepYM7cP9/test_bragg-0: 0.43s -/tmp/meepFBAM2J/test_bragg_sine-0 +/tmp/meepYM7cP9/test_bragg_sine-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -6300,7 +6341,7 @@ Vector3<0.4, 0.0, 0.0> Vector3<0.45, 0.0, 0.0> Vector3<0.5, 0.0, 0.0> -elapsed time for initialization: 0.003334522247314453 +elapsed time for initialization: 0.09836316108703613 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -6316,463 +6357,391 @@ linmin: converged after 6 iterations. iteration 5: trace = 11.08297661618325 (0.0540165% change) linmin: converged after 6 iterations. + switching to approximate line minimization (decrease time by 68.8073%) iteration 6: trace = 11.08249596623342 (0.00433692% change) - linmin: converged after 8 iterations. - switching to approximate line minimization (decrease time by 56.5217%) - iteration 7: trace = 11.08219937792932 (0.00267622% change) - iteration 8: trace = 11.080392850722 (0.0163025% change) - iteration 9: trace = 11.07371100354852 (0.0603215% change) - iteration 10: trace = 11.07251024800463 (0.0108439% change) - iteration 11: trace = 11.07220229832265 (0.00278125% change) - iteration 12: trace = 11.07213750357019 (0.000585204% change) - iteration 13: trace = 11.07212372583534 (0.000124436% change) - iteration 14: trace = 11.07210662375196 (0.000154461% change) - iteration 15: trace = 11.07200618513988 (0.000907136% change) - iteration 16: trace = 11.07178853906114 (0.00196575% change) - iteration 17: trace = 11.07169462080939 (0.00084827% change) - iteration 18: trace = 11.07167952477866 (0.000136348% change) - iteration 19: trace = 11.07167805420032 (1.32823e-05% change) - iteration 20: trace = 11.07167785750308 (1.77658e-06% change) - iteration 21: trace = 11.07167775260546 (9.47441e-07% change) - iteration 22: trace = 11.07167747653739 (2.49346e-06% change) - iteration 23: trace = 11.07167663022426 (7.64395e-06% change) - iteration 24: trace = 11.07167507867053 (1.40137e-05% change) - iteration 25: trace = 11.07167457522155 (4.54718e-06% change) - iteration 26: trace = 11.07167454094441 (3.09593e-07% change) - iteration 27: trace = 11.07167453787443 (2.77283e-08% change) - iteration 28: trace = 11.07167453688923 (8.89838e-09% change) - iteration 29: trace = 11.07167453601795 (7.86945e-09% change) - iteration 30: trace = 11.07167453215181 (3.49192e-08% change) - iteration 31: trace = 11.07167452172307 (9.41929e-08% change) - iteration 32: trace = 11.07167451533867 (5.76643e-08% change) - iteration 33: trace = 11.07167451387419 (1.32272e-08% change) - iteration 34: trace = 11.07167451369528 (1.61595e-09% change) - iteration 35: trace = 11.07167451368281 (1.1263e-10% change) - iteration 36: trace = 11.07167451367712 (5.14055e-11% change) -Finished solving for bands 2 to 8 after 36 iterations. + iteration 7: trace = 11.08219937825523 (0.00267622% change) + iteration 8: trace = 11.08039358543769 (0.0162959% change) + iteration 9: trace = 11.07371378641714 (0.060303% change) + iteration 10: trace = 11.07251001195336 (0.0108711% change) + iteration 11: trace = 11.07220213988643 (0.00278055% change) + iteration 12: trace = 11.0721370410847 (0.00058795% change) + iteration 13: trace = 11.07212327454404 (0.000124335% change) + iteration 14: trace = 11.07210625738671 (0.000153694% change) + iteration 15: trace = 11.0720067600361 (0.000898635% change) + iteration 16: trace = 11.07178884998929 (0.00196814% change) + iteration 17: trace = 11.07169482176479 (0.000849263% change) + iteration 18: trace = 11.07167953359295 (0.000138083% change) + iteration 19: trace = 11.07167804541289 (1.34413e-05% change) + iteration 20: trace = 11.07167784706736 (1.79147e-06% change) + iteration 21: trace = 11.07167774270743 (9.42585e-07% change) + iteration 22: trace = 11.07167747196109 (2.4454e-06% change) + iteration 23: trace = 11.0716766361234 (7.54933e-06% change) + iteration 24: trace = 11.07167509295639 (1.3938e-05% change) + iteration 25: trace = 11.07167457646363 (4.66499e-06% change) + iteration 26: trace = 11.07167454089923 (3.2122e-07% change) + iteration 27: trace = 11.07167453778178 (2.8157e-08% change) + iteration 28: trace = 11.07167453678993 (8.95845e-09% change) + iteration 29: trace = 11.0716745359257 (7.8058e-09% change) + iteration 30: trace = 11.07167453217439 (3.38821e-08% change) + iteration 31: trace = 11.07167452165328 (9.50272e-08% change) + iteration 32: trace = 11.07167451525155 (5.78208e-08% change) + iteration 33: trace = 11.07167451380846 (1.30341e-08% change) + iteration 34: trace = 11.07167451363771 (1.54226e-09% change) + iteration 35: trace = 11.07167451362768 (9.06174e-11% change) +Finished solving for bands 2 to 8 after 35 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.468775, 0.546626, 0.989349, 1.02405, 1.49704, 1.51158, 1.99991 -elapsed time for k point: 0.003576517105102539 +elapsed time for k point: 0.05685997009277344 solve_kpoint (0.05,0,0): Solving for bands 1 to 8... - linmin: converged after 7 iterations. - iteration 1: trace = 11.04206517571945 (0.320463% change) linmin: converged after 9 iterations. - switching to approximate line minimization (decrease time by 53.7037%) - iteration 2: trace = 11.02780279959338 (0.129247% change) - iteration 3: trace = 11.02771393517148 (0.000805825% change) + iteration 1: trace = 11.04206453968148 (0.320454% change) + linmin: converged after 14 iterations. + switching to approximate line minimization (decrease time by 63.1169%) + iteration 2: trace = 11.02780183941199 (0.12925% change) switching back to exact line minimization - large trace change predicted (0.0933476%) - linmin: converged after 10 iterations. - iteration 4: trace = 11.0180770514757 (0.0874261% change) - linmin: converged after 6 iterations. - iteration 5: trace = 11.01665354727847 (0.0129206% change) - linmin: converged after 7 iterations. - iteration 6: trace = 11.01541286571021 (0.0112625% change) - linmin: converged after 7 iterations. - iteration 7: trace = 11.01434823584341 (0.00966538% change) - linmin: converged after 6 iterations. - iteration 8: trace = 11.01353518814911 (0.00738199% change) - linmin: converged after 6 iterations. - iteration 9: trace = 11.01298187990253 (0.00502402% change) - linmin: converged after 5 iterations. - iteration 10: trace = 11.01261166456619 (0.00336168% change) + iteration 3: trace = 11.02771300085358 (0.00080559% change) + large trace change predicted (0.0517298%) + linmin: converged after 15 iterations. + switching to approximate line minimization (decrease time by 65.1613%) + iteration 4: trace = 11.01807571324773 (0.0874297% change) + iteration 5: trace = 11.01757273186041 (0.00456516% change) + iteration 6: trace = 11.01365428178883 (0.0355718% change) + iteration 7: trace = 11.0112335301989 (0.021982% change) + iteration 8: trace = 11.00913660704941 (0.0190453% change) + iteration 9: trace = 11.00802932323721 (0.0100584% change) + iteration 10: trace = 11.0075091209745 (0.00472577% change) + iteration 11: trace = 11.00723564583363 (0.00248447% change) + iteration 12: trace = 11.00705433536674 (0.00164721% change) + iteration 13: trace = 11.00691869950401 (0.00123227% change) + iteration 14: trace = 11.00681095561962 (0.000978879% change) + iteration 15: trace = 11.00672184845883 (0.000809567% change) + iteration 16: trace = 11.00664570829443 (0.000691763% change) + iteration 17: trace = 11.00657875705912 (0.000608282% change) + iteration 18: trace = 11.00651831417391 (0.000549154% change) + iteration 19: trace = 11.00646236272277 (0.00050835% change) + iteration 20: trace = 11.00640929199204 (0.000482179% change) + iteration 21: trace = 11.00635773446358 (0.000468433% change) + iteration 22: trace = 11.00630645687549 (0.000465892% change) + iteration 23: trace = 11.00625428495951 (0.00047402% change) + iteration 24: trace = 11.00620004876259 (0.000492777% change) + iteration 25: trace = 11.00614254509975 (0.000522467% change) + iteration 26: trace = 11.00608051440121 (0.000563602% change) + iteration 27: trace = 11.00601263372094 (0.000616758% change) + iteration 28: trace = 11.00593752756422 (0.000682413% change) + iteration 29: trace = 11.00585379775965 (0.000760772% change) + iteration 30: trace = 11.00576007119822 (0.00085161% change) + iteration 31: trace = 11.00565506182207 (0.000954136% change) + iteration 32: trace = 11.00553764054838 (0.00106692% change) + iteration 33: trace = 11.00540690922061 (0.00118788% change) + iteration 34: trace = 11.00526227762733 (0.0013142% change) + iteration 35: trace = 11.00510354714411 (0.00144232% change) + iteration 36: trace = 11.00493100390553 (0.00156786% change) + switching back to exact line minimization + iteration 37: trace = 11.00474551673852 (0.00168551% change) + linmin: converged after 8 iterations. + switching to approximate line minimization (decrease time by 54.0193%) + iteration 38: trace = 11.00454771546015 (0.00179743% change) + iteration 39: trace = 11.00436920158432 (0.0016222% change) + iteration 40: trace = 11.00415890821709 (0.00191102% change) + iteration 41: trace = 11.00394413962241 (0.00195172% change) + iteration 42: trace = 11.00372859615298 (0.0019588% change) + iteration 43: trace = 11.00351619270492 (0.0019303% change) + iteration 44: trace = 11.00330946978709 (0.00187872% change) + iteration 45: trace = 11.0031101545423 (0.00181143% change) + iteration 46: trace = 11.00291920465243 (0.00173543% change) + iteration 47: trace = 11.00273697152258 (0.00165624% change) + switching back to exact line minimization + iteration 48: trace = 11.00256338972418 (0.00157764% change) linmin: converged after 7 iterations. - iteration 11: trace = 11.01235387426688 (0.00234089% change) - linmin: converged after 6 iterations. - iteration 12: trace = 11.01216515220463 (0.00171375% change) - linmin: converged after 6 iterations. - iteration 13: trace = 11.01202044355579 (0.00131409% change) - linmin: converged after 5 iterations. - iteration 14: trace = 11.01190490326328 (0.00104923% change) - linmin: converged after 5 iterations. - iteration 15: trace = 11.01180931248924 (0.000868071% change) - linmin: converged after 5 iterations. - iteration 16: trace = 11.01172766992424 (0.000741412% change) - linmin: converged after 5 iterations. - iteration 17: trace = 11.01165588562031 (0.000651892% change) - linmin: converged after 5 iterations. - iteration 18: trace = 11.01159104126458 (0.000588872% change) - linmin: converged after 6 iterations. - iteration 19: trace = 11.01153095105778 (0.000545701% change) - linmin: converged after 5 iterations. - iteration 20: trace = 11.01147389088471 (0.000518187% change) - linmin: converged after 5 iterations. - iteration 21: trace = 11.01141842314176 (0.000503728% change) - linmin: converged after 5 iterations. - iteration 22: trace = 11.011363279846 (0.000500784% change) - linmin: converged after 5 iterations. - iteration 23: trace = 11.01130728073259 (0.000508559% change) - linmin: converged after 5 iterations. - iteration 24: trace = 11.01124927568334 (0.000526779% change) + iteration 49: trace = 11.00239769309936 (0.00150599% change) linmin: converged after 5 iterations. - iteration 25: trace = 11.01118810420657 (0.000555538% change) - linmin: converged after 5 iterations. - iteration 26: trace = 11.01112256970498 (0.000595165% change) + iteration 50: trace = 11.00225666697838 (0.00128178% change) linmin: converged after 6 iterations. - iteration 27: trace = 11.01105142821515 (0.00064609% change) - linmin: converged after 5 iterations. - iteration 28: trace = 11.01097339242094 (0.000708707% change) - linmin: converged after 5 iterations. - iteration 29: trace = 11.01088715131547 (0.000783232% change) + iteration 51: trace = 11.00212161598597 (0.00122749% change) linmin: converged after 5 iterations. - iteration 30: trace = 11.0107914060294 (0.000869555% change) + iteration 52: trace = 11.00199233563315 (0.00117506% change) linmin: converged after 6 iterations. - iteration 31: trace = 11.0106849180708 (0.000967128% change) + iteration 53: trace = 11.00186858403133 (0.00112482% change) linmin: converged after 6 iterations. - iteration 32: trace = 11.01056656925716 (0.00107486% change) + iteration 54: trace = 11.001750187424 (0.00107616% change) linmin: converged after 6 iterations. - iteration 33: trace = 11.01043541364287 (0.00119119% change) - linmin: converged after 6 iterations. - iteration 34: trace = 11.01029074206602 (0.00131396% change) - linmin: converged after 7 iterations. - iteration 35: trace = 11.01013213672338 (0.00144053% change) - linmin: converged after 7 iterations. - iteration 36: trace = 11.00995953386277 (0.00156769% change) - linmin: converged after 5 iterations. - iteration 37: trace = 11.00977329311963 (0.00169158% change) - linmin: converged after 5 iterations. - iteration 38: trace = 11.00957423839051 (0.001808% change) - linmin: converged after 6 iterations. - iteration 39: trace = 11.00936387282796 (0.00191077% change) - linmin: converged after 5 iterations. - iteration 40: trace = 11.00914432759653 (0.00199419% change) - linmin: converged after 6 iterations. - iteration 41: trace = 11.0089183703355 (0.00205247% change) - linmin: converged after 9 iterations. - iteration 42: trace = 11.00868924182022 (0.00208132% change) - linmin: converged after 5 iterations. - iteration 43: trace = 11.00846045179156 (0.00207829% change) - linmin: converged after 8 iterations. - iteration 44: trace = 11.00823497316162 (0.00204825% change) - linmin: converged after 6 iterations. - iteration 45: trace = 11.00801560513369 (0.00199278% change) - linmin: converged after 7 iterations. - iteration 46: trace = 11.00780404143223 (0.00192192% change) - linmin: converged after 8 iterations. - iteration 47: trace = 11.00760148329401 (0.00184015% change) + iteration 55: trace = 11.00163697354434 (0.00102906% change) linmin: converged after 7 iterations. - iteration 48: trace = 11.0074082746179 (0.00175524% change) - linmin: converged after 5 iterations. - iteration 49: trace = 11.00722432784486 (0.00167113% change) + iteration 56: trace = 11.00152880557026 (0.000983204% change) linmin: converged after 7 iterations. - iteration 50: trace = 11.00704921934516 (0.00159086% change) - linmin: converged after 6 iterations. - iteration 51: trace = 11.00688244550208 (0.00151517% change) - linmin: converged after 6 iterations. - iteration 52: trace = 11.00672333233266 (0.00144559% change) - linmin: converged after 6 iterations. - iteration 53: trace = 11.00657129813051 (0.00138129% change) - linmin: converged after 6 iterations. - iteration 54: trace = 11.00642574585819 (0.00132242% change) - linmin: converged after 6 iterations. - iteration 55: trace = 11.00628616129125 (0.00126822% change) - linmin: converged after 6 iterations. - iteration 56: trace = 11.00615208952206 (0.00121815% change) + switching to approximate line minimization (decrease time by 51.0504%) + iteration 57: trace = 11.00142556614113 (0.000938414% change) + iteration 58: trace = 11.00132728007372 (0.000893398% change) + iteration 59: trace = 11.00122658638077 (0.000915291% change) + iteration 60: trace = 11.00113094819547 (0.000869345% change) + iteration 61: trace = 11.00104042131535 (0.00082289% change) + iteration 62: trace = 11.00095493027376 (0.000777121% change) + iteration 63: trace = 11.00087426718924 (0.00073324% change) + iteration 64: trace = 11.00079819924363 (0.000691474% change) + iteration 65: trace = 11.00072647616621 (0.000651983% change) + iteration 66: trace = 11.00065883838247 (0.00061485% change) + iteration 67: trace = 11.0005950174115 (0.000580158% change) + iteration 68: trace = 11.00053474361738 (0.000547915% change) + iteration 69: trace = 11.00047774822372 (0.000518116% change) + resetting CG direction... + switching back to exact line minimization + large trace change predicted (2.26289%) + linmin: converged after 71 iterations. + iteration 70: trace = 11.00047774840803 (1.67553e-09% change) + large trace change predicted (0.0690639%) linmin: converged after 7 iterations. - iteration 57: trace = 11.0060231674577 (0.00117137% change) + iteration 71: trace = 10.9928533256438 (0.069334% change) linmin: converged after 7 iterations. - iteration 58: trace = 11.00589908318859 (0.00112743% change) - linmin: converged after 5 iterations. - iteration 59: trace = 11.00577957932565 (0.00108582% change) - linmin: converged after 6 iterations. - iteration 60: trace = 11.00566444576149 (0.00104612% change) - linmin: converged after 5 iterations. - iteration 61: trace = 11.00555350795941 (0.00100801% change) + iteration 72: trace = 10.9916041335376 (0.0113643% change) linmin: converged after 7 iterations. - iteration 62: trace = 11.00544661922243 (0.00097123% change) + iteration 73: trace = 10.99054334778603 (0.00965134% change) linmin: converged after 5 iterations. - iteration 63: trace = 11.00534365311074 (0.000935597% change) - linmin: converged after 5 iterations. - iteration 64: trace = 11.00524449516395 (0.000901002% change) + iteration 74: trace = 10.98869455971425 (0.016823% change) linmin: converged after 7 iterations. - iteration 65: trace = 11.00514903761223 (0.000867386% change) + iteration 75: trace = 10.98811603348879 (0.00526488% change) + linmin: converged after 9 iterations. + iteration 76: trace = 10.98804672365349 (0.000630773% change) linmin: converged after 5 iterations. - iteration 66: trace = 11.00505717735739 (0.000834706% change) + iteration 77: trace = 10.98803155225896 (0.000138072% change) linmin: converged after 8 iterations. - iteration 67: trace = 11.0049688034358 (0.000803033% change) - linmin: converged after 5 iterations. - iteration 68: trace = 11.00488380735937 (0.000772346% change) - linmin: converged after 5 iterations. - iteration 69: trace = 11.00480207443335 (0.0007427% change) - resetting CG direction... - large trace change predicted (0.115632%) - linmin: converged after 6 iterations. - iteration 70: trace = 10.99201754160869 (0.11624% change) - linmin: converged after 6 iterations. - iteration 71: trace = 10.99061975130357 (0.0127172% change) - linmin: converged after 5 iterations. - iteration 72: trace = 10.98948395851989 (0.0103347% change) - linmin: converged after 7 iterations. - iteration 73: trace = 10.98818699095862 (0.0118026% change) - linmin: converged after 11 iterations. - iteration 74: trace = 10.98802561718052 (0.00146862% change) - linmin: converged after 5 iterations. - iteration 75: trace = 10.98801515922397 (9.5176e-05% change) + iteration 78: trace = 10.98802753580862 (3.6553e-05% change) + linmin: converged after 4 iterations. + iteration 79: trace = 10.98802383074246 (3.37191e-05% change) linmin: converged after 6 iterations. - iteration 76: trace = 10.98801412710668 (9.39312e-06% change) + iteration 80: trace = 10.98801739527572 (5.8568e-05% change) linmin: converged after 4 iterations. - iteration 77: trace = 10.9880140963487 (2.79923e-07% change) - linmin: converged after 3 iterations. - iteration 78: trace = 10.9880140931361 (2.92373e-08% change) - linmin: converged after 5 iterations. - iteration 79: trace = 10.98801409314922 (1.19437e-10% change) - large trace change predicted (5.39425e-10%) - linmin: converged after 3 iterations. - iteration 80: trace = 10.98801409312087 (2.58079e-10% change) - large trace change predicted (7.16165e-10%) - linmin: converged after 3 iterations. - iteration 81: trace = 10.98801409307904 (3.80652e-10% change) + iteration 81: trace = 10.98801478407598 (2.37641e-05% change) linmin: converged after 4 iterations. - iteration 82: trace = 10.9880140930625 (1.50557e-10% change) - linmin: converged after 3 iterations. - iteration 83: trace = 10.98801409297193 (8.24272e-10% change) + iteration 82: trace = 10.98801425714043 (4.79555e-06% change) + linmin: converged after 13 iterations. + iteration 83: trace = 10.98801415897268 (8.93408e-07% change) linmin: converged after 3 iterations. - iteration 84: trace = 10.98801409292646 (4.13793e-10% change) - linmin: converged after 10 iterations. - iteration 85: trace = 10.98801409301239 (7.82062e-10% change) + iteration 84: trace = 10.98801414139509 (1.59971e-07% change) linmin: converged after 4 iterations. - iteration 86: trace = 10.98801409290933 (9.37953e-10% change) + iteration 85: trace = 10.98801413048567 (9.92848e-08% change) + large trace change predicted (2.06207e-07%) linmin: converged after 4 iterations. - iteration 87: trace = 10.98801409288131 (2.54991e-10% change) + iteration 86: trace = 10.98801410787532 (2.05773e-07% change) linmin: converged after 5 iterations. - iteration 88: trace = 10.98801409291042 (2.64901e-10% change) + iteration 87: trace = 10.98801409708326 (9.82167e-08% change) + linmin: converged after 3 iterations. + iteration 88: trace = 10.98801409375671 (3.02743e-08% change) linmin: converged after 4 iterations. - iteration 89: trace = 10.98801409287826 (2.92707e-10% change) + iteration 89: trace = 10.98801409324814 (4.62842e-09% change) linmin: converged after 5 iterations. - iteration 90: trace = 10.98801409291454 (3.30213e-10% change) - linmin: converged after 4 iterations. - iteration 91: trace = 10.98801409295369 (3.56306e-10% change) - linmin: converged after 36 iterations. - iteration 92: trace = 10.98801409307939 (1.14399e-09% change) - linmin: converged after 4 iterations. - iteration 93: trace = 10.98801409310837 (2.63705e-10% change) - linmin: converged after 6 iterations. - iteration 94: trace = 10.98801409306274 (4.15248e-10% change) - linmin: converged after 6 iterations. - iteration 95: trace = 10.98801409297453 (8.02787e-10% change) - linmin: converged after 4 iterations. - iteration 96: trace = 10.98801409293285 (3.79359e-10% change) - linmin: converged after 4 iterations. - iteration 97: trace = 10.98801409293285 (0% change) -Finished solving for bands 1 to 8 after 97 iterations. + iteration 90: trace = 10.98801409306602 (1.65737e-09% change) + linmin: converged after 3 iterations. + iteration 91: trace = 10.98801409307204 (5.47715e-11% change) +Finished solving for bands 1 to 8 after 91 iterations. tmfreqs:, 2, 0.05, 0, 0, 0.05, 0.0235585, 0.461962, 0.553534, 0.976586, 1.03685, 1.4784, 1.53022, 1.97778 -elapsed time for k point: 0.015934228897094727 +elapsed time for k point: 0.20479202270507812 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. - iteration 1: trace = 10.9037604689753 (0.00793522% change) - linmin: converged after 3 iterations. - iteration 2: trace = 10.90359830953052 (0.0014872% change) - linmin: converged after 11 iterations. - switching to approximate line minimization (decrease time by 57.2222%) - iteration 3: trace = 10.90350960476494 (0.00081354% change) - iteration 4: trace = 10.90345231130984 (0.00052546% change) - iteration 5: trace = 10.90344655642725 (5.27804e-05% change) - iteration 6: trace = 10.90344608673124 (4.30778e-06% change) - iteration 7: trace = 10.90344605028353 (3.34277e-07% change) - iteration 8: trace = 10.9034460484781 (1.65583e-08% change) - iteration 9: trace = 10.90344604785685 (5.69775e-09% change) - iteration 10: trace = 10.90344604734796 (4.66725e-09% change) - iteration 11: trace = 10.90344604730576 (3.86993e-10% change) - iteration 12: trace = 10.90344604730431 (1.33103e-11% change) + switching to approximate line minimization (decrease time by 63.1707%) + iteration 1: trace = 10.90376010092897 (0.00793312% change) + iteration 2: trace = 10.90359839014423 (0.00148308% change) + iteration 3: trace = 10.90350976061277 (0.00081285% change) + iteration 4: trace = 10.90345236894227 (0.000526361% change) + iteration 5: trace = 10.90344657542449 (5.31347e-05% change) + iteration 6: trace = 10.90344609592351 (4.3977e-06% change) + iteration 7: trace = 10.90344605641847 (3.62317e-07% change) + iteration 8: trace = 10.90344605253121 (3.56517e-08% change) + iteration 9: trace = 10.90344604856776 (3.63504e-08% change) + iteration 10: trace = 10.90344604736138 (1.10642e-08% change) + iteration 11: trace = 10.90344604730769 (4.92466e-10% change) + iteration 12: trace = 10.90344604730487 (2.58386e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 3, 0.1, 0, 0, 0.1, 0.047044, 0.445964, 0.569827, 0.954549, 1.059, 1.45407, 1.55459, 1.95293 -elapsed time for k point: 0.0014896392822265625 +elapsed time for k point: 0.033095598220825195 solve_kpoint (0.15,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.82874319248099 (0.00713652% change) - linmin: converged after 3 iterations. - iteration 2: trace = 10.82865179318098 (0.000844047% change) - linmin: converged after 4 iterations. - iteration 3: trace = 10.82863914684248 (0.000116786% change) - linmin: converged after 5 iterations. - iteration 4: trace = 10.82863201438445 (6.58666e-05% change) - linmin: converged after 5 iterations. - iteration 5: trace = 10.82863047384864 (1.42265e-05% change) - linmin: converged after 2 iterations. - iteration 6: trace = 10.82863033630221 (1.27021e-06% change) - linmin: converged after 2 iterations. - iteration 7: trace = 10.82863032427763 (1.11044e-07% change) - linmin: converged after 2 iterations. - iteration 8: trace = 10.82863032376797 (4.7066e-09% change) - linmin: converged after 2 iterations. - iteration 9: trace = 10.8286303237533 (1.35532e-10% change) - linmin: converged after 4 iterations. - iteration 10: trace = 10.82863032375297 (2.98558e-12% change) -Finished solving for bands 1 to 8 after 10 iterations. + switching to approximate line minimization (decrease time by 64.5833%) + iteration 1: trace = 10.82874319845828 (0.00713667% change) + iteration 2: trace = 10.82865181757506 (0.000843877% change) + iteration 3: trace = 10.82863915209735 (0.000116963% change) + iteration 4: trace = 10.82863201847331 (6.58774e-05% change) + iteration 5: trace = 10.82863047565258 (1.42476e-05% change) + iteration 6: trace = 10.82863033669786 (1.28322e-06% change) + iteration 7: trace = 10.82863032444757 (1.13129e-07% change) + iteration 8: trace = 10.82863032387197 (5.31552e-09% change) + iteration 9: trace = 10.82863032380566 (6.12387e-10% change) + iteration 10: trace = 10.82863032375878 (4.32876e-10% change) + iteration 11: trace = 10.82863032375313 (5.21984e-11% change) +Finished solving for bands 1 to 8 after 11 iterations. tmfreqs:, 4, 0.15, 0, 0, 0.15, 0.0703703, 0.426194, 0.590125, 0.931007, 1.08275, 1.42941, 1.5793, 1.92803 -elapsed time for k point: 0.001608133316040039 +elapsed time for k point: 0.03289532661437988 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.76383414066029 (0.00702665% change) + iteration 1: trace = 10.76383414136122 (0.00702671% change) linmin: converged after 4 iterations. - iteration 2: trace = 10.76375283235572 (0.000755387% change) - linmin: converged after 5 iterations. - iteration 3: trace = 10.76374658323257 (5.80571e-05% change) + iteration 2: trace = 10.76375283233743 (0.000755394% change) linmin: converged after 4 iterations. - iteration 4: trace = 10.76374528581931 (1.20535e-05% change) - linmin: converged after 5 iterations. - iteration 5: trace = 10.76374486740369 (3.88727e-06% change) + iteration 3: trace = 10.76374658320918 (5.80572e-05% change) + linmin: converged after 4 iterations. + iteration 4: trace = 10.76374528581612 (1.20534e-05% change) + linmin: converged after 4 iterations. + iteration 5: trace = 10.76374486740383 (3.88724e-06% change) linmin: converged after 2 iterations. - iteration 6: trace = 10.76374482182858 (4.23413e-07% change) + iteration 6: trace = 10.76374482182855 (4.23415e-07% change) linmin: converged after 2 iterations. - iteration 7: trace = 10.76374481723281 (4.26968e-08% change) + iteration 7: trace = 10.76374481723281 (4.26965e-08% change) linmin: converged after 2 iterations. iteration 8: trace = 10.76374481699878 (2.17426e-09% change) linmin: converged after 2 iterations. - iteration 9: trace = 10.76374481699274 (5.61107e-11% change) + iteration 9: trace = 10.76374481699274 (5.61272e-11% change) Finished solving for bands 1 to 8 after 9 iterations. tmfreqs:, 5, 0.2, 0, 0, 0.2, 0.0934195, 0.40505, 0.612091, 0.907101, 1.10696, 1.40468, 1.6041, 1.90311 -elapsed time for k point: 0.0014677047729492188 +elapsed time for k point: 0.003470897674560547 solve_kpoint (0.25,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.70890918978468 (0.00701169% change) + iteration 1: trace = 10.7089091897821 (0.00701169% change) linmin: converged after 4 iterations. - iteration 2: trace = 10.70883098425318 (0.000730287% change) - linmin: converged after 5 iterations. - iteration 3: trace = 10.70882611989464 (4.54238e-05% change) + iteration 2: trace = 10.70883098425238 (0.000730287% change) + linmin: converged after 6 iterations. + iteration 3: trace = 10.70882611989432 (4.54238e-05% change) linmin: converged after 2 iterations. - iteration 4: trace = 10.70882574797975 (3.47298e-06% change) + iteration 4: trace = 10.70882574797966 (3.47297e-06% change) linmin: converged after 2 iterations. - iteration 5: trace = 10.70882564389909 (9.71915e-07% change) + iteration 5: trace = 10.70882564389909 (9.71914e-07% change) linmin: converged after 2 iterations. iteration 6: trace = 10.70882562957837 (1.33728e-07% change) linmin: converged after 2 iterations. iteration 7: trace = 10.70882562792912 (1.54008e-08% change) linmin: converged after 2 iterations. - iteration 8: trace = 10.70882562781417 (1.07346e-09% change) + iteration 8: trace = 10.70882562781417 (1.07343e-09% change) linmin: converged after 2 iterations. - iteration 9: trace = 10.70882562781128 (2.69883e-11% change) + switching to approximate line minimization (decrease time by 52.6144%) + iteration 9: trace = 10.70882562781128 (2.70215e-11% change) Finished solving for bands 1 to 8 after 9 iterations. tmfreqs:, 6, 0.25, 0, 0, 0.25, 0.11601, 0.383577, 0.634793, 0.883153, 1.13136, 1.37995, 1.62894, 1.8782 -elapsed time for k point: 0.0014226436614990234 +elapsed time for k point: 0.007431507110595703 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. iteration 1: trace = 10.66396644581557 (0.00701938% change) linmin: converged after 4 iterations. iteration 2: trace = 10.6638895643872 (0.000720948% change) - linmin: converged after 5 iterations. + linmin: converged after 6 iterations. iteration 3: trace = 10.66388515749335 (4.13254e-05% change) linmin: converged after 2 iterations. - iteration 4: trace = 10.6638849780741 (1.68249e-06% change) + iteration 4: trace = 10.66388497807411 (1.68249e-06% change) linmin: converged after 2 iterations. iteration 5: trace = 10.66388495145453 (2.49624e-07% change) linmin: converged after 2 iterations. iteration 6: trace = 10.66388494762051 (3.59533e-08% change) linmin: converged after 2 iterations. - iteration 7: trace = 10.66388494718303 (4.10244e-09% change) + iteration 7: trace = 10.66388494718304 (4.10242e-09% change) linmin: converged after 2 iterations. - iteration 8: trace = 10.66388494713199 (4.78692e-10% change) + iteration 8: trace = 10.66388494713198 (4.78742e-10% change) linmin: converged after 2 iterations. - iteration 9: trace = 10.66388494713049 (1.40424e-11% change) + iteration 9: trace = 10.66388494713049 (1.40091e-11% change) Finished solving for bands 1 to 8 after 9 iterations. tmfreqs:, 7, 0.3, 0, 0, 0.3, 0.137834, 0.362445, 0.657758, 0.859352, 1.15583, 1.35526, 1.65379, 1.8533 -elapsed time for k point: 0.0014011859893798828 +elapsed time for k point: 0.007302284240722656 solve_kpoint (0.35,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. iteration 1: trace = 10.62900860023463 (0.00703179% change) linmin: converged after 4 iterations. - iteration 2: trace = 10.6289323953069 (0.000716955% change) + iteration 2: trace = 10.62893239530691 (0.000716955% change) linmin: converged after 5 iterations. iteration 3: trace = 10.62892818217895 (3.96383e-05% change) linmin: converged after 2 iterations. iteration 4: trace = 10.62892805633393 (1.18399e-06% change) linmin: converged after 2 iterations. - iteration 5: trace = 10.62892804707553 (8.71057e-08% change) + iteration 5: trace = 10.62892804707553 (8.71056e-08% change) linmin: converged after 2 iterations. - iteration 6: trace = 10.62892804604186 (9.72507e-09% change) + iteration 6: trace = 10.62892804604186 (9.72512e-09% change) linmin: converged after 2 iterations. - iteration 7: trace = 10.62892804597542 (6.2508e-10% change) + iteration 7: trace = 10.62892804597542 (6.25047e-10% change) linmin: converged after 2 iterations. - iteration 8: trace = 10.62892804596423 (1.05272e-10% change) + iteration 8: trace = 10.62892804596423 (1.05289e-10% change) linmin: converged after 2 iterations. - iteration 9: trace = 10.62892804596352 (6.73513e-12% change) + iteration 9: trace = 10.62892804596352 (6.71841e-12% change) Finished solving for bands 1 to 8 after 9 iterations. tmfreqs:, 8, 0.35, 0, 0, 0.35, 0.15832, 0.342396, 0.6806, 0.835947, 1.18029, 1.33065, 1.67864, 1.82841 -elapsed time for k point: 0.001399993896484375 +elapsed time for k point: 0.0031709671020507812 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. iteration 1: trace = 10.60403759597599 (0.00704272% change) - linmin: converged after 11 iterations. - switching to approximate line minimization (decrease time by 58.7209%) + linmin: converged after 4 iterations. iteration 2: trace = 10.60396176516587 (0.000715115% change) - iteration 3: trace = 10.60395764730977 (3.88332e-05% change) - iteration 4: trace = 10.60395754101102 (1.00244e-06% change) - iteration 5: trace = 10.60395753615697 (4.57758e-08% change) - iteration 6: trace = 10.60395753572879 (4.03794e-09% change) - iteration 7: trace = 10.60395753570917 (1.85057e-10% change) + linmin: converged after 5 iterations. + iteration 3: trace = 10.6039576473093 (3.88332e-05% change) + linmin: converged after 2 iterations. + iteration 4: trace = 10.60395754101094 (1.00244e-06% change) + linmin: converged after 2 iterations. + iteration 5: trace = 10.60395753615697 (4.57751e-08% change) + linmin: converged after 2 iterations. + iteration 6: trace = 10.60395753572879 (4.03789e-09% change) + linmin: converged after 2 iterations. + iteration 7: trace = 10.60395753570917 (1.85041e-10% change) + linmin: converged after 2 iterations. iteration 8: trace = 10.6039575357088 (3.46763e-12% change) Finished solving for bands 1 to 8 after 8 iterations. tmfreqs:, 9, 0.4, 0, 0, 0.4, 0.176334, 0.324651, 0.702682, 0.813501, 1.20459, 1.30625, 1.70347, 1.80356 -elapsed time for k point: 0.0010957717895507812 +elapsed time for k point: 0.0030066967010498047 solve_kpoint (0.45,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.58905458874334 (0.00704958% change) + iteration 1: trace = 10.58905458874505 (0.00704958% change) linmin: converged after 4 iterations. - iteration 2: trace = 10.58897895638349 (0.000714253% change) - linmin: converged after 5 iterations. - iteration 3: trace = 10.58897488550179 (3.84445e-05% change) - linmin: converged after 2 iterations. - iteration 4: trace = 10.58897478737543 (9.26684e-07% change) - linmin: converged after 2 iterations. - iteration 5: trace = 10.58897478401991 (3.16889e-08% change) - linmin: converged after 2 iterations. - iteration 6: trace = 10.58897478378886 (2.18196e-09% change) - linmin: converged after 2 iterations. + switching to approximate line minimization (decrease time by 56.3025%) + iteration 2: trace = 10.58897895638372 (0.000714253% change) + iteration 3: trace = 10.58897488550218 (3.84445e-05% change) + iteration 4: trace = 10.5889747873755 (9.26687e-07% change) + iteration 5: trace = 10.58897478401992 (3.16894e-08% change) + iteration 6: trace = 10.58897478378886 (2.18209e-09% change) iteration 7: trace = 10.58897478377235 (1.55945e-10% change) - linmin: converged after 2 iterations. - iteration 8: trace = 10.58897478377203 (2.93572e-12% change) + iteration 8: trace = 10.58897478377203 (2.96927e-12% change) Finished solving for bands 1 to 8 after 8 iterations. tmfreqs:, 10, 0.45, 0, 0, 0.45, 0.189641, 0.31149, 0.722112, 0.793866, 1.22816, 1.28262, 1.72816, 1.77885 -elapsed time for k point: 0.00127410888671875 +elapsed time for k point: 0.01150965690612793 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.58406017889885 (0.00705116% change) + iteration 1: trace = 10.58406017889665 (0.00705116% change) linmin: converged after 4 iterations. - iteration 2: trace = 10.58398461985988 (0.000713897% change) + iteration 2: trace = 10.58398461985964 (0.000713897% change) linmin: converged after 5 iterations. + switching to approximate line minimization (decrease time by 54.6584%) iteration 3: trace = 10.58398056403726 (3.83204e-05% change) - linmin: converged after 2 iterations. iteration 4: trace = 10.58398046806651 (9.06755e-07% change) - linmin: converged after 2 iterations. iteration 5: trace = 10.58398046509703 (2.80563e-08% change) + switching back to exact line minimization + iteration 6: trace = 10.58398046493152 (1.56376e-09% change) linmin: converged after 2 iterations. - iteration 6: trace = 10.58398046493152 (1.56375e-09% change) - linmin: converged after 2 iterations. - iteration 7: trace = 10.58398046491724 (1.34922e-10% change) + iteration 7: trace = 10.58398046491725 (1.34905e-10% change) linmin: converged after 1 iterations. - iteration 8: trace = 10.58398046491709 (1.49373e-12% change) + iteration 8: trace = 10.58398046491708 (1.52729e-12% change) Finished solving for bands 1 to 8 after 8 iterations. tmfreqs:, 11, 0.5, 0, 0, 0.5, 0.194775, 0.306403, 0.73165, 0.784262, 1.2441, 1.26666, 1.74884, 1.75817 -.elapsed time for k point: 0.001260519027709961 -Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.19477466366820315 at Vector3<0.5, 0.0, 0.0> -Band 2 range: 0.3064030262308451 at Vector3<0.5, 0.0, 0.0> to 0.46877485258677126 at Vector3<0.0, 0.0, 0.0> -Band 3 range: 0.5466257501319671 at Vector3<0.0, 0.0, 0.0> to 0.7316504426541647 at Vector3<0.5, 0.0, 0.0> -Band 4 range: 0.7842615905093817 at Vector3<0.5, 0.0, 0.0> to 0.9893486155437279 at Vector3<0.0, 0.0, 0.0> -Band 5 range: 1.0240548648147756 at Vector3<0.0, 0.0, 0.0> to 1.2440980042025898 at Vector3<0.5, 0.0, 0.0> -Band 6 range: 1.266656686185508 at Vector3<0.5, 0.0, 0.0> to 1.4970379696969367 at Vector3<0.0, 0.0, 0.0> -Band 7 range: 1.5115800994651423 at Vector3<0.0, 0.0, 0.0> to 1.7488359039910522 at Vector3<0.5, 0.0, 0.0> -Band 8 range: 1.7581683208483643 at Vector3<0.5, 0.0, 0.0> to 1.9999072007239114 at Vector3<0.0, 0.0, 0.0> -Gap from band 1 (0.19477466366820315) to band 2 (0.3064030262308451), 44.546421284286275% -Gap from band 2 (0.46877485258677126) to band 3 (0.5466257501319671), 15.334026262491836% -Gap from band 3 (0.7316504426541647) to band 4 (0.7842615905093817), 6.941187444158379% -Gap from band 4 (0.9893486155437279) to band 5 (1.0240548648147756), 3.4475205401818383% -Gap from band 5 (1.2440980042025898) to band 6 (1.266656686185508), 1.7969642410132252% -Gap from band 6 (1.4970379696969367) to band 7 (1.5115800994651423), 0.9666982936292511% -Gap from band 7 (1.7488359039910522) to band 8 (1.7581683208483643), 0.5322158890606666% -total elapsed time for run: 0.03560376167297363 +.elapsed time for k point: 0.002481222152709961 +Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.19477466366820304 at Vector3<0.5, 0.0, 0.0> +Band 2 range: 0.3064030262308443 at Vector3<0.5, 0.0, 0.0> to 0.46877485258665363 at Vector3<0.0, 0.0, 0.0> +Band 3 range: 0.5466257501315076 at Vector3<0.0, 0.0, 0.0> to 0.7316504426541638 at Vector3<0.5, 0.0, 0.0> +Band 4 range: 0.7842615905093807 at Vector3<0.5, 0.0, 0.0> to 0.9893486155436902 at Vector3<0.0, 0.0, 0.0> +Band 5 range: 1.024054864814716 at Vector3<0.0, 0.0, 0.0> to 1.2440980042025869 at Vector3<0.5, 0.0, 0.0> +Band 6 range: 1.266656686185507 at Vector3<0.5, 0.0, 0.0> to 1.4970379696967027 at Vector3<0.0, 0.0, 0.0> +Band 7 range: 1.5115800994651107 at Vector3<0.0, 0.0, 0.0> to 1.7488359039910497 at Vector3<0.5, 0.0, 0.0> +Band 8 range: 1.7581683208483638 at Vector3<0.5, 0.0, 0.0> to 1.999907200712497 at Vector3<0.0, 0.0, 0.0> +Gap from band 1 (0.19477466366820304) to band 2 (0.3064030262308443), 44.54642128428609% +Gap from band 2 (0.46877485258665363) to band 3 (0.5466257501315076), 15.334026262433209% +Gap from band 3 (0.7316504426541638) to band 4 (0.7842615905093807), 6.941187444158372% +Gap from band 4 (0.9893486155436902) to band 5 (1.024054864814716), 3.4475205401798323% +Gap from band 5 (1.2440980042025869) to band 6 (1.266656686185507), 1.7969642410133873% +Gap from band 6 (1.4970379696967027) to band 7 (1.5115800994651107), 0.966698293642798% +Gap from band 7 (1.7488359039910497) to band 8 (1.7581683208483638), 0.532215889060781% +total elapsed time for run: 0.4706714153289795 done -/tmp/meepFBAM2J/test_bragg_sine-0: 0.04s +/tmp/meepYM7cP9/test_bragg_sine-0: 0.49s -/tmp/meepFBAM2J/test_compute_field_energy-0 +/tmp/meepYM7cP9/test_compute_field_energy-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -6815,7 +6784,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.00165557861328125 +elapsed time for initialization: 0.01233816146850586 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -6926,7 +6895,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.14252042770385742 +elapsed time for k point: 2.129030466079712 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -7177,7 +7146,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.43862104415893555 +elapsed time for k point: 9.646563291549683 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7234,7 +7203,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09358334541320801 +elapsed time for k point: 1.3842582702636719 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7287,7 +7256,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08686447143554688 +elapsed time for k point: 1.2986199855804443 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7348,7 +7317,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10115575790405273 +elapsed time for k point: 0.7573120594024658 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7441,7 +7410,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15643000602722168 +elapsed time for k point: 2.3032517433166504 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -7512,7 +7481,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11791586875915527 +elapsed time for k point: 2.3107168674468994 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7573,7 +7542,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10086846351623535 +elapsed time for k point: 1.9834604263305664 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7626,7 +7595,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08663654327392578 +elapsed time for k point: 1.425734281539917 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7678,7 +7647,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08432149887084961 +elapsed time for k point: 1.3707375526428223 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7730,7 +7699,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08300995826721191 +elapsed time for k point: 1.205918312072754 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7771,7 +7740,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06568264961242676 +elapsed time for k point: 1.021543025970459 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7818,7 +7787,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07610464096069336 +elapsed time for k point: 1.1438398361206055 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7881,7 +7850,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.1041417121887207 +elapsed time for k point: 1.3204009532928467 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7954,7 +7923,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12189626693725586 +elapsed time for k point: 1.2770380973815918 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -8149,7 +8118,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.2521073818206787 +elapsed time for k point: 1.02024245262146 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -8161,13 +8130,13 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.1149768829345703 +total elapsed time for run: 31.643897771835327 done Fixing h-field (band 8) phase by -1 + 2.61271e-07i; max ampl. = 4.48388 D-energy-components:, 16, 8, 0.499991, 0.500009, 0 -./tmp/meepFBAM2J/test_compute_field_energy-0: 2.12s +./tmp/meepYM7cP9/test_compute_field_energy-0: 31.67s -/tmp/meepFBAM2J/test_compute_group_velocity-0 +/tmp/meepYM7cP9/test_compute_group_velocity-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -8210,7 +8179,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0015666484832763672 +elapsed time for initialization: 0.012429952621459961 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -8321,7 +8290,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.14207863807678223 +elapsed time for k point: 0.8549776077270508 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -8572,7 +8541,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.4276158809661865 +elapsed time for k point: 4.438878536224365 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8629,7 +8598,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09370088577270508 +elapsed time for k point: 0.8408718109130859 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8682,7 +8651,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08678150177001953 +elapsed time for k point: 1.061457633972168 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8743,7 +8712,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10112285614013672 +elapsed time for k point: 1.249284029006958 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8836,7 +8805,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15671753883361816 +elapsed time for k point: 1.933985948562622 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -8907,7 +8876,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11805438995361328 +elapsed time for k point: 1.2681751251220703 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8968,7 +8937,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10089421272277832 +elapsed time for k point: 1.0688607692718506 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9021,7 +8990,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08663034439086914 +elapsed time for k point: 0.7947580814361572 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9073,7 +9042,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08325529098510742 +elapsed time for k point: 0.5552585124969482 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9125,7 +9094,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08301782608032227 +elapsed time for k point: 0.8350625038146973 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9166,7 +9135,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06577277183532715 +elapsed time for k point: 0.754626989364624 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9213,7 +9182,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07752370834350586 +elapsed time for k point: 0.7731056213378906 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9276,7 +9245,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10425043106079102 +elapsed time for k point: 1.0200238227844238 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9349,7 +9318,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12186264991760254 +elapsed time for k point: 0.5877995491027832 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -9544,7 +9513,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -.elapsed time for k point: 0.25205469131469727 +.elapsed time for k point: 2.223787546157837 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -9556,11 +9525,11 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.1043541431427 +total elapsed time for run: 20.276565074920654 done -/tmp/meepFBAM2J/test_compute_group_velocity-0: 2.11s +/tmp/meepYM7cP9/test_compute_group_velocity-0: 20.29s -/tmp/meepFBAM2J/test_compute_integrals-0 +/tmp/meepYM7cP9/test_compute_integrals-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -9603,7 +9572,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0016412734985351562 +elapsed time for initialization: 0.01835799217224121 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -9714,7 +9683,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.14267992973327637 +elapsed time for k point: 1.2873408794403076 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -9965,7 +9934,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.4285774230957031 +elapsed time for k point: 5.779906272888184 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10022,7 +9991,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09406447410583496 +elapsed time for k point: 0.737501859664917 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10075,7 +10044,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08750224113464355 +elapsed time for k point: 0.760944128036499 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10136,7 +10105,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10080623626708984 +elapsed time for k point: 0.7617201805114746 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10229,7 +10198,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15682148933410645 +elapsed time for k point: 0.865443229675293 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -10300,7 +10269,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11831521987915039 +elapsed time for k point: 1.4545629024505615 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10361,7 +10330,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10126876831054688 +elapsed time for k point: 1.077078104019165 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10414,7 +10383,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.0870964527130127 +elapsed time for k point: 1.1351864337921143 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10466,7 +10435,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.0839548110961914 +elapsed time for k point: 0.6590268611907959 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10518,7 +10487,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08337759971618652 +elapsed time for k point: 0.6096739768981934 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10559,7 +10528,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06594109535217285 +elapsed time for k point: 0.7453856468200684 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10606,7 +10575,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07646489143371582 +elapsed time for k point: 0.953669548034668 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10669,7 +10638,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10452628135681152 +elapsed time for k point: 1.1814427375793457 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10742,7 +10711,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.1221761703491211 +elapsed time for k point: 1.2957422733306885 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -10937,7 +10906,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.2519662380218506 +elapsed time for k point: 2.5931460857391357 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -10949,14 +10918,14 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.108715295791626 +total elapsed time for run: 21.935835123062134 done Fixing h-field (band 8) phase by -1 + 2.61271e-07i; max ampl. = 4.48388 H-energy-components:, 16, 8, 0, 0, 1 Fixing e-field (band 8) phase by 6.12323e-17 + -1i; max ampl. = 1.10099 -./tmp/meepFBAM2J/test_compute_integrals-0: 2.11s +./tmp/meepYM7cP9/test_compute_integrals-0: 21.97s -/tmp/meepFBAM2J/test_diamond-0 +/tmp/meepYM7cP9/test_diamond-0 ======================== Initializing eigensolver data Computing 5 bands with 1e-12 tolerance @@ -11016,7 +10985,7 @@ Vector3<0.325, 0.75, 0.425> Vector3<0.35, 0.75, 0.4> Vector3<0.375, 0.75, 0.375> -elapsed time for initialization: 0.02442479133605957 +elapsed time for initialization: 0.2795538902282715 solve_kpoint (0,0.5,0.5): freqs:, k index, k1, k2, k3, kmag/2pi, band 1, band 2, band 3, band 4, band 5 Solving for bands 1 to 5... @@ -11133,7 +11102,7 @@ iteration 54: trace = 1.074849137530236 (7.26549e-11% change) Finished solving for bands 1 to 5 after 54 iterations. freqs:, 1, 0, 0.5, 0.5, 1, 0.38015, 0.381243, 0.495263, 0.496788, 0.541208 -elapsed time for k point: 0.408428430557251 +elapsed time for k point: 6.732161521911621 solve_kpoint (0,0.525,0.475): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11207,7 +11176,7 @@ iteration 34: trace = 1.072165047038118 (4.90204e-11% change) Finished solving for bands 1 to 5 after 34 iterations. freqs:, 2, 0, 0.525, 0.475, 1.0025, 0.380386, 0.382168, 0.495624, 0.497176, 0.537208 -elapsed time for k point: 0.258709192276001 +elapsed time for k point: 4.9543046951293945 solve_kpoint (0,0.55,0.45): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11272,7 +11241,7 @@ iteration 30: trace = 1.065499286544839 (4.35754e-11% change) Finished solving for bands 1 to 5 after 30 iterations. freqs:, 3, 0, 0.55, 0.45, 1.00995, 0.380966, 0.38483, 0.496711, 0.498342, 0.526501 -elapsed time for k point: 0.22834539413452148 +elapsed time for k point: 3.800631046295166 solve_kpoint (0,0.575,0.425): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11335,7 +11304,7 @@ iteration 29: trace = 1.057289581654964 (3.32661e-11% change) Finished solving for bands 1 to 5 after 29 iterations. freqs:, 4, 0, 0.575, 0.425, 1.02225, 0.381461, 0.388864, 0.498536, 0.500287, 0.511601 -elapsed time for k point: 0.2204756736755371 +elapsed time for k point: 2.527355432510376 solve_kpoint (0,0.6,0.4): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11396,7 +11365,7 @@ iteration 28: trace = 1.04912749670163 (7.79496e-11% change) Finished solving for bands 1 to 5 after 28 iterations. freqs:, 5, 0, 0.6, 0.4, 1.03923, 0.381077, 0.393446, 0.49495, 0.501109, 0.503014 -elapsed time for k point: 0.21355295181274414 +elapsed time for k point: 2.974879026412964 solve_kpoint (0,0.625,0.375): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11495,26 +11464,26 @@ iteration 45: trace = 1.041449469149454 (8.31082e-11% change) Finished solving for bands 1 to 5 after 45 iterations. freqs:, 6, 0, 0.625, 0.375, 1.06066, 0.378621, 0.396729, 0.479263, 0.504432, 0.506514 -elapsed time for k point: 0.3395874500274658 +elapsed time for k point: 3.3295464515686035 Fixing d-field (band 1) phase by 0.997721 + 0.0674729i; max ampl. = 12.9762 D-energy-components:, 6, 1, 0.0477669, 0.476092, 0.476141 -Outputting /tmp/meepFBAM2J/test_diamond-0-dpwr.k06.b01.h5... +Outputting /tmp/meepYM7cP9/test_diamond-0-dpwr.k06.b01.h5... D-energy-components:, 6, 1, 0.0477669, 0.476092, 0.476141 Fixing d-field (band 2) phase by 0.997721 + 0.0674729i; max ampl. = 12.1515 D-energy-components:, 6, 2, 0.232067, 0.383937, 0.383996 -Outputting /tmp/meepFBAM2J/test_diamond-0-dpwr.k06.b02.h5... +Outputting /tmp/meepYM7cP9/test_diamond-0-dpwr.k06.b02.h5... D-energy-components:, 6, 2, 0.232067, 0.383937, 0.383996 Fixing d-field (band 3) phase by 0.0674729 + -0.997721i; max ampl. = 13.3616 D-energy-components:, 6, 3, 0.736337, 0.13197, 0.131693 -Outputting /tmp/meepFBAM2J/test_diamond-0-dpwr.k06.b03.h5... +Outputting /tmp/meepYM7cP9/test_diamond-0-dpwr.k06.b03.h5... D-energy-components:, 6, 3, 0.736337, 0.13197, 0.131693 Fixing d-field (band 4) phase by 0.997721 + 0.0674729i; max ampl. = 7.97915 D-energy-components:, 6, 4, 0.11714, 0.441055, 0.441805 -Outputting /tmp/meepFBAM2J/test_diamond-0-dpwr.k06.b04.h5... +Outputting /tmp/meepYM7cP9/test_diamond-0-dpwr.k06.b04.h5... D-energy-components:, 6, 4, 0.11714, 0.441055, 0.441805 Fixing d-field (band 5) phase by -0.997721 + -0.0674729i; max ampl. = 12.8979 D-energy-components:, 6, 5, 0.238579, 0.435375, 0.326046 -Outputting /tmp/meepFBAM2J/test_diamond-0-dpwr.k06.b05.h5... +Outputting /tmp/meepYM7cP9/test_diamond-0-dpwr.k06.b05.h5... D-energy-components:, 6, 5, 0.238579, 0.435375, 0.326046 solve_kpoint (0,0.6,0.3): Solving for bands 1 to 5... @@ -11609,7 +11578,7 @@ iteration 44: trace = 1.012177885713604 (8.02686e-11% change) Finished solving for bands 1 to 5 after 44 iterations. freqs:, 7, 0, 0.6, 0.3, 0.994987, 0.369582, 0.388559, 0.467091, 0.487657, 0.518291 -elapsed time for k point: 0.33191609382629395 +elapsed time for k point: 2.1923775672912598 solve_kpoint (0,0.575,0.225): Solving for bands 1 to 5... linmin: converged after 4 iterations. @@ -11761,2366 +11730,2395 @@ linmin: converged after 4 iterations. iteration 71: trace = 0.9844601746300234 (0.0199223% change) linmin: converged after 6 iterations. - switching to approximate line minimization (decrease time by 55.0263%) iteration 72: trace = 0.9843700916746623 (0.00915091% change) - iteration 73: trace = 0.9843454551658701 (0.0025028% change) - iteration 74: trace = 0.9843309741360176 (0.00147114% change) - iteration 75: trace = 0.9843269359739925 (0.000410245% change) - iteration 76: trace = 0.9843259254952034 (0.000102657% change) - iteration 77: trace = 0.9843252602722019 (6.75816e-05% change) - iteration 78: trace = 0.9843249585536633 (3.06523e-05% change) - iteration 79: trace = 0.9843248269988087 (1.3365e-05% change) - iteration 80: trace = 0.98432476421352 (6.37851e-06% change) - iteration 81: trace = 0.9843247334123673 (3.12917e-06% change) - iteration 82: trace = 0.984324723962157 (9.6007e-07% change) - iteration 83: trace = 0.9843247200124078 (4.01265e-07% change) - iteration 84: trace = 0.9843247177615019 (2.28675e-07% change) - iteration 85: trace = 0.9843247140390904 (3.78169e-07% change) - iteration 86: trace = 0.9843247059908917 (8.17637e-07% change) - iteration 87: trace = 0.9843246878856029 (1.83936e-06% change) - iteration 88: trace = 0.9843246566643047 (3.17185e-06% change) - iteration 89: trace = 0.9843246205399492 (3.66996e-06% change) - iteration 90: trace = 0.9843246064847049 (1.42791e-06% change) - iteration 91: trace = 0.9843246017402523 (4.82001e-07% change) - iteration 92: trace = 0.9843246002807224 (1.48277e-07% change) - iteration 93: trace = 0.9843245999238864 (3.62519e-08% change) - iteration 94: trace = 0.9843245998039818 (1.21814e-08% change) - iteration 95: trace = 0.9843245997561044 (4.86398e-09% change) - iteration 96: trace = 0.9843245997430989 (1.32126e-09% change) - iteration 97: trace = 0.9843245997404488 (2.69231e-10% change) - iteration 98: trace = 0.9843245997396497 (8.11865e-11% change) + linmin: converged after 4 iterations. + iteration 73: trace = 0.9843454551516437 (0.0025028% change) + linmin: converged after 5 iterations. + iteration 74: trace = 0.9843309741606924 (0.00147114% change) + linmin: converged after 3 iterations. + iteration 75: trace = 0.9843269359841216 (0.000410247% change) + linmin: converged after 3 iterations. + iteration 76: trace = 0.9843259254957233 (0.000102658% change) + linmin: converged after 3 iterations. + iteration 77: trace = 0.984325260278889 (6.7581e-05% change) + linmin: converged after 16 iterations. + iteration 78: trace = 0.9843249585574556 (3.06526e-05% change) + linmin: converged after 3 iterations. + iteration 79: trace = 0.9843248270013296 (1.33651e-05% change) + linmin: converged after 2 iterations. + iteration 80: trace = 0.9843247642150001 (6.37862e-06% change) + linmin: converged after 21 iterations. + iteration 81: trace = 0.9843247334132978 (3.12922e-06% change) + linmin: converged after 3 iterations. + iteration 82: trace = 0.9843247239626907 (9.60111e-07% change) + linmin: converged after 3 iterations. + iteration 83: trace = 0.9843247200126927 (4.0129e-07% change) + linmin: converged after 5 iterations. + iteration 84: trace = 0.9843247177619137 (2.28662e-07% change) + linmin: converged after 13 iterations. + iteration 85: trace = 0.9843247140405498 (3.78063e-07% change) + large trace change predicted (8.17085e-07%) + linmin: converged after 3 iterations. + iteration 86: trace = 0.9843247059977581 (8.17087e-07% change) + large trace change predicted (1.83763e-06%) + linmin: converged after 3 iterations. + iteration 87: trace = 0.9843246879096608 (1.83761e-06% change) + linmin: converged after 4 iterations. + iteration 88: trace = 0.9843246566924536 (3.17143e-06% change) + linmin: converged after 3 iterations. + iteration 89: trace = 0.9843246205594831 (3.67084e-06% change) + linmin: converged after 4 iterations. + iteration 90: trace = 0.9843246064914508 (1.42921e-06% change) + linmin: converged after 4 iterations. + iteration 91: trace = 0.9843246017419645 (4.82512e-07% change) + linmin: converged after 4 iterations. + iteration 92: trace = 0.9843246002812466 (1.48398e-07% change) + linmin: converged after 3 iterations. + iteration 93: trace = 0.9843245999240308 (3.62904e-08% change) + linmin: converged after 2 iterations. + iteration 94: trace = 0.9843245998040704 (1.21871e-08% change) + linmin: converged after 5 iterations. + iteration 95: trace = 0.9843245997561378 (4.86959e-09% change) + linmin: converged after 6 iterations. + iteration 96: trace = 0.9843245997431125 (1.32328e-09% change) + linmin: converged after 3 iterations. + iteration 97: trace = 0.984324599740466 (2.68858e-10% change) + linmin: converged after 2 iterations. + iteration 98: trace = 0.9843245997396692 (8.09496e-11% change) Finished solving for bands 1 to 5 after 98 iterations. freqs:, 8, 0, 0.575, 0.225, 0.940744, 0.356415, 0.3702, 0.457212, 0.470085, 0.538723 -elapsed time for k point: 0.7178797721862793 +elapsed time for k point: 15.80350637435913 solve_kpoint (0,0.55,0.15): Solving for bands 1 to 5... linmin: converged after 4 iterations. - iteration 1: trace = 0.9646769169844729 (2.39738% change) + iteration 1: trace = 0.9646769162886698 (2.39738% change) linmin: converged after 4 iterations. - iteration 2: trace = 0.9596027660893347 (0.527382% change) + iteration 2: trace = 0.9596027655434911 (0.527382% change) linmin: converged after 4 iterations. - iteration 3: trace = 0.9585165717033106 (0.113256% change) + iteration 3: trace = 0.958516571280313 (0.113256% change) linmin: converged after 4 iterations. - iteration 4: trace = 0.957943289542284 (0.0598272% change) + iteration 4: trace = 0.9579432893126026 (0.0598272% change) linmin: converged after 4 iterations. - iteration 5: trace = 0.9577534784129706 (0.0198164% change) + iteration 5: trace = 0.9577534782664552 (0.0198164% change) linmin: converged after 4 iterations. - iteration 6: trace = 0.9577044743992946 (0.00511669% change) + iteration 6: trace = 0.9577044743066758 (0.00511668% change) linmin: converged after 4 iterations. - iteration 7: trace = 0.957678608758347 (0.00270083% change) - linmin: converged after 5 iterations. - iteration 8: trace = 0.9576698781250785 (0.00091165% change) - linmin: converged after 5 iterations. - iteration 9: trace = 0.957662913248986 (0.000727276% change) + iteration 7: trace = 0.9576786087074998 (0.00270083% change) + linmin: converged after 4 iterations. + iteration 8: trace = 0.9576698780972583 (0.000911647% change) + linmin: converged after 4 iterations. + iteration 9: trace = 0.957662913242139 (0.000727274% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.957659602937796 (0.000345666% change) + iteration 10: trace = 0.9576596029390384 (0.000345665% change) linmin: converged after 5 iterations. - iteration 11: trace = 0.9576578418186148 (0.000183898% change) + iteration 11: trace = 0.9576578418226341 (0.000183898% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.9576568119794555 (0.000107537% change) - linmin: converged after 6 iterations. - iteration 13: trace = 0.9576563729664611 (4.58424e-05% change) + iteration 12: trace = 0.9576568119836578 (0.000107537% change) linmin: converged after 5 iterations. - iteration 14: trace = 0.957656162939267 (2.19314e-05% change) + iteration 13: trace = 0.9576563729700537 (4.58425e-05% change) + linmin: converged after 6 iterations. + iteration 14: trace = 0.957656162942213 (2.19314e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 0.9576560823066533 (8.41979e-06% change) + iteration 15: trace = 0.9576560823091441 (8.41984e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 0.957656002306946 (8.3537e-06% change) - linmin: converged after 7 iterations. - iteration 17: trace = 0.9576558845368066 (1.22978e-05% change) - linmin: converged after 14 iterations. - iteration 18: trace = 0.9576557606442895 (1.29371e-05% change) + iteration 16: trace = 0.957656002308769 (8.35377e-06% change) + linmin: converged after 4 iterations. + iteration 17: trace = 0.9576558845376733 (1.22979e-05% change) linmin: converged after 5 iterations. - iteration 19: trace = 0.9576556898704878 (7.39032e-06% change) + iteration 18: trace = 0.9576557606444888 (1.29371e-05% change) + linmin: converged after 4 iterations. + iteration 19: trace = 0.957655689870502 (7.39034e-06% change) linmin: converged after 2 iterations. - iteration 20: trace = 0.9576556668427216 (2.4046e-06% change) + iteration 20: trace = 0.9576556668427234 (2.4046e-06% change) linmin: converged after 2 iterations. - iteration 21: trace = 0.9576556603473553 (6.78257e-07% change) + iteration 21: trace = 0.9576556603473596 (6.78257e-07% change) linmin: converged after 2 iterations. - iteration 22: trace = 0.9576556586034581 (1.82101e-07% change) + iteration 22: trace = 0.9576556586034578 (1.82101e-07% change) linmin: converged after 2 iterations. - iteration 23: trace = 0.9576556582296465 (3.9034e-08% change) - linmin: converged after 3 iterations. - iteration 24: trace = 0.9576556581383999 (9.52812e-09% change) + iteration 23: trace = 0.9576556582296438 (3.90343e-08% change) linmin: converged after 2 iterations. - iteration 25: trace = 0.9576556581169042 (2.24462e-09% change) + iteration 24: trace = 0.9576556581383974 (9.52811e-09% change) linmin: converged after 2 iterations. - iteration 26: trace = 0.9576556581121087 (5.00754e-10% change) - linmin: converged after 3 iterations. - iteration 27: trace = 0.9576556581107256 (1.44427e-10% change) + iteration 25: trace = 0.9576556581169067 (2.24409e-09% change) linmin: converged after 3 iterations. - iteration 28: trace = 0.957655658110388 (3.52547e-11% change) + iteration 26: trace = 0.9576556581121116 (5.00707e-10% change) + linmin: converged after 2 iterations. + iteration 27: trace = 0.9576556581107267 (1.44613e-10% change) + linmin: converged after 6 iterations. + iteration 28: trace = 0.9576556581103903 (3.51272e-11% change) Finished solving for bands 1 to 5 after 28 iterations. freqs:, 9, 0, 0.55, 0.15, 0.9, 0.344555, 0.351994, 0.449598, 0.455588, 0.552575 -elapsed time for k point: 0.21312189102172852 +elapsed time for k point: 1.2785236835479736 solve_kpoint (0,0.525,0.075): Solving for bands 1 to 5... linmin: converged after 4 iterations. - iteration 1: trace = 0.9479336872268764 (2.3896% change) + iteration 1: trace = 0.9479336872233943 (2.3896% change) + linmin: converged after 4 iterations. + iteration 2: trace = 0.9430867597604793 (0.512626% change) linmin: converged after 4 iterations. - iteration 2: trace = 0.9430867597552535 (0.512626% change) + iteration 3: trace = 0.9419818739511361 (0.117225% change) linmin: converged after 4 iterations. - iteration 3: trace = 0.9419818739464183 (0.117225% change) + iteration 4: trace = 0.9413709083778428 (0.0648806% change) linmin: converged after 4 iterations. - iteration 4: trace = 0.9413709083740591 (0.0648806% change) + iteration 5: trace = 0.9411784896466663 (0.0204424% change) linmin: converged after 4 iterations. - iteration 5: trace = 0.9411784896437538 (0.0204424% change) + iteration 6: trace = 0.9411437673700729 (0.0036893% change) linmin: converged after 4 iterations. - iteration 6: trace = 0.9411437673677087 (0.0036893% change) + iteration 7: trace = 0.9411282197641757 (0.001652% change) linmin: converged after 4 iterations. - iteration 7: trace = 0.9411282197623502 (0.001652% change) + iteration 8: trace = 0.9411228844443945 (0.000566908% change) linmin: converged after 5 iterations. - iteration 8: trace = 0.94112288444301 (0.000566908% change) + iteration 9: trace = 0.9411177224094729 (0.000548499% change) linmin: converged after 5 iterations. - iteration 9: trace = 0.9411177224087071 (0.000548499% change) + iteration 10: trace = 0.9411142194220592 (0.000372216% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.9411142194217064 (0.000372216% change) - linmin: converged after 4 iterations. - iteration 11: trace = 0.941112530248563 (0.000179487% change) + iteration 11: trace = 0.9411125302487315 (0.000179487% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.9411116700160878 (9.1406e-05% change) - linmin: converged after 6 iterations. - iteration 13: trace = 0.9411114151348848 (2.7083e-05% change) + iteration 12: trace = 0.9411116700161734 (9.1406e-05% change) + linmin: converged after 5 iterations. + iteration 13: trace = 0.9411114151349418 (2.7083e-05% change) linmin: converged after 2 iterations. - iteration 14: trace = 0.9411113125577724 (1.08996e-05% change) + iteration 14: trace = 0.9411113125578108 (1.08996e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 0.941111284045674 (3.02962e-06% change) + iteration 15: trace = 0.9411112840457022 (3.02962e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 0.9411112731924729 (1.15323e-06% change) - linmin: converged after 3 iterations. - iteration 17: trace = 0.9411112675855253 (5.95779e-07% change) + iteration 16: trace = 0.9411112731924944 (1.15323e-06% change) + linmin: converged after 4 iterations. + iteration 17: trace = 0.9411112675855424 (5.9578e-07% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.9411112644312122 (3.35169e-07% change) + iteration 18: trace = 0.9411112644312221 (3.3517e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 0.9411112620729394 (2.50584e-07% change) + iteration 19: trace = 0.9411112620729449 (2.50584e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 0.9411112600571756 (2.1419e-07% change) + iteration 20: trace = 0.9411112600571752 (2.1419e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 0.9411112586302713 (1.51619e-07% change) + iteration 21: trace = 0.9411112586302788 (1.51618e-07% change) linmin: converged after 2 iterations. - iteration 22: trace = 0.9411112579896662 (6.8069e-08% change) + iteration 22: trace = 0.941111257989665 (6.80699e-08% change) linmin: converged after 2 iterations. - iteration 23: trace = 0.9411112578179187 (1.82494e-08% change) + iteration 23: trace = 0.9411112578179182 (1.82494e-08% change) + linmin: converged after 4 iterations. + iteration 24: trace = 0.9411112577748086 (4.5807e-09% change) linmin: converged after 2 iterations. - iteration 24: trace = 0.9411112577748133 (4.58027e-09% change) + iteration 25: trace = 0.9411112577644269 (1.10313e-09% change) linmin: converged after 2 iterations. - iteration 25: trace = 0.9411112577644249 (1.10384e-09% change) + iteration 26: trace = 0.9411112577622895 (2.27115e-10% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.9411112577622929 (2.26548e-10% change) - linmin: converged after 4 iterations. - iteration 27: trace = 0.9411112577617218 (6.06834e-11% change) + iteration 27: trace = 0.9411112577617218 (6.03295e-11% change) Finished solving for bands 1 to 5 after 27 iterations. freqs:, 10, 0, 0.525, 0.075, 0.874643, 0.336533, 0.339294, 0.444662, 0.446211, 0.562057 -elapsed time for k point: 0.20547938346862793 +elapsed time for k point: 2.3029918670654297 solve_kpoint (0,0.5,0): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 0.9431496225335951 (2.3985% change) + iteration 1: trace = 0.9431496225335017 (2.3985% change) linmin: converged after 5 iterations. - iteration 2: trace = 0.9380796204968411 (0.539009% change) + iteration 2: trace = 0.9380796204968815 (0.539009% change) linmin: converged after 4 iterations. - iteration 3: trace = 0.9367721035397272 (0.13948% change) + iteration 3: trace = 0.9367721035397474 (0.13948% change) linmin: converged after 4 iterations. - iteration 4: trace = 0.9359917825716024 (0.0833336% change) + iteration 4: trace = 0.9359917825716 (0.0833336% change) linmin: converged after 4 iterations. - iteration 5: trace = 0.9357711657243538 (0.0235732% change) + iteration 5: trace = 0.9357711657243475 (0.0235732% change) linmin: converged after 4 iterations. - iteration 6: trace = 0.9357390464145816 (0.00343245% change) + iteration 6: trace = 0.9357390464145767 (0.00343245% change) linmin: converged after 4 iterations. - iteration 7: trace = 0.9357282065214865 (0.00115844% change) - linmin: converged after 5 iterations. - iteration 8: trace = 0.9357260906567764 (0.00022612% change) + iteration 7: trace = 0.9357282065214827 (0.00115844% change) linmin: converged after 4 iterations. - iteration 9: trace = 0.935725146239474 (0.000100929% change) - linmin: converged after 2 iterations. - iteration 10: trace = 0.9357245153926679 (6.7418e-05% change) - linmin: converged after 5 iterations. - iteration 11: trace = 0.9357241186857101 (4.23957e-05% change) + iteration 8: trace = 0.9357260906567758 (0.00022612% change) linmin: converged after 6 iterations. - iteration 12: trace = 0.9357237683382568 (3.74413e-05% change) - linmin: converged after 5 iterations. - iteration 13: trace = 0.9357236170894796 (1.61638e-05% change) + iteration 9: trace = 0.9357251462394733 (0.000100929% change) linmin: converged after 2 iterations. - iteration 14: trace = 0.9357235495974401 (7.21282e-06% change) + iteration 10: trace = 0.9357245153926672 (6.7418e-05% change) + linmin: converged after 4 iterations. + iteration 11: trace = 0.9357241186857073 (4.23957e-05% change) + linmin: converged after 18 iterations. + iteration 12: trace = 0.9357237683382228 (3.74413e-05% change) + linmin: converged after 4 iterations. + iteration 13: trace = 0.9357236170895995 (1.61638e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 0.9357235309444076 (1.99343e-06% change) + iteration 14: trace = 0.9357235495974199 (7.21283e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 0.9357235256266057 (5.68309e-07% change) + iteration 15: trace = 0.9357235309444201 (1.99343e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 0.9357235236195156 (2.14496e-07% change) + iteration 16: trace = 0.9357235256265997 (5.68311e-07% change) linmin: converged after 2 iterations. - iteration 18: trace = 0.9357235229374931 (7.28872e-08% change) + iteration 17: trace = 0.9357235236195184 (2.14495e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 0.9357235227208449 (2.3153e-08% change) + iteration 18: trace = 0.9357235229374905 (7.28878e-08% change) linmin: converged after 2 iterations. - iteration 20: trace = 0.9357235226594707 (6.55901e-09% change) + iteration 19: trace = 0.9357235227208447 (2.31528e-08% change) linmin: converged after 2 iterations. - iteration 21: trace = 0.9357235226426128 (1.80158e-09% change) - linmin: converged after 4 iterations. - iteration 22: trace = 0.9357235226371344 (5.85472e-10% change) - linmin: converged after 3 iterations. - iteration 23: trace = 0.9357235226350299 (2.2491e-10% change) - linmin: converged after 3 iterations. - iteration 24: trace = 0.9357235226340201 (1.07911e-10% change) + iteration 20: trace = 0.9357235226594689 (6.55918e-09% change) linmin: converged after 3 iterations. - iteration 25: trace = 0.9357235226332379 (8.35998e-11% change) + iteration 21: trace = 0.9357235226426152 (1.80115e-09% change) + linmin: converged after 2 iterations. + iteration 22: trace = 0.9357235226371334 (5.85828e-10% change) + linmin: converged after 2 iterations. + iteration 23: trace = 0.9357235226350291 (2.24887e-10% change) + linmin: converged after 2 iterations. + iteration 24: trace = 0.9357235226340188 (1.0797e-10% change) + linmin: converged after 6 iterations. + iteration 25: trace = 0.9357235226332389 (8.33507e-11% change) Finished solving for bands 1 to 5 after 25 iterations. freqs:, 11, 0, 0.5, 0, 0.866025, 0.333545, 0.334937, 0.442371, 0.443555, 0.565558 -elapsed time for k point: 0.19082999229431152 +elapsed time for k point: 4.6752026081085205 solve_kpoint (0,0.4,0): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 0.953165617262801 (2.95521% change) + iteration 1: trace = 0.9531656172624499 (2.95521% change) linmin: converged after 4 iterations. - iteration 2: trace = 0.9465651869299327 (0.694881% change) + iteration 2: trace = 0.9465651869298157 (0.694881% change) linmin: converged after 3 iterations. - iteration 3: trace = 0.9460975825934346 (0.0494123% change) - linmin: converged after 4 iterations. - iteration 4: trace = 0.9458503027171157 (0.0261402% change) - linmin: converged after 4 iterations. - iteration 5: trace = 0.945809012351682 (0.00436552% change) + iteration 3: trace = 0.9460975825933158 (0.0494123% change) linmin: converged after 4 iterations. - iteration 6: trace = 0.9457956329513593 (0.00141461% change) - linmin: converged after 4 iterations. - iteration 7: trace = 0.9457917144911114 (0.000414304% change) + iteration 4: trace = 0.9458503027170211 (0.0261402% change) + linmin: converged after 3 iterations. + iteration 5: trace = 0.9458090123515988 (0.00436552% change) linmin: converged after 4 iterations. - iteration 8: trace = 0.945790828863094 (9.36388e-05% change) + iteration 6: trace = 0.9457956329512955 (0.00141461% change) linmin: converged after 4 iterations. - iteration 9: trace = 0.9457904833985105 (3.65265e-05% change) + iteration 7: trace = 0.9457917144910544 (0.000414304% change) + linmin: converged after 37 iterations. + iteration 8: trace = 0.9457908288630485 (9.36388e-05% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.9457903738934277 (1.15782e-05% change) + iteration 9: trace = 0.9457904833984333 (3.65265e-05% change) linmin: converged after 3 iterations. - iteration 11: trace = 0.9457903287956939 (4.76826e-06% change) + iteration 10: trace = 0.9457903738934199 (1.15781e-05% change) linmin: converged after 3 iterations. - iteration 12: trace = 0.9457903098667367 (2.00139e-06% change) + iteration 11: trace = 0.945790328795686 (4.76826e-06% change) + linmin: converged after 4 iterations. + iteration 12: trace = 0.9457903098667285 (2.00139e-06% change) linmin: converged after 2 iterations. - iteration 13: trace = 0.9457903008332844 (9.55122e-07% change) + iteration 13: trace = 0.9457903008332738 (9.55122e-07% change) linmin: converged after 2 iterations. - iteration 14: trace = 0.9457902938373142 (7.39696e-07% change) + iteration 14: trace = 0.9457902938373115 (7.39695e-07% change) linmin: converged after 2 iterations. - iteration 15: trace = 0.9457902889826197 (5.13295e-07% change) + iteration 15: trace = 0.945790288982615 (5.13295e-07% change) linmin: converged after 2 iterations. - iteration 16: trace = 0.9457902856358886 (3.53856e-07% change) + iteration 16: trace = 0.9457902856358905 (3.53855e-07% change) linmin: converged after 2 iterations. - iteration 17: trace = 0.9457902842649575 (1.44951e-07% change) + iteration 17: trace = 0.9457902842649593 (1.44951e-07% change) linmin: converged after 2 iterations. - iteration 18: trace = 0.9457902838788865 (4.08199e-08% change) + iteration 18: trace = 0.9457902838788883 (4.08199e-08% change) linmin: converged after 2 iterations. - iteration 19: trace = 0.9457902837821105 (1.02323e-08% change) + iteration 19: trace = 0.9457902837821124 (1.02323e-08% change) linmin: converged after 2 iterations. - iteration 20: trace = 0.9457902837614043 (2.1893e-09% change) - linmin: converged after 4 iterations. - iteration 21: trace = 0.9457902837571461 (4.50221e-10% change) - linmin: converged after 3 iterations. - iteration 22: trace = 0.9457902837561442 (1.05941e-10% change) + iteration 20: trace = 0.9457902837614034 (2.1896e-09% change) + linmin: converged after 7 iterations. + iteration 21: trace = 0.945790283757144 (4.5035e-10% change) linmin: converged after 3 iterations. - iteration 23: trace = 0.9457902837559176 (2.39584e-11% change) + iteration 22: trace = 0.9457902837561423 (1.05917e-10% change) + linmin: converged after 4 iterations. + iteration 23: trace = 0.9457902837559192 (2.35828e-11% change) Finished solving for bands 1 to 5 after 23 iterations. freqs:, 12, 0, 0.4, 0, 0.69282, 0.299948, 0.301256, 0.47018, 0.471285, 0.567351 -elapsed time for k point: 0.17614054679870605 +elapsed time for k point: 3.7558910846710205 solve_kpoint (0,0.3,0): Solving for bands 1 to 5... linmin: converged after 6 iterations. - iteration 1: trace = 0.9838330564809288 (2.82864% change) + iteration 1: trace = 0.9838330564807534 (2.82864% change) linmin: converged after 4 iterations. - iteration 2: trace = 0.9767698261612532 (0.720516% change) + iteration 2: trace = 0.9767698261611588 (0.720516% change) linmin: converged after 3 iterations. - iteration 3: trace = 0.9759908342476811 (0.0797837% change) + iteration 3: trace = 0.9759908342476455 (0.0797837% change) linmin: converged after 4 iterations. - iteration 4: trace = 0.9754521141780594 (0.0552125% change) + iteration 4: trace = 0.9754521141780657 (0.0552125% change) linmin: converged after 4 iterations. - iteration 5: trace = 0.9753439239667435 (0.0110919% change) + iteration 5: trace = 0.9753439239667533 (0.0110919% change) linmin: converged after 4 iterations. - iteration 6: trace = 0.975287908703611 (0.00574329% change) + iteration 6: trace = 0.9752879087036219 (0.00574329% change) linmin: converged after 4 iterations. - iteration 7: trace = 0.9752720379978139 (0.0016273% change) + iteration 7: trace = 0.9752720379978204 (0.0016273% change) linmin: converged after 5 iterations. - iteration 8: trace = 0.9752675452794883 (0.000460664% change) - linmin: converged after 4 iterations. - iteration 9: trace = 0.9752661173619734 (0.000146413% change) + iteration 8: trace = 0.9752675452794952 (0.000460664% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.9752657982803785 (3.27174e-05% change) + iteration 9: trace = 0.9752661173619801 (0.000146413% change) linmin: converged after 5 iterations. - iteration 11: trace = 0.9752656737712249 (1.27667e-05% change) + iteration 10: trace = 0.9752657982803837 (3.27174e-05% change) + linmin: converged after 5 iterations. + iteration 11: trace = 0.9752656737712277 (1.27667e-05% change) linmin: converged after 2 iterations. - iteration 12: trace = 0.9752655986569766 (7.70193e-06% change) - linmin: converged after 9 iterations. - iteration 13: trace = 0.9752655199382678 (8.07152e-06% change) + iteration 12: trace = 0.9752655986569779 (7.70193e-06% change) + linmin: converged after 6 iterations. + iteration 13: trace = 0.9752655199382627 (8.07152e-06% change) linmin: converged after 4 iterations. - iteration 14: trace = 0.9752654586050853 (6.28887e-06% change) + iteration 14: trace = 0.9752654586051022 (6.28887e-06% change) linmin: converged after 2 iterations. - iteration 15: trace = 0.9752654363667237 (2.28024e-06% change) - linmin: converged after 8 iterations. - iteration 16: trace = 0.9752654288851379 (7.67133e-07% change) + iteration 15: trace = 0.9752654363667195 (2.28024e-06% change) + linmin: converged after 12 iterations. + iteration 16: trace = 0.9752654288851387 (7.67133e-07% change) linmin: converged after 2 iterations. - iteration 17: trace = 0.9752654270617294 (1.86965e-07% change) + iteration 17: trace = 0.9752654270617316 (1.86965e-07% change) linmin: converged after 2 iterations. - iteration 18: trace = 0.9752654266193447 (4.53604e-08% change) - linmin: converged after 10 iterations. - iteration 19: trace = 0.9752654264923875 (1.30177e-08% change) - linmin: converged after 4 iterations. - iteration 20: trace = 0.9752654264573533 (3.59227e-09% change) + iteration 18: trace = 0.9752654266193401 (4.53611e-08% change) linmin: converged after 2 iterations. - iteration 21: trace = 0.9752654264468763 (1.07427e-09% change) + iteration 19: trace = 0.9752654264923921 (1.30168e-08% change) linmin: converged after 2 iterations. - iteration 22: trace = 0.9752654264434999 (3.46204e-10% change) - linmin: converged after 3 iterations. - iteration 23: trace = 0.9752654264424252 (1.10195e-10% change) - linmin: converged after 3 iterations. - iteration 24: trace = 0.9752654264419853 (4.51026e-11% change) + iteration 20: trace = 0.975265426457352 (3.59288e-09% change) + linmin: converged after 7 iterations. + iteration 21: trace = 0.975265426446871 (1.07469e-09% change) + linmin: converged after 4 iterations. + iteration 22: trace = 0.9752654264434989 (3.4576e-10% change) + linmin: converged after 2 iterations. + iteration 23: trace = 0.9752654264424229 (1.10332e-10% change) + linmin: converged after 5 iterations. + iteration 24: trace = 0.9752654264419838 (4.50229e-11% change) Finished solving for bands 1 to 5 after 24 iterations. freqs:, 13, 0, 0.3, 0, 0.519615, 0.235132, 0.236238, 0.517406, 0.518221, 0.572633 -elapsed time for k point: 0.18359661102294922 +elapsed time for k point: 4.11699104309082 solve_kpoint (0,0.2,0): Solving for bands 1 to 5... linmin: converged after 7 iterations. - iteration 1: trace = 1.031310457523517 (2.74381% change) + iteration 1: trace = 1.031310457525055 (2.74381% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.023001395899646 (0.808939% change) + iteration 2: trace = 1.023001395900786 (0.808939% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.02094459610308 (0.201258% change) + iteration 3: trace = 1.020944596104007 (0.201258% change) linmin: converged after 5 iterations. - iteration 4: trace = 1.01919668233618 (0.171352% change) + iteration 4: trace = 1.019196682336762 (0.171352% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.018718077777742 (0.04697% change) + iteration 5: trace = 1.01871807777816 (0.04697% change) linmin: converged after 3 iterations. - iteration 6: trace = 1.018308274746326 (0.0402354% change) + iteration 6: trace = 1.018308274746532 (0.0402354% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.018176585208145 (0.012933% change) + iteration 7: trace = 1.018176585208275 (0.012933% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.018122381585494 (0.00532374% change) + iteration 8: trace = 1.01812238158558 (0.00532374% change) linmin: converged after 3 iterations. - iteration 9: trace = 1.018108141501862 (0.00139867% change) + iteration 9: trace = 1.01810814150193 (0.00139867% change) linmin: converged after 3 iterations. - iteration 10: trace = 1.018104688377118 (0.000339171% change) + iteration 10: trace = 1.018104688377168 (0.000339171% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.018103724639137 (9.46601e-05% change) + iteration 11: trace = 1.018103724639177 (9.46601e-05% change) linmin: converged after 2 iterations. - iteration 12: trace = 1.018103471304828 (2.4883e-05% change) + iteration 12: trace = 1.018103471304866 (2.4883e-05% change) linmin: converged after 2 iterations. - iteration 13: trace = 1.018103337799603 (1.31131e-05% change) + iteration 13: trace = 1.018103337799626 (1.31131e-05% change) linmin: converged after 5 iterations. - iteration 14: trace = 1.018103254441715 (8.18757e-06% change) - linmin: converged after 4 iterations. - iteration 15: trace = 1.01810320466102 (4.88955e-06% change) + iteration 14: trace = 1.018103254441728 (8.18757e-06% change) + linmin: converged after 6 iterations. + iteration 15: trace = 1.018103204661021 (4.88955e-06% change) linmin: converged after 3 iterations. - iteration 16: trace = 1.018103175566663 (2.8577e-06% change) + iteration 16: trace = 1.018103175566668 (2.8577e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 1.018103161363203 (1.39509e-06% change) + iteration 17: trace = 1.018103161363211 (1.39509e-06% change) linmin: converged after 4 iterations. - iteration 18: trace = 1.018103152357125 (8.84594e-07% change) + iteration 18: trace = 1.018103152357125 (8.84595e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 1.018103147246916 (5.01934e-07% change) + iteration 19: trace = 1.018103147246921 (5.01934e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 1.018103144530308 (2.6683e-07% change) - linmin: converged after 26 iterations. + iteration 20: trace = 1.018103144530307 (2.66831e-07% change) + linmin: converged after 3 iterations. iteration 21: trace = 1.018103143433505 (1.0773e-07% change) - linmin: converged after 18 iterations. - iteration 22: trace = 1.018103143020114 (4.0604e-08% change) - linmin: converged after 17 iterations. - iteration 23: trace = 1.018103142868823 (1.48602e-08% change) + linmin: converged after 4 iterations. + iteration 22: trace = 1.018103143020115 (4.0604e-08% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.018103142826689 (4.13842e-09% change) - linmin: converged after 6 iterations. - iteration 25: trace = 1.018103142813699 (1.27595e-09% change) + iteration 23: trace = 1.01810314286882 (1.48605e-08% change) linmin: converged after 3 iterations. - iteration 26: trace = 1.018103142809128 (4.48973e-10% change) + iteration 24: trace = 1.018103142826692 (4.13788e-09% change) + linmin: converged after 2 iterations. + iteration 25: trace = 1.018103142813699 (1.27623e-09% change) + linmin: converged after 4 iterations. + iteration 26: trace = 1.018103142809129 (4.48821e-10% change) linmin: converged after 3 iterations. - iteration 27: trace = 1.01810314280708 (2.01085e-10% change) - linmin: converged after 6 iterations. - iteration 28: trace = 1.018103142806047 (1.01524e-10% change) - linmin: converged after 6 iterations. - iteration 29: trace = 1.018103142805611 (4.28123e-11% change) + iteration 27: trace = 1.018103142807085 (2.00845e-10% change) + linmin: converged after 2 iterations. + iteration 28: trace = 1.018103142806048 (1.01851e-10% change) + linmin: converged after 3 iterations. + iteration 29: trace = 1.018103142805605 (4.34884e-11% change) Finished solving for bands 1 to 5 after 29 iterations. freqs:, 14, 0, 0.2, 0, 0.34641, 0.160616, 0.161417, 0.560554, 0.560855, 0.580923 -elapsed time for k point: 0.22095894813537598 +elapsed time for k point: 3.7140157222747803 solve_kpoint (0,0.1,0): Solving for bands 1 to 5... - linmin: converged after 8 iterations. - iteration 1: trace = 1.077079219748012 (2.88237% change) - linmin: converged after 6 iterations. - iteration 2: trace = 1.066262027914326 (1.00938% change) - linmin: converged after 7 iterations. - iteration 3: trace = 1.059824264961827 (0.605598% change) + linmin: converged after 9 iterations. + iteration 1: trace = 1.077079219748032 (2.88237% change) linmin: converged after 5 iterations. - iteration 4: trace = 1.056454446691278 (0.318466% change) + iteration 2: trace = 1.066262027914341 (1.00938% change) + linmin: converged after 6 iterations. + iteration 3: trace = 1.05982426496183 (0.605598% change) + linmin: converged after 6 iterations. + iteration 4: trace = 1.056454446691284 (0.318466% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.055117395208741 (0.12664% change) - linmin: converged after 8 iterations. - iteration 6: trace = 1.053973327355112 (0.108489% change) + iteration 5: trace = 1.055117395208745 (0.12664% change) + linmin: converged after 5 iterations. + iteration 6: trace = 1.053973327355114 (0.108489% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.053442526128464 (0.0503746% change) + iteration 7: trace = 1.053442526154095 (0.0503746% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.053206381305613 (0.022419% change) + iteration 8: trace = 1.053206381323702 (0.022419% change) linmin: converged after 3 iterations. - iteration 9: trace = 1.053116219805326 (0.00856103% change) + iteration 9: trace = 1.053116219819068 (0.00856103% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.053071769622506 (0.00422091% change) + iteration 10: trace = 1.053071769632646 (0.00422091% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.053056103815011 (0.00148764% change) + iteration 11: trace = 1.053056103822104 (0.00148764% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.053047222787789 (0.000843361% change) - linmin: converged after 6 iterations. - iteration 13: trace = 1.053042139513931 (0.000482722% change) + iteration 12: trace = 1.053047222792956 (0.000843361% change) linmin: converged after 4 iterations. - iteration 14: trace = 1.053037941123152 (0.000398692% change) + iteration 13: trace = 1.053042139517095 (0.000482722% change) + linmin: converged after 5 iterations. + iteration 14: trace = 1.05303794112489 (0.000398693% change) linmin: converged after 5 iterations. - iteration 15: trace = 1.053035343143506 (0.000246713% change) + iteration 15: trace = 1.053035343144199 (0.000246713% change) linmin: converged after 5 iterations. - iteration 16: trace = 1.053034079935649 (0.000119959% change) + iteration 16: trace = 1.053034079936007 (0.000119959% change) linmin: converged after 6 iterations. - iteration 17: trace = 1.053033595937132 (4.59623e-05% change) - linmin: converged after 10 iterations. - iteration 18: trace = 1.053033362151743 (2.22011e-05% change) + iteration 17: trace = 1.053033595937297 (4.59623e-05% change) + linmin: converged after 5 iterations. + iteration 18: trace = 1.053033362151883 (2.22011e-05% change) linmin: converged after 3 iterations. - iteration 19: trace = 1.053033220622913 (1.34401e-05% change) + iteration 19: trace = 1.053033220626464 (1.34398e-05% change) linmin: converged after 2 iterations. - iteration 20: trace = 1.05303313618057 (8.01896e-06% change) + iteration 20: trace = 1.053033136182073 (8.01916e-06% change) linmin: converged after 2 iterations. - iteration 21: trace = 1.053033092856717 (4.1142e-06% change) + iteration 21: trace = 1.053033092857904 (4.11423e-06% change) linmin: converged after 2 iterations. - iteration 22: trace = 1.053033069955626 (2.17477e-06% change) - linmin: converged after 3 iterations. - iteration 23: trace = 1.053033056567454 (1.27139e-06% change) - linmin: converged after 4 iterations. - iteration 24: trace = 1.053033050086863 (6.15421e-07% change) + iteration 22: trace = 1.053033069956103 (2.17484e-06% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.053033046929928 (2.99794e-07% change) - linmin: converged after 5 iterations. - iteration 26: trace = 1.05303304549263 (1.36491e-07% change) - linmin: converged after 4 iterations. - iteration 27: trace = 1.053033044713365 (7.40019e-08% change) + iteration 23: trace = 1.053033056567706 (1.27141e-06% change) linmin: converged after 3 iterations. - iteration 28: trace = 1.053033044195651 (4.9164e-08% change) - linmin: converged after 3 iterations. - iteration 29: trace = 1.053033043811561 (3.64746e-08% change) - linmin: converged after 20 iterations. - iteration 30: trace = 1.053033043579942 (2.19954e-08% change) - linmin: converged after 6 iterations. - iteration 31: trace = 1.053033043469694 (1.04696e-08% change) - linmin: converged after 4 iterations. - iteration 32: trace = 1.053033043429305 (3.83547e-09% change) + iteration 24: trace = 1.053033050087025 (6.1543e-07% change) linmin: converged after 6 iterations. - iteration 33: trace = 1.053033043415605 (1.30106e-09% change) - linmin: converged after 2 iterations. - iteration 34: trace = 1.05303304341018 (5.15094e-10% change) + iteration 25: trace = 1.053033046930003 (2.99803e-07% change) linmin: converged after 3 iterations. - iteration 35: trace = 1.053033043407256 (2.77726e-10% change) - linmin: converged after 6 iterations. - iteration 36: trace = 1.053033043404642 (2.48206e-10% change) - linmin: converged after 8 iterations. - iteration 37: trace = 1.053033043402345 (2.18116e-10% change) + iteration 26: trace = 1.053033045492662 (1.36495e-07% change) linmin: converged after 4 iterations. - iteration 38: trace = 1.053033043401217 (1.07202e-10% change) + iteration 27: trace = 1.05303304471339 (7.40026e-08% change) + linmin: converged after 3 iterations. + iteration 28: trace = 1.053033044195642 (4.91673e-08% change) + linmin: converged after 3 iterations. + iteration 29: trace = 1.053033043811545 (3.64754e-08% change) + linmin: converged after 18 iterations. + iteration 30: trace = 1.053033043579941 (2.1994e-08% change) + linmin: converged after 17 iterations. + iteration 31: trace = 1.05303304346969 (1.04698e-08% change) + linmin: converged after 7 iterations. + iteration 32: trace = 1.053033043429304 (3.83516e-09% change) + linmin: converged after 3 iterations. + iteration 33: trace = 1.053033043415642 (1.29743e-09% change) + linmin: converged after 3 iterations. + iteration 34: trace = 1.053033043410175 (5.19142e-10% change) + linmin: converged after 3 iterations. + iteration 35: trace = 1.053033043407271 (2.75744e-10% change) + linmin: converged after 3 iterations. + iteration 36: trace = 1.053033043404647 (2.49218e-10% change) + linmin: converged after 3 iterations. + iteration 37: trace = 1.053033043402362 (2.17019e-10% change) linmin: converged after 3 iterations. - iteration 39: trace = 1.053033043400875 (3.24306e-11% change) + iteration 38: trace = 1.053033043401237 (1.06823e-10% change) + linmin: converged after 6 iterations. + iteration 39: trace = 1.053033043400841 (3.75756e-11% change) Finished solving for bands 1 to 5 after 39 iterations. freqs:, 15, 0, 0.1, 0, 0.173205, 0.0813864, 0.0818061, 0.587706, 0.587881, 0.59052 -elapsed time for k point: 0.29489803314208984 +elapsed time for k point: 4.1212897300720215 solve_kpoint (0,0,0): Solving for bands 3 to 5... linmin: converged after 7 iterations. - iteration 1: trace = 1.125418509191376 (26.786% change) + iteration 1: trace = 1.125418509203134 (26.786% change) linmin: converged after 6 iterations. - iteration 2: trace = 1.086199374680951 (3.54665% change) + iteration 2: trace = 1.086199374689317 (3.54665% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.077433840602503 (0.810261% change) + iteration 3: trace = 1.077433840608125 (0.810261% change) linmin: converged after 5 iterations. - iteration 4: trace = 1.070916422402231 (0.606737% change) + iteration 4: trace = 1.07091642240455 (0.606737% change) linmin: converged after 5 iterations. - iteration 5: trace = 1.06795517723029 (0.276898% change) + iteration 5: trace = 1.067955177231412 (0.276898% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.06640429646712 (0.145325% change) + iteration 6: trace = 1.066404296467735 (0.145325% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.065591405105567 (0.0762564% change) + iteration 7: trace = 1.065591405105872 (0.0762564% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.065169288340961 (0.0396212% change) + iteration 8: trace = 1.065169288341139 (0.0396212% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.0649475047683 (0.0208236% change) + iteration 9: trace = 1.064947504768367 (0.0208236% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.064821092340355 (0.011871% change) + iteration 10: trace = 1.064821092340382 (0.011871% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.064775779630052 (0.00425552% change) + iteration 11: trace = 1.064775779630062 (0.00425552% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.064759862322813 (0.00149491% change) + iteration 12: trace = 1.064759862322818 (0.00149491% change) linmin: converged after 4 iterations. - iteration 13: trace = 1.064754343598677 (0.000518308% change) + iteration 13: trace = 1.064754343598674 (0.000518308% change) linmin: converged after 4 iterations. iteration 14: trace = 1.064752586160355 (0.000165056% change) linmin: converged after 5 iterations. - iteration 15: trace = 1.064751934186259 (6.12325e-05% change) - linmin: converged after 25 iterations. - iteration 16: trace = 1.064751716375272 (2.04565e-05% change) + iteration 15: trace = 1.064751934186257 (6.12325e-05% change) + linmin: converged after 5 iterations. + iteration 16: trace = 1.064751716375276 (2.04565e-05% change) linmin: converged after 2 iterations. - iteration 17: trace = 1.064751641473267 (7.03469e-06% change) + iteration 17: trace = 1.064751641473007 (7.03472e-06% change) linmin: converged after 2 iterations. - iteration 18: trace = 1.064751608763334 (3.07207e-06% change) + iteration 18: trace = 1.064751608763357 (3.07205e-06% change) linmin: converged after 4 iterations. - iteration 19: trace = 1.064751594444219 (1.34483e-06% change) + iteration 19: trace = 1.064751594444111 (1.34484e-06% change) linmin: converged after 2 iterations. - iteration 20: trace = 1.064751588378935 (5.69643e-07% change) + iteration 20: trace = 1.064751588378962 (5.6963e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 1.06475158506594 (3.11152e-07% change) + iteration 21: trace = 1.064751585065905 (3.11158e-07% change) linmin: converged after 2 iterations. - iteration 22: trace = 1.064751582775816 (2.15085e-07% change) + iteration 22: trace = 1.064751582775833 (2.1508e-07% change) linmin: converged after 2 iterations. - iteration 23: trace = 1.064751581427317 (1.26649e-07% change) + iteration 23: trace = 1.064751581427303 (1.26652e-07% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.064751580863346 (5.29674e-08% change) + iteration 24: trace = 1.064751580863343 (5.29663e-08% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.064751580697915 (1.5537e-08% change) + iteration 25: trace = 1.064751580697916 (1.55367e-08% change) linmin: converged after 2 iterations. - iteration 26: trace = 1.064751580656115 (3.92579e-09% change) + iteration 26: trace = 1.064751580656117 (3.92568e-09% change) linmin: converged after 4 iterations. - iteration 27: trace = 1.064751580642666 (1.26311e-09% change) - linmin: converged after 2 iterations. - iteration 28: trace = 1.064751580638184 (4.2094e-10% change) + iteration 27: trace = 1.064751580642666 (1.26326e-09% change) linmin: converged after 3 iterations. - iteration 29: trace = 1.064751580636458 (1.6212e-10% change) - linmin: converged after 5 iterations. - iteration 30: trace = 1.064751580635713 (6.99656e-11% change) + iteration 28: trace = 1.06475158063819 (4.20419e-10% change) + linmin: converged after 4 iterations. + iteration 29: trace = 1.064751580636454 (1.63038e-10% change) + linmin: converged after 3 iterations. + iteration 30: trace = 1.06475158063571 (6.98405e-11% change) Finished solving for bands 3 to 5 after 30 iterations. freqs:, 16, 0, 0, 0, 0, 0, 0, 0.59559, 0.595819, 0.595839 -elapsed time for k point: 0.11437797546386719 +elapsed time for k point: 2.283107042312622 solve_kpoint (0,0.1,0.1): Solving for bands 1 to 5... - linmin: converged after 10 iterations. - iteration 1: trace = 1.083139123992332 (4.15252% change) + linmin: converged after 9 iterations. + iteration 1: trace = 1.083139123993515 (4.15252% change) linmin: converged after 5 iterations. - iteration 2: trace = 1.067759464050377 (1.43007% change) + iteration 2: trace = 1.067759464050549 (1.43007% change) linmin: converged after 5 iterations. - iteration 3: trace = 1.058743055847689 (0.848004% change) + iteration 3: trace = 1.058743055847529 (0.848004% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.055821359693045 (0.27634% change) + iteration 4: trace = 1.055821359692894 (0.27634% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.055194292753355 (0.059409% change) + iteration 5: trace = 1.055194292753252 (0.059409% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.05451570710273 (0.0643298% change) + iteration 6: trace = 1.054515707102698 (0.0643298% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.054199358517808 (0.0300039% change) + iteration 7: trace = 1.054199358517806 (0.0300039% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.05401502612871 (0.0174871% change) + iteration 8: trace = 1.054015026128711 (0.0174871% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.053945642710523 (0.00658299% change) + iteration 9: trace = 1.05394564271052 (0.00658299% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.053916462348825 (0.00276872% change) + iteration 10: trace = 1.053916462348827 (0.00276872% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.053905508373106 (0.00103936% change) + iteration 11: trace = 1.053905508373105 (0.00103936% change) linmin: converged after 4 iterations. iteration 12: trace = 1.053902318616983 (0.000302661% change) - linmin: converged after 13 iterations. - iteration 13: trace = 1.053901410289628 (8.61871e-05% change) linmin: converged after 4 iterations. - iteration 14: trace = 1.053901190385469 (2.08657e-05% change) + iteration 13: trace = 1.053901410289624 (8.61871e-05% change) + linmin: converged after 5 iterations. + iteration 14: trace = 1.053901190385521 (2.08657e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.053901094722953 (9.07699e-06% change) + iteration 15: trace = 1.053901094722908 (9.077e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 1.0539010423296 (4.97137e-06% change) + iteration 16: trace = 1.053901042329604 (4.97137e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 1.053901016387604 (2.46152e-06% change) + iteration 17: trace = 1.05390101638759 (2.46152e-06% change) linmin: converged after 2 iterations. - iteration 18: trace = 1.053901002297731 (1.33693e-06% change) + iteration 18: trace = 1.05390100229774 (1.33692e-06% change) linmin: converged after 2 iterations. - iteration 19: trace = 1.053900994619983 (7.28507e-07% change) + iteration 19: trace = 1.053900994619986 (7.28508e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 1.053900989320622 (5.02833e-07% change) + iteration 20: trace = 1.053900989320632 (5.02832e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 1.053900987123129 (2.0851e-07% change) + iteration 21: trace = 1.053900987123137 (2.08511e-07% change) linmin: converged after 2 iterations. - iteration 22: trace = 1.053900986524412 (5.68096e-08% change) + iteration 22: trace = 1.053900986524416 (5.681e-08% change) linmin: converged after 3 iterations. - iteration 23: trace = 1.053900986366483 (1.49853e-08% change) - linmin: converged after 4 iterations. - iteration 24: trace = 1.053900986325057 (3.93073e-09% change) + iteration 23: trace = 1.053900986366487 (1.49852e-08% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.05390098631045 (1.38595e-09% change) - linmin: converged after 3 iterations. - iteration 26: trace = 1.053900986303705 (6.4005e-10% change) + iteration 24: trace = 1.053900986325057 (3.93111e-09% change) linmin: converged after 2 iterations. - iteration 27: trace = 1.053900986300586 (2.95933e-10% change) - linmin: converged after 3 iterations. - iteration 28: trace = 1.053900986298913 (1.58733e-10% change) - linmin: converged after 3 iterations. - iteration 29: trace = 1.053900986298101 (7.70276e-11% change) + iteration 25: trace = 1.053900986310452 (1.38576e-09% change) + linmin: converged after 4 iterations. + iteration 26: trace = 1.053900986303702 (6.4045e-10% change) + linmin: converged after 4 iterations. + iteration 27: trace = 1.053900986300588 (2.95469e-10% change) + linmin: converged after 2 iterations. + iteration 28: trace = 1.053900986298909 (1.59365e-10% change) + linmin: converged after 5 iterations. + iteration 29: trace = 1.053900986298104 (7.63534e-11% change) Finished solving for bands 1 to 5 after 29 iterations. freqs:, 17, 0, 0.1, 0.1, 0.2, 0.09409, 0.0944497, 0.585515, 0.585945, 0.591581 -elapsed time for k point: 0.28997802734375 +elapsed time for k point: 3.7164008617401123 solve_kpoint (0,0.2,0.2): Solving for bands 1 to 5... - linmin: converged after 6 iterations. - iteration 1: trace = 1.065595398928638 (3.90048% change) - linmin: converged after 10 iterations. - iteration 2: trace = 1.055450127301297 (0.956629% change) + linmin: converged after 7 iterations. + iteration 1: trace = 1.065595398928579 (3.90048% change) + linmin: converged after 5 iterations. + iteration 2: trace = 1.055450127301308 (0.956629% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.052399474005027 (0.289456% change) + iteration 3: trace = 1.052399474005145 (0.289456% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.051047423635596 (0.128556% change) + iteration 4: trace = 1.051047423636178 (0.128556% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.050891451863641 (0.0148408% change) + iteration 5: trace = 1.050891451863719 (0.0148408% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.050820039910637 (0.0067956% change) + iteration 6: trace = 1.050820039910739 (0.0067956% change) linmin: converged after 6 iterations. - iteration 7: trace = 1.050776389407951 (0.00415403% change) + iteration 7: trace = 1.050776389407954 (0.00415403% change) linmin: converged after 3 iterations. - iteration 8: trace = 1.050735518700089 (0.00388965% change) - linmin: converged after 5 iterations. - iteration 9: trace = 1.050712406629304 (0.00219963% change) + iteration 8: trace = 1.050735518700163 (0.00388965% change) + linmin: converged after 4 iterations. + iteration 9: trace = 1.050712406629326 (0.00219963% change) linmin: converged after 5 iterations. - iteration 10: trace = 1.050703645182157 (0.000833861% change) - linmin: converged after 6 iterations. - iteration 11: trace = 1.050700527947592 (0.000296681% change) + iteration 10: trace = 1.050703645182168 (0.000833861% change) + linmin: converged after 4 iterations. + iteration 11: trace = 1.050700527947597 (0.000296681% change) linmin: converged after 5 iterations. - iteration 12: trace = 1.050699532774886 (9.47152e-05% change) + iteration 12: trace = 1.050699532774884 (9.47152e-05% change) linmin: converged after 5 iterations. - iteration 13: trace = 1.050699177150716 (3.38464e-05% change) + iteration 13: trace = 1.050699177150715 (3.38464e-05% change) linmin: converged after 2 iterations. - iteration 14: trace = 1.050699067583432 (1.0428e-05% change) + iteration 14: trace = 1.050699067583426 (1.0428e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.050699026853781 (3.87643e-06% change) + iteration 15: trace = 1.050699026853782 (3.87643e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 1.050699005022339 (2.0778e-06% change) - linmin: converged after 4 iterations. - iteration 17: trace = 1.05069898996691 (1.4329e-06% change) + iteration 16: trace = 1.050699005022336 (2.0778e-06% change) + linmin: converged after 6 iterations. + iteration 17: trace = 1.050698989966912 (1.4329e-06% change) linmin: converged after 2 iterations. - iteration 18: trace = 1.050698977063516 (1.22808e-06% change) + iteration 18: trace = 1.050698977063517 (1.22808e-06% change) linmin: converged after 2 iterations. - iteration 19: trace = 1.050698967444909 (9.15448e-07% change) + iteration 19: trace = 1.050698967444911 (9.15448e-07% change) linmin: converged after 2 iterations. iteration 20: trace = 1.050698960362368 (6.74079e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 1.05069895675734 (3.43108e-07% change) + iteration 21: trace = 1.050698956757338 (3.43108e-07% change) linmin: converged after 2 iterations. - iteration 22: trace = 1.050698955164585 (1.5159e-07% change) + iteration 22: trace = 1.050698955164582 (1.5159e-07% change) linmin: converged after 2 iterations. - iteration 23: trace = 1.050698954594421 (5.42652e-08% change) + iteration 23: trace = 1.05069895459442 (5.4265e-08% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.050698954368865 (2.14673e-08% change) + iteration 24: trace = 1.050698954368865 (2.14672e-08% change) linmin: converged after 2 iterations. iteration 25: trace = 1.050698954208974 (1.52175e-08% change) - linmin: converged after 3 iterations. - iteration 26: trace = 1.050698954069499 (1.32745e-08% change) linmin: converged after 2 iterations. - iteration 27: trace = 1.050698953980487 (8.47169e-09% change) + iteration 26: trace = 1.0506989540695 (1.32744e-08% change) linmin: converged after 2 iterations. - iteration 28: trace = 1.050698953945815 (3.29984e-09% change) + iteration 27: trace = 1.050698953980486 (8.47188e-09% change) + linmin: converged after 8 iterations. + iteration 28: trace = 1.050698953945816 (3.29971e-09% change) linmin: converged after 2 iterations. - iteration 29: trace = 1.050698953935615 (9.70831e-10% change) - linmin: converged after 5 iterations. - iteration 30: trace = 1.050698953931684 (3.74118e-10% change) + iteration 29: trace = 1.050698953935616 (9.70788e-10% change) + linmin: converged after 9 iterations. + iteration 30: trace = 1.050698953931686 (3.74055e-10% change) + linmin: converged after 2 iterations. + iteration 31: trace = 1.050698953929973 (1.6302e-10% change) linmin: converged after 3 iterations. - iteration 31: trace = 1.050698953929972 (1.62893e-10% change) - linmin: converged after 7 iterations. - iteration 32: trace = 1.050698953929235 (7.02251e-11% change) + iteration 32: trace = 1.050698953929234 (7.03096e-11% change) Finished solving for bands 1 to 5 after 32 iterations. freqs:, 18, 0, 0.2, 0.2, 0.4, 0.185559, 0.18625, 0.566601, 0.567223, 0.582064 -elapsed time for k point: 0.24291276931762695 +elapsed time for k point: 6.859142303466797 solve_kpoint (0,0.3,0.3): Solving for bands 1 to 5... linmin: converged after 4 iterations. - iteration 1: trace = 1.088279540873553 (4.02105% change) + iteration 1: trace = 1.088279540873555 (4.02105% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.078010312383156 (0.948094% change) + iteration 2: trace = 1.078010312383157 (0.948094% change) linmin: converged after 3 iterations. iteration 3: trace = 1.076219990626864 (0.166215% change) linmin: converged after 4 iterations. iteration 4: trace = 1.075124540387689 (0.101839% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.07488881031914 (0.0219282% change) + iteration 5: trace = 1.074888810319138 (0.0219282% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.074611210358773 (0.0258293% change) + iteration 6: trace = 1.074611210358774 (0.0258293% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.074337620664562 (0.0254627% change) + iteration 7: trace = 1.074337620664561 (0.0254627% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.07413313855772 (0.0190351% change) + iteration 8: trace = 1.074133138557719 (0.0190351% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.074051063054056 (0.00764138% change) + iteration 9: trace = 1.074051063054055 (0.00764138% change) linmin: converged after 4 iterations. iteration 10: trace = 1.074029420989965 (0.00201501% change) linmin: converged after 4 iterations. iteration 11: trace = 1.074020142121589 (0.000863934% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.074016815860835 (0.000309702% change) + iteration 12: trace = 1.074016815860834 (0.000309702% change) linmin: converged after 5 iterations. iteration 13: trace = 1.074015086574427 (0.000161011% change) - linmin: converged after 4 iterations. - iteration 14: trace = 1.0740142217956 (8.05183e-05% change) linmin: converged after 5 iterations. - iteration 15: trace = 1.074013421483327 (7.4516e-05% change) + iteration 14: trace = 1.074014221795601 (8.05183e-05% change) + linmin: converged after 5 iterations. + iteration 15: trace = 1.074013421483325 (7.4516e-05% change) large trace change predicted (0.000149807%) linmin: converged after 5 iterations. iteration 16: trace = 1.074011812469476 (0.000149813% change) large trace change predicted (0.000490882%) - linmin: converged after 5 iterations. + linmin: converged after 3 iterations. iteration 17: trace = 1.074006542454387 (0.000490686% change) large trace change predicted (0.00906198%) linmin: converged after 6 iterations. - iteration 18: trace = 1.073941701046233 (0.00603752% change) + iteration 18: trace = 1.07394170104624 (0.00603752% change) large trace change predicted (0.0314784%) - linmin: converged after 12 iterations. - iteration 19: trace = 1.073871054646416 (0.00657845% change) + linmin: converged after 9 iterations. + iteration 19: trace = 1.073871054646401 (0.00657845% change) linmin: converged after 7 iterations. - iteration 20: trace = 1.073836865047087 (0.00318382% change) - linmin: converged after 4 iterations. - iteration 21: trace = 1.073810051814028 (0.00249699% change) - linmin: converged after 4 iterations. - iteration 22: trace = 1.073786930253217 (0.00215325% change) - linmin: converged after 10 iterations. - iteration 23: trace = 1.073765951854456 (0.0019537% change) + iteration 20: trace = 1.073836865047133 (0.00318382% change) linmin: converged after 4 iterations. - iteration 24: trace = 1.073746099860138 (0.00184884% change) + iteration 21: trace = 1.073810051814073 (0.00249699% change) linmin: converged after 4 iterations. - iteration 25: trace = 1.073726549588458 (0.00182077% change) + iteration 22: trace = 1.073786930253258 (0.00215325% change) + linmin: converged after 5 iterations. + iteration 23: trace = 1.073765951854511 (0.0019537% change) + linmin: converged after 5 iterations. + iteration 24: trace = 1.073746099951677 (0.00184883% change) linmin: converged after 4 iterations. - iteration 26: trace = 1.073706652603742 (0.00185309% change) + iteration 25: trace = 1.073726549677794 (0.00182077% change) linmin: converged after 6 iterations. - iteration 27: trace = 1.073686047966421 (0.00191904% change) - linmin: converged after 6 iterations. - iteration 28: trace = 1.073664807416834 (0.0019783% change) + iteration 26: trace = 1.073706652691414 (0.00185309% change) linmin: converged after 4 iterations. - iteration 29: trace = 1.073643487495667 (0.00198573% change) - linmin: converged after 6 iterations. - iteration 30: trace = 1.073622932948062 (0.00191449% change) + iteration 27: trace = 1.073686048053079 (0.00191904% change) + linmin: converged after 5 iterations. + iteration 28: trace = 1.07366480750308 (0.0019783% change) linmin: converged after 4 iterations. - iteration 31: trace = 1.073603845244766 (0.00177789% change) + iteration 29: trace = 1.073643487581963 (0.00198573% change) linmin: converged after 4 iterations. - iteration 32: trace = 1.073586422494262 (0.00162284% change) + iteration 30: trace = 1.073622933034567 (0.00191449% change) linmin: converged after 4 iterations. - iteration 33: trace = 1.073570337515781 (0.00149826% change) + iteration 31: trace = 1.073603845331304 (0.00177789% change) linmin: converged after 4 iterations. - iteration 34: trace = 1.073554964133572 (0.001432% change) + iteration 32: trace = 1.073586422580545 (0.00162284% change) linmin: converged after 4 iterations. - iteration 35: trace = 1.073539629030023 (0.00142845% change) + iteration 33: trace = 1.07357033760148 (0.00149826% change) linmin: converged after 4 iterations. - iteration 36: trace = 1.073523800476235 (0.00147444% change) + iteration 34: trace = 1.0735549642185 (0.001432% change) linmin: converged after 4 iterations. - iteration 37: trace = 1.07350721905162 (0.00154459% change) + iteration 35: trace = 1.073539629114168 (0.00142845% change) + linmin: converged after 6 iterations. + iteration 36: trace = 1.073523800559739 (0.00147444% change) linmin: converged after 4 iterations. - iteration 38: trace = 1.073489949913865 (0.00160868% change) + iteration 37: trace = 1.073507219134764 (0.00154459% change) linmin: converged after 4 iterations. - iteration 39: trace = 1.073472300629322 (0.00164412% change) + iteration 38: trace = 1.073489949996989 (0.00160868% change) linmin: converged after 4 iterations. - iteration 40: trace = 1.073454608019516 (0.00164818% change) - linmin: converged after 5 iterations. - iteration 41: trace = 1.073437013828229 (0.00163904% change) - linmin: converged after 5 iterations. - iteration 42: trace = 1.073419363942593 (0.00164425% change) + iteration 39: trace = 1.073472300712646 (0.00164412% change) linmin: converged after 4 iterations. - iteration 43: trace = 1.073401253191454 (0.00168722% change) + iteration 40: trace = 1.07345460810302 (0.00164818% change) linmin: converged after 4 iterations. - iteration 44: trace = 1.073382150195075 (0.00177969% change) + iteration 41: trace = 1.073437013911646 (0.00163904% change) linmin: converged after 4 iterations. - iteration 45: trace = 1.073361544198039 (0.00191974% change) + iteration 42: trace = 1.07341936402553 (0.00164425% change) linmin: converged after 4 iterations. - iteration 46: trace = 1.073339086794205 (0.00209227% change) + iteration 43: trace = 1.073401253273459 (0.00168722% change) linmin: converged after 4 iterations. - iteration 47: trace = 1.073314699796275 (0.00227209% change) + iteration 44: trace = 1.073382150275805 (0.00177969% change) linmin: converged after 4 iterations. - iteration 48: trace = 1.073288605795537 (0.00243119% change) + iteration 45: trace = 1.0733615442773 (0.00191974% change) linmin: converged after 4 iterations. - iteration 49: trace = 1.073261255658797 (0.00254829% change) - linmin: converged after 5 iterations. - iteration 50: trace = 1.073233183557536 (0.00261562% change) - linmin: converged after 4 iterations. - iteration 51: trace = 1.073204865296414 (0.00263863% change) + iteration 46: trace = 1.073339086872033 (0.00209227% change) linmin: converged after 4 iterations. - iteration 52: trace = 1.073176643511875 (0.00262971% change) + iteration 47: trace = 1.073314699872937 (0.00227209% change) linmin: converged after 4 iterations. - iteration 53: trace = 1.073148730702852 (0.00260099% change) + iteration 48: trace = 1.073288605871434 (0.00243119% change) + linmin: converged after 5 iterations. + iteration 49: trace = 1.073261255734322 (0.00254829% change) linmin: converged after 4 iterations. - iteration 54: trace = 1.073121259152683 (0.00255993% change) + iteration 50: trace = 1.073233183632931 (0.00261562% change) linmin: converged after 4 iterations. - iteration 55: trace = 1.073094338511955 (0.00250866% change) + iteration 51: trace = 1.073204865371742 (0.00263863% change) linmin: converged after 4 iterations. - iteration 56: trace = 1.07306809496856 (0.00244563% change) + iteration 52: trace = 1.073176643586995 (0.00262971% change) linmin: converged after 4 iterations. - iteration 57: trace = 1.073042682876337 (0.0023682% change) + iteration 53: trace = 1.07314873077758 (0.00260099% change) linmin: converged after 4 iterations. - iteration 58: trace = 1.073018272479906 (0.0022749% change) + iteration 54: trace = 1.073121259226807 (0.00255993% change) linmin: converged after 4 iterations. - iteration 59: trace = 1.072995024545216 (0.00216662% change) + iteration 55: trace = 1.073094338585364 (0.00250866% change) linmin: converged after 4 iterations. - iteration 60: trace = 1.072973064424986 (0.00204664% change) + iteration 56: trace = 1.073068095041238 (0.00244563% change) linmin: converged after 4 iterations. - iteration 61: trace = 1.072952465153288 (0.00191985% change) + iteration 57: trace = 1.073042682948385 (0.0023682% change) linmin: converged after 4 iterations. - iteration 62: trace = 1.072933243592049 (0.00179148% change) + iteration 58: trace = 1.073018272551503 (0.0022749% change) linmin: converged after 4 iterations. - iteration 63: trace = 1.072915368169544 (0.00166605% change) + iteration 59: trace = 1.072995024616579 (0.00216662% change) linmin: converged after 5 iterations. - iteration 64: trace = 1.072898773417836 (0.00154671% change) + iteration 60: trace = 1.072973064496317 (0.00204664% change) linmin: converged after 4 iterations. - iteration 65: trace = 1.072883375846549 (0.00143515% change) + iteration 61: trace = 1.072952465224757 (0.00191985% change) linmin: converged after 4 iterations. - iteration 66: trace = 1.072869086925411 (0.00133183% change) + iteration 62: trace = 1.072933243663793 (0.00179148% change) linmin: converged after 4 iterations. - iteration 67: trace = 1.072855820948222 (0.0012365% change) + iteration 63: trace = 1.072915368241642 (0.00166605% change) + linmin: converged after 6 iterations. + iteration 64: trace = 1.072898773490337 (0.00154671% change) linmin: converged after 4 iterations. - iteration 68: trace = 1.072843497479269 (0.00114867% change) + iteration 65: trace = 1.07288337591944 (0.00143515% change) + linmin: converged after 5 iterations. + iteration 66: trace = 1.072869086998702 (0.00133183% change) + linmin: converged after 5 iterations. + iteration 67: trace = 1.072855821021881 (0.0012365% change) linmin: converged after 4 iterations. - iteration 69: trace = 1.072832039536612 (0.001068% change) + iteration 68: trace = 1.072843497553276 (0.00114867% change) + linmin: converged after 3 iterations. + iteration 69: trace = 1.072832039610928 (0.001068% change) resetting CG direction... large trace change predicted (0.0590982%) + linmin: converged after 3 iterations. + iteration 70: trace = 1.072198123251259 (0.0591056% change) + linmin: converged after 15 iterations. + iteration 71: trace = 1.07134711810174 (0.0794017% change) linmin: converged after 5 iterations. - iteration 70: trace = 1.072198123222229 (0.0591056% change) - linmin: converged after 5 iterations. - iteration 71: trace = 1.07134711808592 (0.0794016% change) - linmin: converged after 5 iterations. - iteration 72: trace = 1.070541462636204 (0.0752285% change) + iteration 72: trace = 1.070541462572527 (0.0752285% change) linmin: converged after 5 iterations. - iteration 73: trace = 1.069893830379659 (0.0605141% change) + iteration 73: trace = 1.069893830362633 (0.0605141% change) linmin: converged after 4 iterations. - iteration 74: trace = 1.069675879036915 (0.0203734% change) + iteration 74: trace = 1.069675879029691 (0.0203734% change) linmin: converged after 4 iterations. - iteration 75: trace = 1.069604565047892 (0.0066671% change) + iteration 75: trace = 1.069604565043349 (0.0066671% change) linmin: converged after 4 iterations. - iteration 76: trace = 1.06958204121485 (0.00210583% change) + iteration 76: trace = 1.069582041212672 (0.00210583% change) linmin: converged after 4 iterations. - iteration 77: trace = 1.069571765034283 (0.000960771% change) + iteration 77: trace = 1.069571765034014 (0.00096077% change) linmin: converged after 3 iterations. - iteration 78: trace = 1.069569886834971 (0.000175603% change) - linmin: converged after 4 iterations. - iteration 79: trace = 1.069568934568026 (8.90327e-05% change) - linmin: converged after 4 iterations. - iteration 80: trace = 1.069568397381281 (5.02246e-05% change) + iteration 78: trace = 1.069569886834663 (0.000175603% change) + linmin: converged after 6 iterations. + iteration 79: trace = 1.069568934567785 (8.90327e-05% change) linmin: converged after 3 iterations. - iteration 81: trace = 1.069567984275015 (3.86236e-05% change) - linmin: converged after 4 iterations. - iteration 82: trace = 1.06956778417198 (1.87088e-05% change) - linmin: converged after 4 iterations. - iteration 83: trace = 1.069567559606762 (2.09959e-05% change) + iteration 80: trace = 1.069568397381151 (5.02246e-05% change) linmin: converged after 3 iterations. - iteration 84: trace = 1.069567395325875 (1.53596e-05% change) + iteration 81: trace = 1.069567984274982 (3.86236e-05% change) + linmin: converged after 4 iterations. + iteration 82: trace = 1.069567784172004 (1.87088e-05% change) + linmin: converged after 5 iterations. + iteration 83: trace = 1.069567559606812 (2.09959e-05% change) + linmin: converged after 13 iterations. + iteration 84: trace = 1.069567395325959 (1.53596e-05% change) linmin: converged after 3 iterations. - iteration 85: trace = 1.069567279689847 (1.08115e-05% change) + iteration 85: trace = 1.069567279689911 (1.08115e-05% change) linmin: converged after 3 iterations. - iteration 86: trace = 1.069567202427431 (7.22371e-06% change) + iteration 86: trace = 1.069567202427513 (7.22371e-06% change) linmin: converged after 3 iterations. iteration 87: trace = 1.069567123735025 (7.35741e-06% change) - linmin: converged after 7 iterations. - iteration 88: trace = 1.069566990371044 (1.2469e-05% change) - linmin: converged after 5 iterations. - iteration 89: trace = 1.069566806433107 (1.71974e-05% change) linmin: converged after 3 iterations. - iteration 90: trace = 1.069566611503709 (1.82251e-05% change) - linmin: converged after 4 iterations. - iteration 91: trace = 1.069566258366281 (3.30169e-05% change) + iteration 88: trace = 1.069566990371064 (1.2469e-05% change) + linmin: converged after 6 iterations. + iteration 89: trace = 1.069566806433226 (1.71974e-05% change) linmin: converged after 3 iterations. - iteration 92: trace = 1.069565649806524 (5.68978e-05% change) + iteration 90: trace = 1.069566611503603 (1.82251e-05% change) + linmin: converged after 3 iterations. + iteration 91: trace = 1.06956625836616 (3.30169e-05% change) + linmin: converged after 7 iterations. + iteration 92: trace = 1.069565649806643 (5.68978e-05% change) large trace change predicted (0.000165075%) - linmin: converged after 5 iterations. - iteration 93: trace = 1.069563887331198 (0.000164784% change) + linmin: converged after 4 iterations. + iteration 93: trace = 1.069563887330695 (0.000164784% change) large trace change predicted (0.000584339%) linmin: converged after 5 iterations. - iteration 94: trace = 1.069557815153178 (0.000567726% change) - large trace change predicted (0.00612952%) + iteration 94: trace = 1.069557815156878 (0.000567726% change) + large trace change predicted (0.0061294%) linmin: converged after 7 iterations. - iteration 95: trace = 1.0695318393753 (0.00242868% change) + iteration 95: trace = 1.069531839644754 (0.00242865% change) + linmin: converged after 9 iterations. + iteration 96: trace = 1.069511580257867 (0.00189425% change) + linmin: converged after 9 iterations. + iteration 97: trace = 1.069496500451968 (0.00140998% change) linmin: converged after 6 iterations. - iteration 96: trace = 1.069511579760979 (0.00189427% change) + iteration 98: trace = 1.069483717677052 (0.00119522% change) linmin: converged after 7 iterations. - iteration 97: trace = 1.069496499929513 (0.00140998% change) + iteration 99: trace = 1.069471278223669 (0.00116313% change) linmin: converged after 6 iterations. - iteration 98: trace = 1.069483717208566 (0.00119522% change) + iteration 100: trace = 1.06945923417496 (0.00112617% change) + linmin: converged after 6 iterations. + iteration 101: trace = 1.069448851327664 (0.000970855% change) + linmin: converged after 7 iterations. + iteration 102: trace = 1.069440423052233 (0.000788098% change) linmin: converged after 8 iterations. - iteration 99: trace = 1.069471278002454 (0.00116311% change) + iteration 103: trace = 1.06943341629119 (0.000655182% change) linmin: converged after 6 iterations. - iteration 100: trace = 1.069459234328299 (0.00112614% change) + iteration 104: trace = 1.069427351691511 (0.000567087% change) linmin: converged after 8 iterations. - iteration 101: trace = 1.069448851818544 (0.000970823% change) + iteration 105: trace = 1.069421991950771 (0.00050118% change) linmin: converged after 6 iterations. - iteration 102: trace = 1.069440423652579 (0.000788088% change) + iteration 106: trace = 1.069417237263017 (0.000444605% change) + linmin: converged after 5 iterations. + iteration 107: trace = 1.069413021661628 (0.000394197% change) linmin: converged after 7 iterations. - iteration 103: trace = 1.069433417062416 (0.000655166% change) + iteration 108: trace = 1.069409271797955 (0.000350648% change) + linmin: converged after 8 iterations. + iteration 109: trace = 1.069405907926083 (0.000314555% change) linmin: converged after 7 iterations. - iteration 104: trace = 1.069427352560829 (0.000567078% change) - linmin: converged after 5 iterations. - iteration 105: trace = 1.069421992889284 (0.000501173% change) - linmin: converged after 5 iterations. - iteration 106: trace = 1.069417238258524 (0.000444599% change) - linmin: converged after 6 iterations. - iteration 107: trace = 1.069413022711929 (0.000394192% change) - linmin: converged after 5 iterations. - iteration 108: trace = 1.069409272903281 (0.000350642% change) - linmin: converged after 5 iterations. - iteration 109: trace = 1.069405909086114 (0.00031455% change) - linmin: converged after 9 iterations. - iteration 110: trace = 1.069402857543029 (0.00028535% change) + iteration 110: trace = 1.069402856330468 (0.000285355% change) linmin: converged after 6 iterations. - iteration 111: trace = 1.069400058789466 (0.000261712% change) + iteration 111: trace = 1.069400057690149 (0.000261702% change) linmin: converged after 7 iterations. - iteration 112: trace = 1.069397468893129 (0.000242182% change) - linmin: converged after 5 iterations. - iteration 113: trace = 1.069395056336093 (0.0002256% change) - linmin: converged after 5 iterations. - iteration 114: trace = 1.069392796769096 (0.000211294% change) + iteration 112: trace = 1.069397467746005 (0.000242187% change) linmin: converged after 4 iterations. - iteration 115: trace = 1.069390669235911 (0.000198948% change) + iteration 113: trace = 1.069395055147854 (0.000225604% change) + linmin: converged after 5 iterations. + iteration 114: trace = 1.069392795548008 (0.000211297% change) linmin: converged after 6 iterations. - iteration 116: trace = 1.069388653020932 (0.000188539% change) + iteration 115: trace = 1.069390667986788 (0.000198951% change) linmin: converged after 5 iterations. - iteration 117: trace = 1.069386726767586 (0.000180127% change) + iteration 116: trace = 1.069388651793125 (0.000188537% change) linmin: converged after 5 iterations. - iteration 118: trace = 1.06938486864618 (0.000173756% change) - linmin: converged after 7 iterations. - iteration 119: trace = 1.069383057624751 (0.000169352% change) + iteration 117: trace = 1.069386725485558 (0.000180132% change) linmin: converged after 6 iterations. - iteration 120: trace = 1.069381274636213 (0.000166731% change) + iteration 118: trace = 1.069384867350977 (0.000173757% change) linmin: converged after 6 iterations. - iteration 121: trace = 1.069379503886843 (0.000165586% change) + iteration 119: trace = 1.069383056347029 (0.00016935% change) + linmin: converged after 5 iterations. + iteration 120: trace = 1.069381273352052 (0.000166731% change) linmin: converged after 6 iterations. - iteration 122: trace = 1.069377733784665 (0.000165526% change) + iteration 121: trace = 1.069379502575999 (0.000165589% change) + linmin: converged after 8 iterations. + iteration 122: trace = 1.069377732475111 (0.000165526% change) + linmin: converged after 9 iterations. + iteration 123: trace = 1.069375956296534 (0.000166095% change) linmin: converged after 6 iterations. - iteration 123: trace = 1.069375957626534 (0.000166093% change) - linmin: converged after 5 iterations. - iteration 124: trace = 1.069374173676397 (0.000166822% change) + iteration 124: trace = 1.069374172381471 (0.000166818% change) linmin: converged after 6 iterations. - iteration 125: trace = 1.069372384828548 (0.00016728% change) + iteration 125: trace = 1.069372383543138 (0.000167279% change) linmin: converged after 6 iterations. - iteration 126: trace = 1.069370597594982 (0.000167129% change) - linmin: converged after 3 iterations. - iteration 127: trace = 1.069368820817571 (0.000166152% change) + iteration 126: trace = 1.069370596350157 (0.000167126% change) + linmin: converged after 6 iterations. + iteration 127: trace = 1.069368819614125 (0.000166148% change) linmin: converged after 5 iterations. - iteration 128: trace = 1.069367064200896 (0.000164267% change) - linmin: converged after 7 iterations. - iteration 129: trace = 1.069365336945035 (0.000161521% change) + iteration 128: trace = 1.069367063038153 (0.000164263% change) + linmin: converged after 6 iterations. + iteration 129: trace = 1.069365335794284 (0.00016152% change) linmin: converged after 5 iterations. - iteration 130: trace = 1.069363646696952 (0.000158061% change) + iteration 130: trace = 1.069363645584814 (0.000158057% change) linmin: converged after 5 iterations. - iteration 131: trace = 1.069361998925969 (0.000154089% change) - linmin: converged after 6 iterations. - iteration 132: trace = 1.069360396730828 (0.000149827% change) - linmin: converged after 7 iterations. - iteration 133: trace = 1.069358841023606 (0.00014548% change) - linmin: converged after 7 iterations. - iteration 134: trace = 1.069357330847907 (0.000141223% change) + iteration 131: trace = 1.069361997825419 (0.000154088% change) + linmin: converged after 8 iterations. + iteration 132: trace = 1.069360395640989 (0.000149826% change) + linmin: converged after 9 iterations. + iteration 133: trace = 1.069358839926056 (0.000145481% change) + linmin: converged after 10 iterations. + iteration 134: trace = 1.069357329779302 (0.00014122% change) linmin: converged after 7 iterations. - iteration 135: trace = 1.069355864006598 (0.00013717% change) - linmin: converged after 4 iterations. - iteration 136: trace = 1.069354437526572 (0.000133396% change) + iteration 135: trace = 1.069355862957836 (0.000137169% change) linmin: converged after 5 iterations. - iteration 137: trace = 1.069353048109181 (0.000129931% change) - linmin: converged after 3 iterations. - iteration 138: trace = 1.069351692610627 (0.000126759% change) + iteration 136: trace = 1.069354436480057 (0.000133396% change) + linmin: converged after 8 iterations. + iteration 137: trace = 1.069353047073695 (0.00012993% change) linmin: converged after 5 iterations. - iteration 139: trace = 1.069350368293581 (0.000123843% change) + iteration 138: trace = 1.069351691598919 (0.000126757% change) + linmin: converged after 5 iterations. + iteration 139: trace = 1.069350367291781 (0.000123842% change) resetting CG direction... - large trace change predicted (0.0145453%) + large trace change predicted (0.0145455%) linmin: converged after 4 iterations. - iteration 140: trace = 1.069194675254351 (0.0145607% change) - linmin: converged after 3 iterations. - iteration 141: trace = 1.069117230253728 (0.00724356% change) + iteration 140: trace = 1.069194672200936 (0.0145608% change) linmin: converged after 3 iterations. - iteration 142: trace = 1.06907543477742 (0.00390942% change) + iteration 141: trace = 1.069117227180259 (0.00724357% change) + linmin: converged after 5 iterations. + iteration 142: trace = 1.069075433321993 (0.00390927% change) linmin: converged after 3 iterations. - iteration 143: trace = 1.069028116200702 (0.00442622% change) + iteration 143: trace = 1.069028117437097 (0.00442597% change) + linmin: converged after 4 iterations. + iteration 144: trace = 1.068963768497982 (0.00601957% change) linmin: converged after 5 iterations. - iteration 144: trace = 1.068963765860093 (0.0060197% change) + iteration 145: trace = 1.068914038466646 (0.00465228% change) linmin: converged after 5 iterations. - iteration 145: trace = 1.068914036709401 (0.0046522% change) + iteration 146: trace = 1.068856701497523 (0.00536418% change) + linmin: converged after 6 iterations. + iteration 147: trace = 1.068800655831527 (0.00524365% change) linmin: converged after 5 iterations. - iteration 146: trace = 1.068856703439897 (0.00536384% change) - linmin: converged after 7 iterations. - iteration 147: trace = 1.068800660800506 (0.00524337% change) + iteration 148: trace = 1.068757368858115 (0.00405013% change) linmin: converged after 5 iterations. - iteration 148: trace = 1.068757374201714 (0.0040501% change) + iteration 149: trace = 1.06871741209543 (0.00373869% change) linmin: converged after 5 iterations. - iteration 149: trace = 1.068717416830468 (0.00373875% change) + iteration 150: trace = 1.06867892647319 (0.00360117% change) linmin: converged after 5 iterations. - iteration 150: trace = 1.068678930702913 (0.00360122% change) - linmin: converged after 3 iterations. - iteration 151: trace = 1.06865468902115 (0.0022684% change) - linmin: converged after 3 iterations. - iteration 152: trace = 1.068642740734154 (0.00111807% change) - linmin: converged after 3 iterations. - iteration 153: trace = 1.068637177274113 (0.000520611% change) - linmin: converged after 4 iterations. - iteration 154: trace = 1.068633794922339 (0.000316511% change) - linmin: converged after 7 iterations. - iteration 155: trace = 1.06863106225878 (0.000255716% change) + iteration 151: trace = 1.068654685720936 (0.00226832% change) linmin: converged after 5 iterations. - iteration 156: trace = 1.068628610397833 (0.00022944% change) + iteration 152: trace = 1.068642738115688 (0.00111801% change) linmin: converged after 5 iterations. - iteration 157: trace = 1.068627264760187 (0.000125922% change) + iteration 153: trace = 1.068637175261485 (0.000520555% change) + linmin: converged after 9 iterations. + iteration 154: trace = 1.068633793641155 (0.000316443% change) linmin: converged after 5 iterations. - iteration 158: trace = 1.068626757593553 (4.74596e-05% change) - linmin: converged after 2 iterations. - iteration 159: trace = 1.068626630692736 (1.18751e-05% change) - linmin: converged after 6 iterations. - iteration 160: trace = 1.06862659818787 (3.04174e-06% change) - linmin: converged after 7 iterations. - iteration 161: trace = 1.068626583524319 (1.37219e-06% change) - linmin: converged after 4 iterations. - iteration 162: trace = 1.068626572372177 (1.0436e-06% change) - linmin: converged after 17 iterations. - iteration 163: trace = 1.068626562833234 (8.92636e-07% change) - linmin: converged after 4 iterations. - iteration 164: trace = 1.068626555544765 (6.82041e-07% change) + iteration 155: trace = 1.068631061597097 (0.000255658% change) + linmin: converged after 5 iterations. + iteration 156: trace = 1.068628610214573 (0.000229395% change) + linmin: converged after 5 iterations. + iteration 157: trace = 1.068627264705593 (0.00012591% change) linmin: converged after 4 iterations. - iteration 165: trace = 1.068626551016004 (4.23793e-07% change) - linmin: converged after 18 iterations. - iteration 166: trace = 1.068626547261434 (3.51345e-07% change) + iteration 158: trace = 1.068626757565474 (4.74572e-05% change) + linmin: converged after 6 iterations. + iteration 159: trace = 1.068626630672032 (1.18744e-05% change) + linmin: converged after 8 iterations. + iteration 160: trace = 1.068626598168096 (3.04166e-06% change) linmin: converged after 4 iterations. - iteration 167: trace = 1.068626545003543 (2.11289e-07% change) + iteration 161: trace = 1.06862658350739 (1.37192e-06% change) linmin: converged after 4 iterations. - iteration 168: trace = 1.068626543627342 (1.28782e-07% change) + iteration 162: trace = 1.068626572358528 (1.04329e-06% change) + linmin: converged after 5 iterations. + iteration 163: trace = 1.06862656282348 (8.92271e-07% change) + linmin: converged after 5 iterations. + iteration 164: trace = 1.06862655553583 (6.81964e-07% change) + linmin: converged after 5 iterations. + iteration 165: trace = 1.068626551007521 (4.2375e-07% change) linmin: converged after 4 iterations. - iteration 169: trace = 1.068626542452444 (1.09945e-07% change) + iteration 166: trace = 1.068626547254211 (3.51227e-07% change) + linmin: converged after 5 iterations. + iteration 167: trace = 1.068626544996587 (2.11264e-07% change) + linmin: converged after 5 iterations. + iteration 168: trace = 1.068626543620605 (1.28762e-07% change) + linmin: converged after 7 iterations. + iteration 169: trace = 1.068626542445714 (1.09944e-07% change) + linmin: converged after 9 iterations. + iteration 170: trace = 1.06862654076488 (1.57289e-07% change) + large trace change predicted (3.14977e-07%) + linmin: converged after 24 iterations. + iteration 171: trace = 1.068626537399951 (3.14884e-07% change) linmin: converged after 4 iterations. - iteration 170: trace = 1.068626540770191 (1.57422e-07% change) - large trace change predicted (3.15125e-07%) - linmin: converged after 3 iterations. - iteration 171: trace = 1.068626537403159 (3.1508e-07% change) + iteration 172: trace = 1.068626533718157 (3.44535e-07% change) linmin: converged after 4 iterations. - iteration 172: trace = 1.068626533718485 (3.44805e-07% change) - linmin: converged after 5 iterations. - iteration 173: trace = 1.068626531659319 (1.92693e-07% change) + iteration 173: trace = 1.068626531658123 (1.92774e-07% change) + linmin: converged after 6 iterations. + iteration 174: trace = 1.068626530812102 (7.91691e-08% change) linmin: converged after 12 iterations. - iteration 174: trace = 1.068626530813899 (7.91128e-08% change) + iteration 175: trace = 1.068626530492099 (2.99452e-08% change) + linmin: converged after 9 iterations. + iteration 176: trace = 1.068626530327507 (1.54022e-08% change) linmin: converged after 4 iterations. - iteration 175: trace = 1.068626530493501 (2.99822e-08% change) - linmin: converged after 8 iterations. - iteration 176: trace = 1.068626530327915 (1.54952e-08% change) + iteration 177: trace = 1.068626530253259 (6.94804e-09% change) linmin: converged after 7 iterations. - iteration 177: trace = 1.068626530255735 (6.75449e-09% change) - linmin: converged after 8 iterations. - iteration 178: trace = 1.068626530159325 (9.02182e-09% change) - large trace change predicted (2.1269e-08%) + iteration 178: trace = 1.068626530158072 (8.90737e-09% change) + large trace change predicted (2.1289e-08%) linmin: converged after 3 iterations. - iteration 179: trace = 1.06862652993207 (2.12661e-08% change) - linmin: converged after 4 iterations. - iteration 180: trace = 1.06862652955126 (3.56355e-08% change) + iteration 179: trace = 1.068626529930754 (2.1272e-08% change) + linmin: converged after 15 iterations. + iteration 180: trace = 1.068626529548319 (3.57875e-08% change) + linmin: converged after 6 iterations. + iteration 181: trace = 1.068626528964314 (5.46501e-08% change) + linmin: converged after 3 iterations. + iteration 182: trace = 1.068626528417228 (5.11952e-08% change) linmin: converged after 4 iterations. - iteration 181: trace = 1.068626528972186 (5.41886e-08% change) - linmin: converged after 13 iterations. - iteration 182: trace = 1.068626528427956 (5.0928e-08% change) + iteration 183: trace = 1.068626527716322 (6.55895e-08% change) linmin: converged after 4 iterations. - iteration 183: trace = 1.068626527725372 (6.57464e-08% change) - linmin: converged after 17 iterations. - iteration 184: trace = 1.068626526903829 (7.68784e-08% change) - linmin: converged after 5 iterations. - iteration 185: trace = 1.068626526188851 (6.69063e-08% change) - linmin: converged after 22 iterations. - iteration 186: trace = 1.068626525702495 (4.55123e-08% change) - linmin: converged after 7 iterations. - iteration 187: trace = 1.068626525446816 (2.39259e-08% change) - linmin: converged after 5 iterations. - iteration 188: trace = 1.068626525377523 (6.48431e-09% change) - linmin: converged after 4 iterations. - iteration 189: trace = 1.068626525351376 (2.44673e-09% change) + iteration 184: trace = 1.06862652689721 (7.66509e-08% change) linmin: converged after 3 iterations. - iteration 190: trace = 1.068626525337289 (1.31829e-09% change) - linmin: converged after 5 iterations. - iteration 191: trace = 1.068626525323919 (1.25109e-09% change) - linmin: converged after 5 iterations. - iteration 192: trace = 1.068626525309889 (1.31289e-09% change) + iteration 185: trace = 1.068626526186427 (6.65138e-08% change) + linmin: converged after 15 iterations. + iteration 186: trace = 1.068626525702615 (4.52742e-08% change) linmin: converged after 3 iterations. - iteration 193: trace = 1.068626525301902 (7.47403e-10% change) + iteration 187: trace = 1.068626525445696 (2.4042e-08% change) linmin: converged after 3 iterations. - iteration 194: trace = 1.068626525299489 (2.25842e-10% change) - linmin: converged after 5 iterations. - iteration 195: trace = 1.068626525298474 (9.49993e-11% change) + iteration 188: trace = 1.068626525378945 (6.24643e-09% change) + linmin: converged after 3 iterations. + iteration 189: trace = 1.068626525351855 (2.53498e-09% change) + linmin: converged after 3 iterations. + iteration 190: trace = 1.068626525338215 (1.27644e-09% change) + linmin: converged after 4 iterations. + iteration 191: trace = 1.068626525323278 (1.39781e-09% change) + linmin: converged after 3 iterations. + iteration 192: trace = 1.068626525309726 (1.26813e-09% change) + linmin: converged after 4 iterations. + iteration 193: trace = 1.068626525303432 (5.88946e-10% change) + linmin: converged after 3 iterations. + iteration 194: trace = 1.068626525299555 (3.62876e-10% change) + linmin: converged after 4 iterations. + iteration 195: trace = 1.068626525299044 (4.77698e-11% change) Finished solving for bands 1 to 5 after 195 iterations. freqs:, 19, 0, 0.3, 0.3, 0.6, 0.271029, 0.271988, 0.546939, 0.547286, 0.567915 -elapsed time for k point: 1.4533374309539795 +elapsed time for k point: 32.71226191520691 solve_kpoint (0,0.4,0.4): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.096763739673433 (4.83164% change) + iteration 1: trace = 1.096763739714435 (4.83164% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.082691277204076 (1.29137% change) + iteration 2: trace = 1.082691277220374 (1.29137% change) linmin: converged after 3 iterations. - iteration 3: trace = 1.079957258274913 (0.25284% change) + iteration 3: trace = 1.07995725828511 (0.25284% change) linmin: converged after 5 iterations. - iteration 4: trace = 1.077647734906971 (0.214082% change) + iteration 4: trace = 1.077647734912909 (0.214082% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.076735252406284 (0.0847094% change) + iteration 5: trace = 1.076735252410888 (0.0847094% change) linmin: converged after 5 iterations. - iteration 6: trace = 1.075213698394248 (0.141412% change) + iteration 6: trace = 1.075213698395311 (0.141412% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.074492218821799 (0.0671236% change) + iteration 7: trace = 1.074492218822376 (0.0671236% change) linmin: converged after 3 iterations. - iteration 8: trace = 1.074213739470217 (0.0259207% change) + iteration 8: trace = 1.07421373947036 (0.0259207% change) linmin: converged after 3 iterations. - iteration 9: trace = 1.074138188248154 (0.00703341% change) + iteration 9: trace = 1.074138188248215 (0.00703341% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.074123932233194 (0.00132721% change) + iteration 10: trace = 1.074123932233192 (0.00132721% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.074120393731402 (0.000329432% change) + iteration 11: trace = 1.074120393731372 (0.000329432% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.074119608457271 (7.31086e-05% change) + iteration 12: trace = 1.07411960845723 (7.31086e-05% change) linmin: converged after 2 iterations. - iteration 13: trace = 1.074119350200989 (2.40435e-05% change) - linmin: converged after 23 iterations. - iteration 14: trace = 1.074119193441808 (1.45942e-05% change) - linmin: converged after 4 iterations. - iteration 15: trace = 1.074119086974381 (9.91207e-06% change) - linmin: converged after 6 iterations. - iteration 16: trace = 1.074118998456916 (8.24094e-06% change) - linmin: converged after 2 iterations. - iteration 17: trace = 1.074118951618436 (4.36064e-06% change) + iteration 13: trace = 1.074119350200927 (2.40435e-05% change) + linmin: converged after 13 iterations. + iteration 14: trace = 1.074119193441737 (1.45942e-05% change) + linmin: converged after 27 iterations. + iteration 15: trace = 1.074119086974316 (9.91207e-06% change) + linmin: converged after 18 iterations. + iteration 16: trace = 1.074118998457055 (8.24092e-06% change) + linmin: converged after 5 iterations. + iteration 17: trace = 1.074118951618513 (4.36065e-06% change) linmin: converged after 2 iterations. - iteration 18: trace = 1.074118930564172 (1.96014e-06% change) + iteration 18: trace = 1.074118930564162 (1.96015e-06% change) linmin: converged after 2 iterations. - iteration 19: trace = 1.074118922698118 (7.32326e-07% change) + iteration 19: trace = 1.074118922698096 (7.32327e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 1.07411892043466 (2.10727e-07% change) + iteration 20: trace = 1.074118920434621 (2.10728e-07% change) + linmin: converged after 6 iterations. + iteration 21: trace = 1.074118919547732 (8.2569e-08% change) linmin: converged after 2 iterations. - iteration 21: trace = 1.074118919547777 (8.25684e-08% change) + iteration 22: trace = 1.074118918877308 (6.24162e-08% change) linmin: converged after 2 iterations. - iteration 22: trace = 1.074118918877372 (6.24144e-08% change) - linmin: converged after 4 iterations. - iteration 23: trace = 1.074118918119953 (7.05154e-08% change) + iteration 23: trace = 1.074118918119876 (7.05165e-08% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.074118917268398 (7.92794e-08% change) + iteration 24: trace = 1.074118917268323 (7.92793e-08% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.074118916472551 (7.4093e-08% change) + iteration 25: trace = 1.074118916472489 (7.40917e-08% change) linmin: converged after 2 iterations. - iteration 26: trace = 1.074118915070759 (1.30506e-07% change) - large trace change predicted (3.47242e-07%) + iteration 26: trace = 1.074118915070731 (1.30503e-07% change) + large trace change predicted (3.47228e-07%) linmin: converged after 2 iterations. - iteration 27: trace = 1.074118911340963 (3.47242e-07% change) - large trace change predicted (1.06063e-06%) + iteration 27: trace = 1.074118911341084 (3.47229e-07% change) + large trace change predicted (1.06055e-06%) linmin: converged after 2 iterations. - iteration 28: trace = 1.074118899948507 (1.06063e-06% change) - large trace change predicted (3.74565e-06%) - linmin: converged after 4 iterations. - iteration 29: trace = 1.074118859717751 (3.74547e-06% change) - large trace change predicted (2.30255e-05%) - linmin: converged after 4 iterations. - iteration 30: trace = 1.074118613428314 (2.29294e-05% change) - near maximum in trace - linmin: converged after 16 iterations. - iteration 31: trace = 1.074108656698122 (0.000926972% change) + iteration 28: trace = 1.074118899949536 (1.06055e-06% change) + large trace change predicted (3.74502e-06%) + linmin: converged after 3 iterations. + iteration 29: trace = 1.074118859725554 (3.74484e-06% change) + large trace change predicted (2.30121e-05%) linmin: converged after 5 iterations. - iteration 32: trace = 1.074107966544532 (6.42536e-05% change) - linmin: converged after 4 iterations. - iteration 33: trace = 1.07410727472049 (6.44092e-05% change) - linmin: converged after 10 iterations. - iteration 34: trace = 1.074106574009499 (6.52366e-05% change) - linmin: converged after 6 iterations. - iteration 35: trace = 1.074105855523687 (6.68915e-05% change) + iteration 30: trace = 1.074118613577724 (2.29163e-05% change) + near maximum in trace + linmin: converged after 13 iterations. + iteration 31: trace = 1.074108654723984 (0.000927169% change) + linmin: converged after 8 iterations. + iteration 32: trace = 1.074107964424338 (6.42672e-05% change) linmin: converged after 7 iterations. - iteration 36: trace = 1.074105112605725 (6.91662e-05% change) - linmin: converged after 10 iterations. - iteration 37: trace = 1.074104342094742 (7.17352e-05% change) + iteration 33: trace = 1.074107272412818 (6.44266e-05% change) + linmin: converged after 5 iterations. + iteration 34: trace = 1.074106571471413 (6.52581e-05% change) linmin: converged after 8 iterations. - iteration 38: trace = 1.0741035448338 (7.42257e-05% change) + iteration 35: trace = 1.074105852707999 (6.69174e-05% change) linmin: converged after 6 iterations. - iteration 39: trace = 1.074102725502528 (7.62805e-05% change) + iteration 36: trace = 1.074105109461725 (6.91968e-05% change) linmin: converged after 6 iterations. - iteration 40: trace = 1.074101891626886 (7.76347e-05% change) + iteration 37: trace = 1.0741043385726 (7.17704e-05% change) linmin: converged after 6 iterations. - iteration 41: trace = 1.074101052043556 (7.81661e-05% change) + iteration 38: trace = 1.074103540892071 (7.42647e-05% change) linmin: converged after 6 iterations. - iteration 42: trace = 1.074100215512912 (7.7882e-05% change) - linmin: converged after 5 iterations. - iteration 43: trace = 1.074099390029498 (7.68535e-05% change) + iteration 39: trace = 1.074102721116606 (7.63219e-05% change) linmin: converged after 6 iterations. - iteration 44: trace = 1.07409858279094 (7.5155e-05% change) - linmin: converged after 5 iterations. - iteration 45: trace = 1.074097800360144 (7.28454e-05% change) - linmin: converged after 5 iterations. - iteration 46: trace = 1.074097048603555 (6.99896e-05% change) + iteration 40: trace = 1.074101886794994 (7.76762e-05% change) + linmin: converged after 6 iterations. + iteration 41: trace = 1.074101046787423 (7.82056e-05% change) + linmin: converged after 6 iterations. + iteration 42: trace = 1.074100209873489 (7.79176e-05% change) + linmin: converged after 6 iterations. + iteration 43: trace = 1.074099384060022 (7.68842e-05% change) + linmin: converged after 6 iterations. + iteration 44: trace = 1.074098576549985 (7.51802e-05% change) + linmin: converged after 4 iterations. + iteration 45: trace = 1.074097793906102 (7.28652e-05% change) + linmin: converged after 6 iterations. + iteration 46: trace = 1.074097041990257 (7.00044e-05% change) + linmin: converged after 6 iterations. + iteration 47: trace = 1.074096325593049 (6.66976e-05% change) + linmin: converged after 4 iterations. + iteration 48: trace = 1.074095647953676 (6.30893e-05% change) linmin: converged after 5 iterations. - iteration 47: trace = 1.074096332319352 (6.66871e-05% change) + iteration 49: trace = 1.07409501044025 (5.93535e-05% change) + linmin: converged after 4 iterations. + iteration 50: trace = 1.074094412542477 (5.56653e-05% change) + linmin: converged after 6 iterations. + iteration 51: trace = 1.074093852160968 (5.21725e-05% change) linmin: converged after 5 iterations. - iteration 48: trace = 1.074095654755912 (6.30822e-05% change) + iteration 52: trace = 1.074093326068317 (4.89801e-05% change) linmin: converged after 5 iterations. - iteration 49: trace = 1.074095017290545 (5.9349e-05% change) + iteration 53: trace = 1.07409283040426 (4.61472e-05% change) + linmin: converged after 6 iterations. + iteration 54: trace = 1.074092361107019 (4.36924e-05% change) linmin: converged after 5 iterations. - iteration 50: trace = 1.074094419421247 (5.56626e-05% change) + iteration 55: trace = 1.074091914239057 (4.16042e-05% change) linmin: converged after 6 iterations. - iteration 51: trace = 1.0740938590551 (5.2171e-05% change) + iteration 56: trace = 1.074091486203431 (3.98509e-05% change) + linmin: converged after 11 iterations. + iteration 57: trace = 1.074091073868095 (3.83892e-05% change) + linmin: converged after 4 iterations. + iteration 58: trace = 1.074090674622949 (3.71705e-05% change) linmin: converged after 5 iterations. - iteration 52: trace = 1.074093332969372 (4.89795e-05% change) + iteration 59: trace = 1.074090286370427 (3.61471e-05% change) linmin: converged after 5 iterations. - iteration 53: trace = 1.07409283730664 (4.61471e-05% change) - linmin: converged after 7 iterations. - iteration 54: trace = 1.074092368006907 (4.36927e-05% change) + iteration 60: trace = 1.074089907515096 (3.52722e-05% change) linmin: converged after 5 iterations. - iteration 55: trace = 1.074091921153065 (4.16029e-05% change) + iteration 61: trace = 1.074089536896985 (3.45053e-05% change) linmin: converged after 6 iterations. - iteration 56: trace = 1.074091493108769 (3.98517e-05% change) + iteration 62: trace = 1.074089173728303 (3.38118e-05% change) linmin: converged after 6 iterations. - iteration 57: trace = 1.074091080761861 (3.83903e-05% change) - linmin: converged after 8 iterations. - iteration 58: trace = 1.074090681508481 (3.71713e-05% change) - linmin: converged after 9 iterations. - iteration 59: trace = 1.074090293246655 (3.6148e-05% change) - linmin: converged after 4 iterations. - iteration 60: trace = 1.074089914377591 (3.52735e-05% change) - linmin: converged after 6 iterations. - iteration 61: trace = 1.07408954373525 (3.45076e-05% change) - linmin: converged after 6 iterations. - iteration 62: trace = 1.074089180545008 (3.38138e-05% change) + iteration 63: trace = 1.074088817519624 (3.31638e-05% change) linmin: converged after 6 iterations. - iteration 63: trace = 1.074088824311394 (3.31661e-05% change) + iteration 64: trace = 1.074088468010824 (3.254e-05% change) linmin: converged after 6 iterations. - iteration 64: trace = 1.074088474770379 (3.2543e-05% change) - linmin: converged after 10 iterations. - iteration 65: trace = 1.074088131812889 (3.19301e-05% change) - linmin: converged after 6 iterations. - iteration 66: trace = 1.074087795424909 (3.13185e-05% change) - linmin: converged after 5 iterations. - iteration 67: trace = 1.074087465637336 (3.0704e-05% change) + iteration 65: trace = 1.074088125087727 (3.19269e-05% change) linmin: converged after 5 iterations. - iteration 68: trace = 1.074087142486525 (3.00861e-05% change) + iteration 66: trace = 1.074087788736017 (3.13151e-05% change) + linmin: converged after 6 iterations. + iteration 67: trace = 1.074087458983267 (3.07007e-05% change) linmin: converged after 5 iterations. - iteration 69: trace = 1.074086825997921 (2.94658e-05% change) + iteration 68: trace = 1.074087135872057 (3.00824e-05% change) + linmin: converged after 9 iterations. + iteration 69: trace = 1.074086819424619 (2.9462e-05% change) resetting CG direction... - large trace change predicted (0.00552424%) + large trace change predicted (0.00552481%) linmin: converged after 5 iterations. - iteration 70: trace = 1.074027485246541 (0.00552492% change) + iteration 70: trace = 1.07402747251898 (0.00552549% change) linmin: converged after 5 iterations. - iteration 71: trace = 1.073989958737312 (0.00349406% change) - linmin: converged after 13 iterations. - iteration 72: trace = 1.073965818187449 (0.00224777% change) - linmin: converged after 10 iterations. - iteration 73: trace = 1.073953308962991 (0.00116478% change) - linmin: converged after 4 iterations. - iteration 74: trace = 1.073950636146785 (0.000248877% change) - linmin: converged after 4 iterations. - iteration 75: trace = 1.07394945674702 (0.000109819% change) + iteration 71: trace = 1.07398995041125 (0.00349365% change) + linmin: converged after 12 iterations. + iteration 72: trace = 1.073965817824879 (0.00224703% change) + linmin: converged after 5 iterations. + iteration 73: trace = 1.073953308448255 (0.00116479% change) linmin: converged after 4 iterations. - iteration 76: trace = 1.073948845911354 (5.68775e-05% change) + iteration 74: trace = 1.073950635285913 (0.000248909% change) linmin: converged after 3 iterations. - iteration 77: trace = 1.073948013434697 (7.75155e-05% change) - linmin: converged after 10 iterations. - iteration 78: trace = 1.073947355326739 (6.12793e-05% change) + iteration 75: trace = 1.073949455745053 (0.000109832% change) + linmin: converged after 3 iterations. + iteration 76: trace = 1.07394884485721 (5.68824e-05% change) + linmin: converged after 3 iterations. + iteration 77: trace = 1.073948012638046 (7.74915e-05% change) linmin: converged after 3 iterations. - iteration 79: trace = 1.073947065924636 (2.69475e-05% change) + iteration 78: trace = 1.073947354176622 (6.13122e-05% change) + linmin: converged after 8 iterations. + iteration 79: trace = 1.073947064791119 (2.6946e-05% change) linmin: converged after 5 iterations. - iteration 80: trace = 1.073946951589583 (1.06462e-05% change) - linmin: converged after 7 iterations. - iteration 81: trace = 1.07394690485856 (4.35133e-06% change) - linmin: converged after 28 iterations. - iteration 82: trace = 1.073946875649276 (2.71981e-06% change) + iteration 80: trace = 1.073946950419187 (1.06497e-05% change) linmin: converged after 2 iterations. - iteration 83: trace = 1.073946858778201 (1.57094e-06% change) - linmin: converged after 4 iterations. - iteration 84: trace = 1.073946850180914 (8.00532e-07% change) - linmin: converged after 4 iterations. - iteration 85: trace = 1.073946845819172 (4.06141e-07% change) - linmin: converged after 23 iterations. - iteration 86: trace = 1.073946842398289 (3.18534e-07% change) + iteration 81: trace = 1.073946903710584 (4.34925e-06% change) linmin: converged after 4 iterations. - iteration 87: trace = 1.073946838808701 (3.34243e-07% change) - large trace change predicted (7.2606e-07%) - linmin: converged after 4 iterations. - iteration 88: trace = 1.073946831011176 (7.26062e-07% change) - large trace change predicted (1.48005e-06%) + iteration 82: trace = 1.073946874503159 (2.71963e-06% change) + linmin: converged after 3 iterations. + iteration 83: trace = 1.073946857634503 (1.57072e-06% change) + linmin: converged after 2 iterations. + iteration 84: trace = 1.073946849036259 (8.00621e-07% change) linmin: converged after 4 iterations. - iteration 89: trace = 1.073946815116237 (1.48005e-06% change) - large trace change predicted (4.36795e-06%) + iteration 85: trace = 1.073946844676049 (4.05999e-07% change) + linmin: converged after 3 iterations. + iteration 86: trace = 1.073946841259404 (3.18139e-07% change) linmin: converged after 4 iterations. - iteration 90: trace = 1.073946768207491 (4.36788e-06% change) + iteration 87: trace = 1.073946837676255 (3.33643e-07% change) + large trace change predicted (7.24233e-07%) + linmin: converged after 2 iterations. + iteration 88: trace = 1.073946829898374 (7.24233e-07% change) + large trace change predicted (1.47626e-06%) linmin: converged after 4 iterations. - iteration 91: trace = 1.073946679646164 (8.24634e-06% change) - linmin: converged after 11 iterations. - iteration 92: trace = 1.073946529630115 (1.39687e-05% change) - linmin: converged after 12 iterations. - iteration 93: trace = 1.07394636658434 (1.51819e-05% change) + iteration 89: trace = 1.073946814044193 (1.47625e-06% change) + large trace change predicted (4.35024e-06%) + linmin: converged after 5 iterations. + iteration 90: trace = 1.073946767325633 (4.35017e-06% change) linmin: converged after 4 iterations. - iteration 94: trace = 1.073946256689029 (1.02328e-05% change) + iteration 91: trace = 1.073946679145813 (8.21082e-06% change) + linmin: converged after 13 iterations. + iteration 92: trace = 1.07394653002807 (1.3885e-05% change) + linmin: converged after 3 iterations. + iteration 93: trace = 1.073946367807594 (1.51051e-05% change) + linmin: converged after 18 iterations. + iteration 94: trace = 1.073946258178413 (1.02081e-05% change) + linmin: converged after 8 iterations. + iteration 95: trace = 1.073946152215409 (9.8667e-06% change) + linmin: converged after 5 iterations. + iteration 96: trace = 1.073946055252216 (9.02868e-06% change) linmin: converged after 6 iterations. - iteration 95: trace = 1.073946150917233 (9.84889e-06% change) - linmin: converged after 4 iterations. - iteration 96: trace = 1.073946054412507 (8.98599e-06% change) - linmin: converged after 4 iterations. - iteration 97: trace = 1.073945952991739 (9.44375e-06% change) - linmin: converged after 4 iterations. - iteration 98: trace = 1.073945869427394 (7.78106e-06% change) + iteration 97: trace = 1.073945953332349 (9.49022e-06% change) + linmin: converged after 3 iterations. + iteration 98: trace = 1.073945869470469 (7.80876e-06% change) linmin: converged after 5 iterations. - iteration 99: trace = 1.073945843514159 (2.4129e-06% change) + iteration 99: trace = 1.073945843524601 (2.41594e-06% change) linmin: converged after 4 iterations. - iteration 100: trace = 1.073945837383465 (5.70857e-07% change) - linmin: converged after 4 iterations. - iteration 101: trace = 1.073945836402172 (9.13727e-08% change) - linmin: converged after 5 iterations. - iteration 102: trace = 1.073945836058164 (3.20322e-08% change) + iteration 100: trace = 1.073945837385287 (5.7166e-07% change) + linmin: converged after 12 iterations. + iteration 101: trace = 1.073945836402898 (9.14748e-08% change) linmin: converged after 4 iterations. - iteration 103: trace = 1.073945835877889 (1.67862e-08% change) - linmin: converged after 15 iterations. - iteration 104: trace = 1.073945835763829 (1.06206e-08% change) - linmin: converged after 8 iterations. - iteration 105: trace = 1.073945835716369 (4.41928e-09% change) + iteration 102: trace = 1.073945836058465 (3.20717e-08% change) + linmin: converged after 24 iterations. + iteration 103: trace = 1.073945835877968 (1.68069e-08% change) + linmin: converged after 19 iterations. + iteration 104: trace = 1.073945835763839 (1.06271e-08% change) linmin: converged after 6 iterations. - iteration 106: trace = 1.073945835701656 (1.36996e-09% change) + iteration 105: trace = 1.073945835716336 (4.42319e-09% change) linmin: converged after 4 iterations. - iteration 107: trace = 1.073945835696756 (4.56248e-10% change) - linmin: converged after 5 iterations. - iteration 108: trace = 1.073945835694339 (2.25054e-10% change) - linmin: converged after 16 iterations. - iteration 109: trace = 1.073945835692627 (1.59471e-10% change) + iteration 106: trace = 1.073945835701639 (1.36856e-09% change) linmin: converged after 4 iterations. - iteration 110: trace = 1.073945835691451 (1.09477e-10% change) + iteration 107: trace = 1.073945835696723 (4.57737e-10% change) linmin: converged after 3 iterations. - iteration 111: trace = 1.073945835690736 (6.6534e-11% change) + iteration 108: trace = 1.07394583569429 (2.26522e-10% change) + linmin: converged after 4 iterations. + iteration 109: trace = 1.073945835692681 (1.49795e-10% change) + linmin: converged after 2 iterations. + iteration 110: trace = 1.07394583569145 (1.14687e-10% change) + linmin: converged after 9 iterations. + iteration 111: trace = 1.073945835690716 (6.83328e-11% change) Finished solving for bands 1 to 5 after 111 iterations. freqs:, 20, 0, 0.4, 0.4, 0.8, 0.343862, 0.344966, 0.517995, 0.519047, 0.546786 -elapsed time for k point: 0.8316891193389893 +elapsed time for k point: 15.83430528640747 solve_kpoint (0,0.5,0.5): Solving for bands 1 to 5... - linmin: converged after 7 iterations. - iteration 1: trace = 1.093863490062953 (5.33663% change) + linmin: converged after 5 iterations. + iteration 1: trace = 1.093863490315585 (5.33663% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.078476777423022 (1.4166% change) + iteration 2: trace = 1.078476777229324 (1.4166% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.076328696936294 (0.199376% change) + iteration 3: trace = 1.076328696786045 (0.199376% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.075208255459858 (0.104153% change) + iteration 4: trace = 1.075208255370176 (0.104153% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.075035171470054 (0.016099% change) + iteration 5: trace = 1.075035171401586 (0.016099% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.074955695734378 (0.00739312% change) + iteration 6: trace = 1.074955695702394 (0.00739312% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.074896058827691 (0.005548% change) - linmin: converged after 5 iterations. - iteration 8: trace = 1.074864563437612 (0.00293013% change) + iteration 7: trace = 1.074896058822981 (0.005548% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.074852338414874 (0.00113736% change) + iteration 8: trace = 1.074864563442296 (0.00293013% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.07485001295351 (0.000216352% change) - linmin: converged after 5 iterations. - iteration 11: trace = 1.074849426039992 (5.46042e-05% change) + iteration 9: trace = 1.074852338420812 (0.00113736% change) + linmin: converged after 4 iterations. + iteration 10: trace = 1.074850012959476 (0.000216352% change) + linmin: converged after 4 iterations. + iteration 11: trace = 1.074849426045968 (5.46042e-05% change) linmin: converged after 6 iterations. - iteration 12: trace = 1.074849271420711 (1.43852e-05% change) - linmin: converged after 3 iterations. - iteration 13: trace = 1.074849229303241 (3.91845e-06% change) + iteration 12: trace = 1.074849271426672 (1.43852e-05% change) + linmin: converged after 4 iterations. + iteration 13: trace = 1.074849229309185 (3.91846e-06% change) linmin: converged after 2 iterations. - iteration 14: trace = 1.074849215176639 (1.31429e-06% change) + iteration 14: trace = 1.074849215182561 (1.31429e-06% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.074849211839921 (3.10436e-07% change) + iteration 15: trace = 1.074849211845827 (3.10437e-07% change) linmin: converged after 2 iterations. - iteration 16: trace = 1.074849210730145 (1.03249e-07% change) + iteration 16: trace = 1.07484921073603 (1.03251e-07% change) linmin: converged after 2 iterations. - iteration 17: trace = 1.074849209956638 (7.19642e-08% change) + iteration 17: trace = 1.074849209962486 (7.19677e-08% change) linmin: converged after 2 iterations. - iteration 18: trace = 1.074849209015939 (8.75192e-08% change) + iteration 18: trace = 1.074849209021715 (8.75259e-08% change) linmin: converged after 4 iterations. - iteration 19: trace = 1.074849207771038 (1.15821e-07% change) + iteration 19: trace = 1.0748492077767 (1.15832e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 1.074849206713589 (9.83811e-08% change) + iteration 20: trace = 1.074849206719139 (9.83915e-08% change) linmin: converged after 2 iterations. - iteration 21: trace = 1.074849205572246 (1.06186e-07% change) + iteration 21: trace = 1.074849205577648 (1.062e-07% change) linmin: converged after 2 iterations. - iteration 22: trace = 1.074849203568237 (1.86446e-07% change) + iteration 22: trace = 1.074849203573379 (1.8647e-07% change) linmin: converged after 4 iterations. - iteration 23: trace = 1.074849200243935 (3.09281e-07% change) + iteration 23: trace = 1.074849200248625 (3.09323e-07% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.074849195281871 (4.61652e-07% change) + iteration 24: trace = 1.074849195285907 (4.61713e-07% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.074849189783535 (5.11545e-07% change) - linmin: converged after 2 iterations. - iteration 26: trace = 1.074849181226479 (7.96117e-07% change) + iteration 25: trace = 1.074849189786891 (5.11608e-07% change) linmin: converged after 4 iterations. - iteration 27: trace = 1.074849167024555 (1.32129e-06% change) - linmin: converged after 26 iterations. - iteration 28: trace = 1.074849153567507 (1.25199e-06% change) - linmin: converged after 15 iterations. - iteration 29: trace = 1.07484914574267 (7.27994e-07% change) + iteration 26: trace = 1.074849181228871 (7.96207e-07% change) + linmin: converged after 30 iterations. + iteration 27: trace = 1.074849167025669 (1.32141e-06% change) + linmin: converged after 19 iterations. + iteration 28: trace = 1.074849153567851 (1.25207e-06% change) + linmin: converged after 13 iterations. + iteration 29: trace = 1.074849145742755 (7.28018e-07% change) linmin: converged after 4 iterations. - iteration 30: trace = 1.07484914229228 (3.21012e-07% change) - linmin: converged after 2 iterations. - iteration 31: trace = 1.074849140247109 (1.90275e-07% change) - linmin: converged after 2 iterations. - iteration 32: trace = 1.074849138714339 (1.42603e-07% change) + iteration 30: trace = 1.074849142292309 (3.21017e-07% change) + linmin: converged after 4 iterations. + iteration 31: trace = 1.074849140247114 (1.90277e-07% change) linmin: converged after 2 iterations. - iteration 33: trace = 1.07484913790628 (7.51788e-08% change) + iteration 32: trace = 1.074849138714339 (1.42604e-07% change) + linmin: converged after 3 iterations. + iteration 33: trace = 1.074849137906284 (7.51785e-08% change) linmin: converged after 2 iterations. - iteration 34: trace = 1.074849137608587 (2.76963e-08% change) + iteration 34: trace = 1.074849137608583 (2.7697e-08% change) linmin: converged after 2 iterations. - iteration 35: trace = 1.074849137533781 (6.95967e-09% change) + iteration 35: trace = 1.074849137533781 (6.9593e-09% change) linmin: converged after 3 iterations. - iteration 36: trace = 1.074849137516844 (1.57575e-09% change) - linmin: converged after 4 iterations. - iteration 37: trace = 1.074849137512893 (3.67613e-10% change) + iteration 36: trace = 1.074849137516844 (1.57571e-09% change) + linmin: converged after 2 iterations. + iteration 37: trace = 1.074849137512895 (3.67427e-10% change) linmin: converged after 4 iterations. - iteration 38: trace = 1.074849137511866 (9.55029e-11% change) + iteration 38: trace = 1.074849137511867 (9.56888e-11% change) Finished solving for bands 1 to 5 after 38 iterations. freqs:, 21, 0, 0.5, 0.5, 1, 0.38015, 0.381243, 0.495263, 0.496788, 0.541208 -elapsed time for k point: 0.28838038444519043 +elapsed time for k point: 4.981858968734741 solve_kpoint (0.05,0.55,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.078756946613632 (0.894499% change) + iteration 1: trace = 1.078756946613439 (0.894499% change) linmin: converged after 5 iterations. - iteration 2: trace = 1.075235337851337 (0.326984% change) + iteration 2: trace = 1.07523533785071 (0.326984% change) linmin: converged after 5 iterations. - iteration 3: trace = 1.073638839444839 (0.148589% change) + iteration 3: trace = 1.073638839444135 (0.148589% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.073077825212561 (0.0522672% change) + iteration 4: trace = 1.073077825211994 (0.0522672% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.072780827453194 (0.027681% change) + iteration 5: trace = 1.072780827452753 (0.027681% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.0725869933016 (0.01807% change) + iteration 6: trace = 1.072586993301281 (0.01807% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.07244769196964 (0.0129883% change) + iteration 7: trace = 1.072447691969381 (0.0129883% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.072393266694897 (0.00507499% change) + iteration 8: trace = 1.072393266694636 (0.00507499% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.072363251703179 (0.00279892% change) + iteration 9: trace = 1.072363251702914 (0.00279892% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.072354631926419 (0.000803815% change) + iteration 10: trace = 1.072354631926145 (0.000803815% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.072350311748191 (0.000402869% change) - linmin: converged after 4 iterations. - iteration 12: trace = 1.072348215294496 (0.000195501% change) + iteration 11: trace = 1.072350311747915 (0.000402869% change) linmin: converged after 5 iterations. - iteration 13: trace = 1.072347360457896 (7.97164e-05% change) + iteration 12: trace = 1.072348215294225 (0.000195501% change) linmin: converged after 4 iterations. - iteration 14: trace = 1.07234690214512 (4.27392e-05% change) - linmin: converged after 7 iterations. - iteration 15: trace = 1.072346623506627 (2.5984e-05% change) + iteration 13: trace = 1.072347360457624 (7.97164e-05% change) + linmin: converged after 5 iterations. + iteration 14: trace = 1.072346902144856 (4.27392e-05% change) linmin: converged after 5 iterations. - iteration 16: trace = 1.072346159297832 (4.32891e-05% change) + iteration 15: trace = 1.072346623506356 (2.5984e-05% change) + linmin: converged after 5 iterations. + iteration 16: trace = 1.072346159297625 (4.32891e-05% change) large trace change predicted (0.000101681%) linmin: converged after 5 iterations. - iteration 17: trace = 1.072345068911444 (0.000101682% change) + iteration 17: trace = 1.07234506891175 (0.000101682% change) linmin: converged after 5 iterations. - iteration 18: trace = 1.072342995677928 (0.000193337% change) + iteration 18: trace = 1.072342995678537 (0.000193337% change) + linmin: converged after 8 iterations. + iteration 19: trace = 1.072339903847402 (0.000288325% change) + linmin: converged after 26 iterations. + iteration 20: trace = 1.072336586525834 (0.000309354% change) linmin: converged after 6 iterations. - iteration 19: trace = 1.072339903847039 (0.000288325% change) - linmin: converged after 23 iterations. - iteration 20: trace = 1.072336586525598 (0.000309354% change) - linmin: converged after 11 iterations. - iteration 21: trace = 1.072331067861508 (0.00051464% change) - linmin: converged after 16 iterations. - iteration 22: trace = 1.072320822252125 (0.000955457% change) + iteration 21: trace = 1.072331067862006 (0.00051464% change) + linmin: converged after 7 iterations. + iteration 22: trace = 1.072320822253961 (0.000955457% change) linmin: converged after 5 iterations. - iteration 23: trace = 1.072308842032009 (0.00111723% change) - linmin: converged after 9 iterations. - iteration 24: trace = 1.072300271285933 (0.000799283% change) + iteration 23: trace = 1.072308842032951 (0.00111723% change) linmin: converged after 4 iterations. - iteration 25: trace = 1.072297170565468 (0.000289166% change) - linmin: converged after 3 iterations. - iteration 26: trace = 1.072296311606445 (8.01046e-05% change) - linmin: converged after 3 iterations. - iteration 27: trace = 1.072296078653376 (2.17247e-05% change) - linmin: converged after 2 iterations. - iteration 28: trace = 1.072296014169118 (6.01366e-06% change) + iteration 24: trace = 1.072300271287299 (0.000799283% change) + linmin: converged after 4 iterations. + iteration 25: trace = 1.072297170565976 (0.000289166% change) linmin: converged after 3 iterations. - iteration 29: trace = 1.072295982384193 (2.96419e-06% change) - linmin: converged after 2 iterations. - iteration 30: trace = 1.072295961926063 (1.90788e-06% change) + iteration 26: trace = 1.072296311606951 (8.01046e-05% change) linmin: converged after 3 iterations. - iteration 31: trace = 1.07229595065531 (1.05109e-06% change) + iteration 27: trace = 1.072296078653387 (2.17247e-05% change) linmin: converged after 2 iterations. - iteration 32: trace = 1.072295945181689 (5.10458e-07% change) - linmin: converged after 3 iterations. - iteration 33: trace = 1.072295942506738 (2.4946e-07% change) - linmin: converged after 3 iterations. - iteration 34: trace = 1.072295940840406 (1.55398e-07% change) + iteration 28: trace = 1.072296014168804 (6.01369e-06% change) + linmin: converged after 5 iterations. + iteration 29: trace = 1.072295982383637 (2.96422e-06% change) + linmin: converged after 5 iterations. + iteration 30: trace = 1.072295961925382 (1.90789e-06% change) + linmin: converged after 6 iterations. + iteration 31: trace = 1.072295950654617 (1.05109e-06% change) linmin: converged after 2 iterations. - iteration 35: trace = 1.07229594000241 (7.81497e-08% change) + iteration 32: trace = 1.072295945181011 (5.10457e-07% change) + linmin: converged after 4 iterations. + iteration 33: trace = 1.072295942506064 (2.4946e-07% change) linmin: converged after 2 iterations. - iteration 36: trace = 1.07229593966729 (3.12525e-08% change) + iteration 34: trace = 1.072295940839723 (1.55399e-07% change) linmin: converged after 2 iterations. - iteration 37: trace = 1.072295939535272 (1.23117e-08% change) + iteration 35: trace = 1.072295940001731 (7.81494e-08% change) linmin: converged after 2 iterations. - iteration 38: trace = 1.072295939490483 (4.17695e-09% change) - linmin: converged after 3 iterations. - iteration 39: trace = 1.072295939476572 (1.29734e-09% change) + iteration 36: trace = 1.07229593966661 (3.12526e-08% change) linmin: converged after 3 iterations. - iteration 40: trace = 1.072295939472061 (4.20609e-10% change) - linmin: converged after 3 iterations. - iteration 41: trace = 1.072295939469519 (2.37141e-10% change) + iteration 37: trace = 1.072295939534591 (1.23118e-08% change) linmin: converged after 4 iterations. - iteration 42: trace = 1.072295939465236 (3.99384e-10% change) - large trace change predicted (1.11617e-09%) - linmin: converged after 2 iterations. - iteration 43: trace = 1.072295939453271 (1.11586e-09% change) - large trace change predicted (2.52034e-09%) - linmin: converged after 3 iterations. - iteration 44: trace = 1.072295939426241 (2.52069e-09% change) + iteration 38: trace = 1.072295939489802 (4.17697e-09% change) linmin: converged after 2 iterations. - iteration 45: trace = 1.072295939386517 (3.7046e-09% change) + iteration 39: trace = 1.072295939475881 (1.29825e-09% change) linmin: converged after 2 iterations. - iteration 46: trace = 1.072295939340506 (4.29093e-09% change) + iteration 40: trace = 1.072295939471383 (4.19449e-10% change) + linmin: converged after 5 iterations. + iteration 41: trace = 1.07229593946885 (2.36189e-10% change) linmin: converged after 2 iterations. - iteration 47: trace = 1.072295939279455 (5.6935e-09% change) + iteration 42: trace = 1.072295939464572 (3.98949e-10% change) + large trace change predicted (1.11338e-09%) linmin: converged after 2 iterations. - iteration 48: trace = 1.07229593919474 (7.90033e-09% change) + iteration 43: trace = 1.072295939452633 (1.1134e-09% change) + large trace change predicted (2.51388e-09%) + linmin: converged after 4 iterations. + iteration 44: trace = 1.072295939425684 (2.51324e-09% change) linmin: converged after 2 iterations. - iteration 49: trace = 1.072295939101655 (8.68087e-09% change) - linmin: converged after 11 iterations. - iteration 50: trace = 1.072295939034337 (6.2779e-09% change) + iteration 45: trace = 1.072295939386053 (3.69592e-09% change) + linmin: converged after 3 iterations. + iteration 46: trace = 1.072295939340147 (4.28109e-09% change) + linmin: converged after 3 iterations. + iteration 47: trace = 1.072295939279214 (5.68252e-09% change) linmin: converged after 2 iterations. - iteration 51: trace = 1.072295939004894 (2.74586e-09% change) + iteration 48: trace = 1.072295939194631 (7.88797e-09% change) linmin: converged after 4 iterations. - iteration 52: trace = 1.072295938995441 (8.81514e-10% change) - linmin: converged after 4 iterations. - iteration 53: trace = 1.072295938992627 (2.62466e-10% change) + iteration 49: trace = 1.07229593910162 (8.67406e-09% change) + linmin: converged after 2 iterations. + iteration 50: trace = 1.072295939034323 (6.2759e-09% change) + linmin: converged after 2 iterations. + iteration 51: trace = 1.072295939004894 (2.74454e-09% change) linmin: converged after 2 iterations. - iteration 54: trace = 1.072295938991747 (8.20427e-11% change) + iteration 52: trace = 1.072295938995438 (8.81804e-10% change) + linmin: converged after 6 iterations. + iteration 53: trace = 1.072295938992633 (2.61659e-10% change) + linmin: converged after 3 iterations. + iteration 54: trace = 1.072295938991746 (8.26846e-11% change) Finished solving for bands 1 to 5 after 54 iterations. freqs:, 22, 0.05, 0.55, 0.5, 1.00499, 0.381309, 0.382411, 0.495948, 0.497425, 0.535972 -elapsed time for k point: 0.40953826904296875 +elapsed time for k point: 5.782338857650757 solve_kpoint (0.1,0.6,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.073401218504587 (0.802321% change) + iteration 1: trace = 1.07340121849938 (0.802321% change) linmin: converged after 5 iterations. - iteration 2: trace = 1.070911358181615 (0.232229% change) - linmin: converged after 4 iterations. - iteration 3: trace = 1.069941901353496 (0.0905673% change) + iteration 2: trace = 1.070911358178133 (0.232229% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.06955351246923 (0.0363066% change) + iteration 3: trace = 1.069941901350898 (0.0905673% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.069331087283292 (0.0207982% change) + iteration 4: trace = 1.0695535124672 (0.0363066% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.069162619783253 (0.0157557% change) + iteration 5: trace = 1.06933108728176 (0.0207982% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.069053139982915 (0.0102403% change) + iteration 6: trace = 1.069162619782233 (0.0157557% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.069016273148097 (0.00344861% change) + iteration 7: trace = 1.069053139982171 (0.0102403% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.068993109652197 (0.00216683% change) + iteration 8: trace = 1.069016273147439 (0.00344861% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.068984047123368 (0.000847767% change) + iteration 9: trace = 1.068993109651599 (0.00216683% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.068978800309935 (0.000490824% change) + iteration 10: trace = 1.068984047122787 (0.000847767% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.068976671401058 (0.000199154% change) + iteration 11: trace = 1.068978800309365 (0.000490824% change) linmin: converged after 5 iterations. - iteration 13: trace = 1.068976061676143 (5.70382e-05% change) + iteration 12: trace = 1.068976671400489 (0.000199154% change) linmin: converged after 5 iterations. - iteration 14: trace = 1.068975835503847 (2.11578e-05% change) + iteration 13: trace = 1.068976061675592 (5.70382e-05% change) + linmin: converged after 5 iterations. + iteration 14: trace = 1.068975835503293 (2.11578e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.068975752616919 (7.75386e-06% change) + iteration 15: trace = 1.068975752616362 (7.75386e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 1.068975691301347 (5.73592e-06% change) - linmin: converged after 15 iterations. - iteration 17: trace = 1.068975611585911 (7.45718e-06% change) + iteration 16: trace = 1.068975691300797 (5.73592e-06% change) + linmin: converged after 5 iterations. + iteration 17: trace = 1.068975611585373 (7.45718e-06% change) linmin: converged after 3 iterations. - iteration 18: trace = 1.068975504394834 (1.00275e-05% change) - linmin: converged after 28 iterations. - iteration 19: trace = 1.068975371946819 (1.23902e-05% change) + iteration 18: trace = 1.068975504394309 (1.00275e-05% change) + linmin: converged after 9 iterations. + iteration 19: trace = 1.068975371946318 (1.23902e-05% change) linmin: converged after 5 iterations. - iteration 20: trace = 1.068975238400782 (1.24929e-05% change) - linmin: converged after 6 iterations. - iteration 21: trace = 1.068975009008613 (2.14591e-05% change) + iteration 20: trace = 1.068975238400299 (1.24929e-05% change) + linmin: converged after 4 iterations. + iteration 21: trace = 1.068975009008141 (2.14591e-05% change) large trace change predicted (5.31033e-05%) linmin: converged after 5 iterations. - iteration 22: trace = 1.068974441379593 (5.31003e-05% change) + iteration 22: trace = 1.068974441379314 (5.31003e-05% change) large trace change predicted (0.000113315%) - linmin: converged after 4 iterations. - iteration 23: trace = 1.06897323035205 (0.000113289% change) - linmin: converged after 5 iterations. - iteration 24: trace = 1.068971612251336 (0.00015137% change) - linmin: converged after 5 iterations. - iteration 25: trace = 1.068970673721642 (8.77975e-05% change) - linmin: converged after 5 iterations. - iteration 26: trace = 1.068970296061792 (3.53293e-05% change) + linmin: converged after 3 iterations. + iteration 23: trace = 1.068973230352277 (0.000113289% change) linmin: converged after 5 iterations. - iteration 27: trace = 1.068970144206047 (1.42058e-05% change) + iteration 24: trace = 1.068971612251912 (0.00015137% change) linmin: converged after 5 iterations. - iteration 28: trace = 1.068970064617408 (7.44536e-06% change) + iteration 25: trace = 1.068970673722007 (8.77975e-05% change) linmin: converged after 5 iterations. - iteration 29: trace = 1.068970000607616 (5.98799e-06% change) - linmin: converged after 14 iterations. - iteration 30: trace = 1.068969962460862 (3.56855e-06% change) - linmin: converged after 2 iterations. - iteration 31: trace = 1.068969945599869 (1.57731e-06% change) - linmin: converged after 2 iterations. - iteration 32: trace = 1.068969938463743 (6.6757e-07% change) - linmin: converged after 2 iterations. - iteration 33: trace = 1.068969934705116 (3.51612e-07% change) + iteration 26: trace = 1.068970296061966 (3.53293e-05% change) + linmin: converged after 6 iterations. + iteration 27: trace = 1.068970144206145 (1.42058e-05% change) + linmin: converged after 4 iterations. + iteration 28: trace = 1.06897006461748 (7.44536e-06% change) + linmin: converged after 4 iterations. + iteration 29: trace = 1.068970000607662 (5.98799e-06% change) + linmin: converged after 10 iterations. + iteration 30: trace = 1.068969962460882 (3.56855e-06% change) linmin: converged after 2 iterations. - iteration 34: trace = 1.068969932325579 (2.22601e-07% change) + iteration 31: trace = 1.068969945599884 (1.57731e-06% change) linmin: converged after 2 iterations. - iteration 35: trace = 1.068969931392089 (8.73261e-08% change) + iteration 32: trace = 1.068969938463743 (6.67572e-07% change) linmin: converged after 2 iterations. - iteration 36: trace = 1.068969931132226 (2.43097e-08% change) + iteration 33: trace = 1.068969934705124 (3.51611e-07% change) + linmin: converged after 4 iterations. + iteration 34: trace = 1.06896993232558 (2.22602e-07% change) linmin: converged after 2 iterations. - iteration 37: trace = 1.068969931062231 (6.54788e-09% change) - linmin: converged after 3 iterations. - iteration 38: trace = 1.068969931043937 (1.71137e-09% change) + iteration 35: trace = 1.068969931392088 (8.73263e-08% change) linmin: converged after 3 iterations. - iteration 39: trace = 1.068969931038528 (5.05981e-10% change) - linmin: converged after 4 iterations. - iteration 40: trace = 1.068969931036692 (1.71783e-10% change) + iteration 36: trace = 1.068969931132226 (2.43096e-08% change) + linmin: converged after 15 iterations. + iteration 37: trace = 1.068969931062233 (6.54774e-09% change) linmin: converged after 4 iterations. - iteration 41: trace = 1.068969931035934 (7.08943e-11% change) + iteration 38: trace = 1.068969931043938 (1.71147e-09% change) + linmin: converged after 2 iterations. + iteration 39: trace = 1.068969931038531 (5.05773e-10% change) + linmin: converged after 3 iterations. + iteration 40: trace = 1.068969931036688 (1.72365e-10% change) + linmin: converged after 2 iterations. + iteration 41: trace = 1.06896993103593 (7.09773e-11% change) Finished solving for bands 1 to 5 after 41 iterations. freqs:, 23, 0.1, 0.6, 0.5, 1.0198, 0.384516, 0.385642, 0.497116, 0.498376, 0.526207 -elapsed time for k point: 0.3095874786376953 +elapsed time for k point: 6.813265085220337 solve_kpoint (0.15,0.65,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.07210087103826 (0.745891% change) + iteration 1: trace = 1.072100871029735 (0.745891% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.069747625152661 (0.21974% change) + iteration 2: trace = 1.069747625144617 (0.21974% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.068703623579 (0.0976409% change) + iteration 3: trace = 1.068703623571927 (0.0976409% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.067875371547756 (0.0775307% change) + iteration 4: trace = 1.067875371541936 (0.0775307% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.067259421661608 (0.0576966% change) + iteration 5: trace = 1.067259421656347 (0.0576966% change) linmin: converged after 5 iterations. - iteration 6: trace = 1.066744514105037 (0.0482574% change) + iteration 6: trace = 1.066744514099866 (0.0482574% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.066542840022479 (0.0189074% change) + iteration 7: trace = 1.066542840017269 (0.0189074% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.066494016827025 (0.00457781% change) + iteration 8: trace = 1.066494016821789 (0.00457781% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.066464593737446 (0.0027589% change) + iteration 9: trace = 1.066464593732184 (0.0027589% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.066451587644159 (0.00121956% change) + iteration 10: trace = 1.066451587638911 (0.00121956% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.06644367200251 (0.000742244% change) + iteration 11: trace = 1.066443671997326 (0.000742244% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.066440721222995 (0.000276694% change) - linmin: converged after 5 iterations. - iteration 13: trace = 1.066439849489925 (8.17423e-05% change) + iteration 12: trace = 1.066440721217859 (0.000276694% change) linmin: converged after 4 iterations. - iteration 14: trace = 1.066439375228711 (4.44715e-05% change) - linmin: converged after 5 iterations. - iteration 15: trace = 1.06643900992587 (3.42544e-05% change) - linmin: converged after 13 iterations. - iteration 16: trace = 1.066438547202835 (4.33896e-05% change) - linmin: converged after 25 iterations. - iteration 17: trace = 1.066438083380031 (4.34927e-05% change) + iteration 13: trace = 1.066439849484829 (8.17423e-05% change) + linmin: converged after 4 iterations. + iteration 14: trace = 1.066439375223672 (4.44714e-05% change) linmin: converged after 4 iterations. - iteration 18: trace = 1.066437660403118 (3.96626e-05% change) + iteration 15: trace = 1.066439009920906 (3.42544e-05% change) + linmin: converged after 5 iterations. + iteration 16: trace = 1.066438547198133 (4.33895e-05% change) + linmin: converged after 24 iterations. + iteration 17: trace = 1.066438083375613 (4.34927e-05% change) + linmin: converged after 7 iterations. + iteration 18: trace = 1.066437660398672 (3.96626e-05% change) linmin: converged after 5 iterations. - iteration 19: trace = 1.066437091986816 (5.33005e-05% change) + iteration 19: trace = 1.066437091982246 (5.33005e-05% change) linmin: converged after 5 iterations. - iteration 20: trace = 1.066436003249257 (0.000102091% change) + iteration 20: trace = 1.066436003245269 (0.000102091% change) large trace change predicted (0.000276028%) linmin: converged after 3 iterations. - iteration 21: trace = 1.066433061003117 (0.000275896% change) - linmin: converged after 3 iterations. - iteration 22: trace = 1.06642793475905 (0.000480692% change) + iteration 21: trace = 1.066433061003442 (0.000275895% change) linmin: converged after 5 iterations. - iteration 23: trace = 1.066424326682477 (0.000338333% change) - linmin: converged after 14 iterations. - iteration 24: trace = 1.066422960610081 (0.000128098% change) - linmin: converged after 4 iterations. - iteration 25: trace = 1.066422499818148 (4.32091e-05% change) + iteration 22: trace = 1.066427934766565 (0.000480691% change) + linmin: converged after 30 iterations. + iteration 23: trace = 1.066424326691444 (0.000338333% change) + linmin: converged after 7 iterations. + iteration 24: trace = 1.066422960618152 (0.000128099% change) linmin: converged after 5 iterations. - iteration 26: trace = 1.066422186806159 (2.93516e-05% change) + iteration 25: trace = 1.066422499825244 (4.32092e-05% change) linmin: converged after 5 iterations. - iteration 27: trace = 1.06642189052569 (2.77827e-05% change) + iteration 26: trace = 1.066422186811657 (2.93517e-05% change) linmin: converged after 5 iterations. - iteration 28: trace = 1.066421685762265 (1.9201e-05% change) + iteration 27: trace = 1.066421890528896 (2.77829e-05% change) linmin: converged after 4 iterations. - iteration 29: trace = 1.066421590549438 (8.92825e-06% change) + iteration 28: trace = 1.066421685763468 (1.92012e-05% change) + linmin: converged after 5 iterations. + iteration 29: trace = 1.06642159054965 (8.92835e-06% change) linmin: converged after 2 iterations. - iteration 30: trace = 1.066421557709119 (3.07949e-06% change) + iteration 30: trace = 1.066421557709045 (3.07951e-06% change) linmin: converged after 2 iterations. - iteration 31: trace = 1.066421543618909 (1.32126e-06% change) + iteration 31: trace = 1.066421543618768 (1.32127e-06% change) linmin: converged after 2 iterations. - iteration 32: trace = 1.066421537041107 (6.16811e-07% change) + iteration 32: trace = 1.066421537040984 (6.16809e-07% change) linmin: converged after 2 iterations. - iteration 33: trace = 1.06642153395652 (2.89247e-07% change) + iteration 33: trace = 1.066421533956409 (2.89245e-07% change) linmin: converged after 2 iterations. - iteration 34: trace = 1.066421532546079 (1.32259e-07% change) + iteration 34: trace = 1.066421532545984 (1.32258e-07% change) linmin: converged after 2 iterations. - iteration 35: trace = 1.066421532098712 (4.19503e-08% change) + iteration 35: trace = 1.066421532098628 (4.19493e-08% change) linmin: converged after 2 iterations. - iteration 36: trace = 1.066421531981078 (1.10308e-08% change) + iteration 36: trace = 1.066421531981 (1.10302e-08% change) linmin: converged after 2 iterations. - iteration 37: trace = 1.066421531947887 (3.11231e-09% change) + iteration 37: trace = 1.066421531947815 (3.11181e-09% change) linmin: converged after 4 iterations. - iteration 38: trace = 1.066421531934603 (1.24569e-09% change) - linmin: converged after 2 iterations. - iteration 39: trace = 1.06642153192376 (1.0168e-09% change) - linmin: converged after 2 iterations. - iteration 40: trace = 1.066421531913921 (9.22558e-10% change) - linmin: converged after 7 iterations. - iteration 41: trace = 1.066421531908639 (4.95384e-10% change) + iteration 38: trace = 1.066421531934532 (1.24558e-09% change) + linmin: converged after 3 iterations. + iteration 39: trace = 1.066421531923697 (1.01596e-09% change) + linmin: converged after 6 iterations. + iteration 40: trace = 1.066421531913855 (9.22953e-10% change) linmin: converged after 3 iterations. - iteration 42: trace = 1.06642153190678 (1.74317e-10% change) + iteration 41: trace = 1.066421531908571 (4.95468e-10% change) + linmin: converged after 6 iterations. + iteration 42: trace = 1.066421531906717 (1.7388e-10% change) linmin: converged after 5 iterations. - iteration 43: trace = 1.066421531906209 (5.34695e-11% change) + iteration 43: trace = 1.066421531906148 (5.32821e-11% change) Finished solving for bands 1 to 5 after 43 iterations. freqs:, 24, 0.15, 0.65, 0.5, 1.04403, 0.388899, 0.39006, 0.495493, 0.496211, 0.520859 -elapsed time for k point: 0.32477593421936035 +elapsed time for k point: 8.335243463516235 solve_kpoint (0.2,0.7,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.069785773523572 (0.695776% change) - linmin: converged after 4 iterations. - iteration 2: trace = 1.067527570021082 (0.211312% change) + iteration 1: trace = 1.069785773604965 (0.695776% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.066558947035617 (0.0907764% change) + iteration 2: trace = 1.067527570080581 (0.211312% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.065685964033352 (0.0818839% change) + iteration 3: trace = 1.066558947074816 (0.0907764% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.065178396925658 (0.0476396% change) + iteration 4: trace = 1.065685964052161 (0.0818839% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.064838989612961 (0.031869% change) + iteration 5: trace = 1.065178396938137 (0.0476396% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.064736335041733 (0.00964085% change) + iteration 6: trace = 1.064838989622728 (0.031869% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.064718062396949 (0.00171618% change) + iteration 7: trace = 1.064736335051292 (0.00964085% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.064709443686219 (0.000809486% change) + iteration 8: trace = 1.064718062406794 (0.00171618% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.064705784325724 (0.000343696% change) + iteration 9: trace = 1.064709443696535 (0.000809486% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.064703064037169 (0.000255497% change) + iteration 10: trace = 1.06470578433643 (0.000343696% change) + linmin: converged after 5 iterations. + iteration 11: trace = 1.064703064048174 (0.000255497% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.064701652724537 (0.000132555% change) + iteration 12: trace = 1.064701652735597 (0.000132555% change) linmin: converged after 4 iterations. - iteration 13: trace = 1.064701182180295 (4.41949e-05% change) + iteration 13: trace = 1.064701182191319 (4.4195e-05% change) linmin: converged after 4 iterations. - iteration 14: trace = 1.064700943595669 (2.24086e-05% change) + iteration 14: trace = 1.064700943606627 (2.24086e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.064700802685182 (1.32347e-05% change) + iteration 15: trace = 1.064700802696047 (1.32348e-05% change) linmin: converged after 5 iterations. - iteration 16: trace = 1.064700694070544 (1.02014e-05% change) + iteration 16: trace = 1.064700694081259 (1.02014e-05% change) linmin: converged after 2 iterations. - iteration 17: trace = 1.064700636598651 (5.39794e-06% change) + iteration 17: trace = 1.064700636609229 (5.39795e-06% change) linmin: converged after 4 iterations. - iteration 18: trace = 1.064700617107804 (1.83064e-06% change) + iteration 18: trace = 1.064700617118281 (1.83065e-06% change) linmin: converged after 2 iterations. - iteration 19: trace = 1.064700610383978 (6.31523e-07% change) + iteration 19: trace = 1.064700610394363 (6.31531e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 1.064700607855536 (2.37479e-07% change) + iteration 20: trace = 1.064700607865834 (2.37487e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 1.06470060562632 (2.09375e-07% change) - large trace change predicted (4.79888e-07%) + iteration 21: trace = 1.064700605636452 (2.0939e-07% change) + large trace change predicted (4.79935e-07%) linmin: converged after 2 iterations. - iteration 22: trace = 1.064700600516941 (4.79889e-07% change) - large trace change predicted (1.42404e-06%) - linmin: converged after 3 iterations. - iteration 23: trace = 1.064700585355235 (1.42403e-06% change) - large trace change predicted (2.97931e-06%) + iteration 22: trace = 1.064700600526578 (4.79935e-07% change) + large trace change predicted (1.42418e-06%) linmin: converged after 4 iterations. - iteration 24: trace = 1.064700553634983 (2.97927e-06% change) + iteration 23: trace = 1.064700585363382 (1.42417e-06% change) + large trace change predicted (2.97957e-06%) linmin: converged after 4 iterations. - iteration 25: trace = 1.064700526783395 (2.52198e-06% change) + iteration 24: trace = 1.064700553640431 (2.97952e-06% change) + linmin: converged after 18 iterations. + iteration 25: trace = 1.064700526786951 (2.52216e-06% change) linmin: converged after 2 iterations. - iteration 26: trace = 1.064700508728923 (1.69573e-06% change) + iteration 26: trace = 1.064700508731266 (1.69585e-06% change) linmin: converged after 2 iterations. - iteration 27: trace = 1.06470049007232 (1.75229e-06% change) - linmin: converged after 4 iterations. - iteration 28: trace = 1.06470046670805 (2.19445e-06% change) - linmin: converged after 6 iterations. - iteration 29: trace = 1.064700446692077 (1.87996e-06% change) - linmin: converged after 10 iterations. - iteration 30: trace = 1.064700438159558 (8.01401e-07% change) + iteration 27: trace = 1.064700490073484 (1.7524e-06% change) + linmin: converged after 7 iterations. + iteration 28: trace = 1.064700466708247 (2.19454e-06% change) + linmin: converged after 23 iterations. + iteration 29: trace = 1.06470044669203 (1.87999e-06% change) linmin: converged after 2 iterations. - iteration 31: trace = 1.064700434712811 (3.23729e-07% change) + iteration 30: trace = 1.064700438159573 (8.01395e-07% change) linmin: converged after 2 iterations. - iteration 32: trace = 1.064700432935373 (1.66943e-07% change) - linmin: converged after 3 iterations. - iteration 33: trace = 1.064700431874701 (9.96216e-08% change) - linmin: converged after 18 iterations. - iteration 34: trace = 1.064700431313299 (5.27287e-08% change) + iteration 31: trace = 1.064700434712854 (3.23727e-07% change) + linmin: converged after 2 iterations. + iteration 32: trace = 1.064700432935417 (1.66942e-07% change) + linmin: converged after 2 iterations. + iteration 33: trace = 1.064700431874727 (9.96233e-08% change) + linmin: converged after 2 iterations. + iteration 34: trace = 1.064700431313316 (5.27295e-08% change) linmin: converged after 3 iterations. - iteration 35: trace = 1.064700431122869 (1.78857e-08% change) + iteration 35: trace = 1.064700431122882 (1.78862e-08% change) linmin: converged after 2 iterations. - iteration 36: trace = 1.064700431069187 (5.04198e-09% change) + iteration 36: trace = 1.064700431069202 (5.04181e-09% change) linmin: converged after 2 iterations. - iteration 37: trace = 1.064700431049588 (1.84086e-09% change) + iteration 37: trace = 1.064700431049594 (1.84165e-09% change) linmin: converged after 3 iterations. - iteration 38: trace = 1.064700431037439 (1.141e-09% change) - linmin: converged after 6 iterations. - iteration 39: trace = 1.06470043102659 (1.01902e-09% change) - linmin: converged after 6 iterations. - iteration 40: trace = 1.064700431020412 (5.8019e-10% change) + iteration 38: trace = 1.064700431037441 (1.14146e-09% change) linmin: converged after 5 iterations. - iteration 41: trace = 1.064700431018619 (1.68468e-10% change) + iteration 39: trace = 1.064700431026589 (1.01925e-09% change) linmin: converged after 2 iterations. - iteration 42: trace = 1.06470043101822 (3.74975e-11% change) + iteration 40: trace = 1.064700431020416 (5.79772e-10% change) + linmin: converged after 2 iterations. + iteration 41: trace = 1.064700431018628 (1.67884e-10% change) + linmin: converged after 3 iterations. + iteration 42: trace = 1.064700431018217 (3.86445e-11% change) Finished solving for bands 1 to 5 after 42 iterations. freqs:, 25, 0.2, 0.7, 0.5, 1.07703, 0.392891, 0.394091, 0.490499, 0.490808, 0.523019 -elapsed time for k point: 0.3169381618499756 +elapsed time for k point: 5.80159592628479 solve_kpoint (0.25,0.75,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.071021350258464 (0.625217% change) + iteration 1: trace = 1.071021350256857 (0.625217% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.069008626710125 (0.188102% change) + iteration 2: trace = 1.06900862671002 (0.188102% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.068158244973315 (0.0795803% change) + iteration 3: trace = 1.068158244974187 (0.0795803% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.067197593267827 (0.0899758% change) + iteration 4: trace = 1.067197593269694 (0.0899758% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.066544127994454 (0.0612506% change) + iteration 5: trace = 1.066544127996658 (0.0612506% change) linmin: converged after 5 iterations. - iteration 6: trace = 1.065958659749782 (0.054909% change) + iteration 6: trace = 1.065958659752063 (0.054909% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.065750318742271 (0.0195469% change) + iteration 7: trace = 1.065750318744432 (0.0195469% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.06567551063021 (0.00701954% change) + iteration 8: trace = 1.06567551063221 (0.00701954% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.06561117031351 (0.0060377% change) + iteration 9: trace = 1.065611170315328 (0.0060377% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.065570512594905 (0.00381551% change) + iteration 10: trace = 1.065570512596607 (0.00381551% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.065544557364038 (0.00243584% change) + iteration 11: trace = 1.065544557365696 (0.00243584% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.065536856808036 (0.00072269% change) + iteration 12: trace = 1.065536856809688 (0.00072269% change) linmin: converged after 4 iterations. - iteration 13: trace = 1.065534821686211 (0.000190995% change) + iteration 13: trace = 1.065534821687861 (0.000190995% change) linmin: converged after 4 iterations. - iteration 14: trace = 1.065533865888116 (8.97013e-05% change) + iteration 14: trace = 1.065533865889772 (8.97013e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.065533310008211 (5.21692e-05% change) - linmin: converged after 19 iterations. - iteration 16: trace = 1.065532898641035 (3.86067e-05% change) + iteration 15: trace = 1.065533310009858 (5.21692e-05% change) + linmin: converged after 3 iterations. + iteration 16: trace = 1.065532898642685 (3.86067e-05% change) linmin: converged after 4 iterations. - iteration 17: trace = 1.065532683274763 (2.02121e-05% change) + iteration 17: trace = 1.065532683276369 (2.02121e-05% change) linmin: converged after 2 iterations. - iteration 18: trace = 1.06553256279527 (1.1307e-05% change) + iteration 18: trace = 1.065532562796837 (1.1307e-05% change) linmin: converged after 4 iterations. - iteration 19: trace = 1.065532411949504 (1.41568e-05% change) + iteration 19: trace = 1.065532411951178 (1.41568e-05% change) large trace change predicted (2.83328e-05%) linmin: converged after 5 iterations. - iteration 20: trace = 1.065532110049109 (2.83333e-05% change) - linmin: converged after 5 iterations. - iteration 21: trace = 1.065531537830224 (5.37027e-05% change) + iteration 20: trace = 1.065532110051103 (2.83333e-05% change) linmin: converged after 5 iterations. - iteration 22: trace = 1.065530957301766 (5.44825e-05% change) + iteration 21: trace = 1.065531537832729 (5.37026e-05% change) linmin: converged after 6 iterations. - iteration 23: trace = 1.065530503251994 (4.26125e-05% change) + iteration 22: trace = 1.06553095730435 (5.44825e-05% change) + linmin: converged after 5 iterations. + iteration 23: trace = 1.065530503254396 (4.26126e-05% change) linmin: converged after 5 iterations. - iteration 24: trace = 1.065529848639519 (6.14354e-05% change) + iteration 24: trace = 1.06552984864104 (6.14355e-05% change) large trace change predicted (0.000173392%) linmin: converged after 4 iterations. - iteration 25: trace = 1.065528002345301 (0.000173275% change) - large trace change predicted (0.000909713%) + iteration 25: trace = 1.065528002343178 (0.000173275% change) + large trace change predicted (0.000909711%) linmin: converged after 4 iterations. - iteration 26: trace = 1.065518574708514 (0.000884789% change) - large trace change predicted (0.00393934%) + iteration 26: trace = 1.065518574731398 (0.000884787% change) + large trace change predicted (0.00393925%) linmin: converged after 7 iterations. - iteration 27: trace = 1.065486645435641 (0.00299664% change) - linmin: converged after 5 iterations. - iteration 28: trace = 1.065452553120126 (0.00319975% change) + iteration 27: trace = 1.065486645935353 (0.00299659% change) + linmin: converged after 9 iterations. + iteration 28: trace = 1.065452554316755 (0.00319968% change) linmin: converged after 6 iterations. - iteration 29: trace = 1.065430692674114 (0.00205177% change) + iteration 29: trace = 1.065430694066201 (0.00205175% change) linmin: converged after 4 iterations. - iteration 30: trace = 1.065419519797684 (0.00104868% change) + iteration 30: trace = 1.065419520878208 (0.00104871% change) linmin: converged after 4 iterations. - iteration 31: trace = 1.065412511388109 (0.00065781% change) - linmin: converged after 5 iterations. - iteration 32: trace = 1.065407624769086 (0.000458661% change) - linmin: converged after 9 iterations. - iteration 33: trace = 1.065405106225756 (0.000236393% change) + iteration 31: trace = 1.065412511944419 (0.000657859% change) linmin: converged after 5 iterations. - iteration 34: trace = 1.0654040172277 (0.000102215% change) - linmin: converged after 4 iterations. - iteration 35: trace = 1.065403611178203 (3.81123e-05% change) + iteration 32: trace = 1.06540762492902 (0.000458698% change) linmin: converged after 4 iterations. - iteration 36: trace = 1.065403441814578 (1.58967e-05% change) + iteration 33: trace = 1.065405106257257 (0.000236405% change) linmin: converged after 3 iterations. - iteration 37: trace = 1.065403323919896 (1.10657e-05% change) - linmin: converged after 4 iterations. - iteration 38: trace = 1.065403209105764 (1.07766e-05% change) + iteration 34: trace = 1.065404017240623 (0.000102216% change) linmin: converged after 3 iterations. - iteration 39: trace = 1.065403107356248 (9.55033e-06% change) + iteration 35: trace = 1.065403611191832 (3.81122e-05% change) linmin: converged after 3 iterations. - iteration 40: trace = 1.065403054378212 (4.97258e-06% change) + iteration 36: trace = 1.065403441828811 (1.58966e-05% change) + linmin: converged after 3 iterations. + iteration 37: trace = 1.065403323932342 (1.10659e-05% change) + linmin: converged after 5 iterations. + iteration 38: trace = 1.065403209115777 (1.07768e-05% change) + linmin: converged after 3 iterations. + iteration 39: trace = 1.065403107365718 (9.55038e-06% change) + linmin: converged after 3 iterations. + iteration 40: trace = 1.065403054387964 (4.97255e-06% change) + linmin: converged after 5 iterations. + iteration 41: trace = 1.06540303601522 (1.72449e-06% change) + linmin: converged after 3 iterations. + iteration 42: trace = 1.065403029075787 (6.51344e-07% change) + linmin: converged after 3 iterations. + iteration 43: trace = 1.065403024644487 (4.15927e-07% change) + linmin: converged after 6 iterations. + iteration 44: trace = 1.065403021192306 (3.24026e-07% change) linmin: converged after 2 iterations. - iteration 41: trace = 1.065403036005433 (1.72449e-06% change) + iteration 45: trace = 1.065403018976769 (2.07953e-07% change) linmin: converged after 2 iterations. - iteration 42: trace = 1.065403029066158 (6.51329e-07% change) - linmin: converged after 10 iterations. - iteration 43: trace = 1.065403024635121 (4.15902e-07% change) - linmin: converged after 6 iterations. - iteration 44: trace = 1.065403021183181 (3.24003e-07% change) + iteration 46: trace = 1.065403018006529 (9.10678e-08% change) linmin: converged after 2 iterations. - iteration 45: trace = 1.065403018967786 (2.0794e-07% change) + iteration 47: trace = 1.065403017544304 (4.3385e-08% change) + linmin: converged after 4 iterations. + iteration 48: trace = 1.06540301707721 (4.3842e-08% change) + large trace change predicted (8.98853e-08%) linmin: converged after 2 iterations. - iteration 46: trace = 1.06540301799757 (9.10656e-08% change) + iteration 49: trace = 1.06540301611957 (8.98853e-08% change) + large trace change predicted (2.34697e-07%) linmin: converged after 2 iterations. - iteration 47: trace = 1.065403017535375 (4.33822e-08% change) - linmin: converged after 3 iterations. - iteration 48: trace = 1.065403017068308 (4.38395e-08% change) - large trace change predicted (8.98767e-08%) - linmin: converged after 3 iterations. - iteration 49: trace = 1.065403016110758 (8.98767e-08% change) - large trace change predicted (2.34674e-07%) + iteration 50: trace = 1.065403013619096 (2.34697e-07% change) + large trace change predicted (5.60932e-07%) + linmin: converged after 12 iterations. + iteration 51: trace = 1.065403007642869 (5.60936e-07% change) + linmin: converged after 18 iterations. + iteration 52: trace = 1.065402998323143 (8.74761e-07% change) + linmin: converged after 4 iterations. + iteration 53: trace = 1.065402986266674 (1.13163e-06% change) + linmin: converged after 4 iterations. + iteration 54: trace = 1.065402969177869 (1.60398e-06% change) + linmin: converged after 5 iterations. + iteration 55: trace = 1.065402943673377 (2.39388e-06% change) + linmin: converged after 5 iterations. + iteration 56: trace = 1.065402909801003 (3.1793e-06% change) + linmin: converged after 5 iterations. + iteration 57: trace = 1.065402880544193 (2.74608e-06% change) linmin: converged after 3 iterations. - iteration 50: trace = 1.065403013610528 (2.34675e-07% change) - large trace change predicted (5.60902e-07%) - linmin: converged after 6 iterations. - iteration 51: trace = 1.065403007634617 (5.60906e-07% change) - linmin: converged after 6 iterations. - iteration 52: trace = 1.065402998314768 (8.74772e-07% change) - linmin: converged after 7 iterations. - iteration 53: trace = 1.065402986257841 (1.13168e-06% change) + iteration 58: trace = 1.065402867305791 (1.24257e-06% change) linmin: converged after 4 iterations. - iteration 54: trace = 1.065402969168857 (1.60399e-06% change) + iteration 59: trace = 1.065402862588597 (4.42762e-07% change) linmin: converged after 4 iterations. - iteration 55: trace = 1.065402943665572 (2.39377e-06% change) + iteration 60: trace = 1.065402860542621 (1.92038e-07% change) + linmin: converged after 4 iterations. + iteration 61: trace = 1.065402859235889 (1.22651e-07% change) linmin: converged after 3 iterations. - iteration 56: trace = 1.065402909795887 (3.17905e-06% change) - linmin: converged after 6 iterations. - iteration 57: trace = 1.065402880541239 (2.74588e-06% change) - linmin: converged after 6 iterations. - iteration 58: trace = 1.065402867303766 (1.24249e-06% change) + iteration 62: trace = 1.065402858140635 (1.02802e-07% change) + linmin: converged after 4 iterations. + iteration 63: trace = 1.065402857385874 (7.08428e-08% change) + linmin: converged after 4 iterations. + iteration 64: trace = 1.06540285703715 (3.27316e-08% change) linmin: converged after 2 iterations. - iteration 59: trace = 1.065402862586899 (4.42731e-07% change) - linmin: converged after 7 iterations. - iteration 60: trace = 1.065402860541348 (1.91998e-07% change) - linmin: converged after 3 iterations. - iteration 61: trace = 1.065402859235046 (1.22611e-07% change) - linmin: converged after 5 iterations. - iteration 62: trace = 1.065402858140186 (1.02765e-07% change) + iteration 65: trace = 1.065402856879938 (1.47562e-08% change) linmin: converged after 2 iterations. - iteration 63: trace = 1.065402857385623 (7.08243e-08% change) - linmin: converged after 16 iterations. - iteration 64: trace = 1.065402857036981 (3.27239e-08% change) - linmin: converged after 16 iterations. - iteration 65: trace = 1.065402856879801 (1.47532e-08% change) + iteration 66: trace = 1.065402856783457 (9.05579e-09% change) linmin: converged after 2 iterations. - iteration 66: trace = 1.06540285678336 (9.05199e-09% change) - linmin: converged after 4 iterations. - iteration 67: trace = 1.065402856698797 (7.93723e-09% change) + iteration 67: trace = 1.065402856698865 (7.9399e-09% change) linmin: converged after 2 iterations. - iteration 68: trace = 1.065402856628575 (6.59115e-09% change) + iteration 68: trace = 1.065402856628627 (6.59263e-09% change) linmin: converged after 6 iterations. - iteration 69: trace = 1.06540285659135 (3.49397e-09% change) + iteration 69: trace = 1.065402856591383 (3.49579e-09% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 70: trace = 1.065402856578422 (1.21338e-09% change) - linmin: converged after 4 iterations. - iteration 71: trace = 1.065402856572637 (5.43064e-10% change) - linmin: converged after 4 iterations. - iteration 72: trace = 1.065402856570892 (1.6373e-10% change) + iteration 70: trace = 1.06540285657846 (1.21295e-09% change) + linmin: converged after 2 iterations. + iteration 71: trace = 1.065402856572683 (5.42313e-10% change) linmin: converged after 4 iterations. - iteration 73: trace = 1.06540285657011 (7.3445e-11% change) + iteration 72: trace = 1.065402856570917 (1.65731e-10% change) + linmin: converged after 2 iterations. + iteration 73: trace = 1.065402856570141 (7.28406e-11% change) Finished solving for bands 1 to 5 after 73 iterations. freqs:, 26, 0.25, 0.75, 0.5, 1.11803, 0.394551, 0.395772, 0.487945, 0.488132, 0.526056 -elapsed time for k point: 0.5468101501464844 +elapsed time for k point: 7.091893434524536 solve_kpoint (0.275,0.75,0.475): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.065652985933632 (0.504169% change) + iteration 1: trace = 1.06565298387963 (0.504169% change) linmin: converged after 5 iterations. - iteration 2: trace = 1.063445114035257 (0.2074% change) + iteration 2: trace = 1.063445111979978 (0.2074% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.062314063993459 (0.106414% change) + iteration 3: trace = 1.062314062055384 (0.106414% change) linmin: converged after 5 iterations. - iteration 4: trace = 1.060800077804152 (0.142619% change) + iteration 4: trace = 1.060800076256362 (0.142619% change) linmin: converged after 5 iterations. - iteration 5: trace = 1.059864884740296 (0.0881981% change) + iteration 5: trace = 1.059864883583945 (0.0881981% change) linmin: converged after 5 iterations. - iteration 6: trace = 1.058934077286103 (0.0878618% change) + iteration 6: trace = 1.058934076593912 (0.0878618% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.058590167245134 (0.0324823% change) + iteration 7: trace = 1.058590166729623 (0.0324823% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.058340293496419 (0.0236072% change) + iteration 8: trace = 1.058340293109642 (0.0236072% change) linmin: converged after 5 iterations. - iteration 9: trace = 1.058044369857015 (0.027965% change) + iteration 9: trace = 1.058044369605698 (0.027965% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.057844196440771 (0.018921% change) + iteration 10: trace = 1.057844196272982 (0.018921% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.057733299013849 (0.0104839% change) + iteration 11: trace = 1.057733298897283 (0.0104839% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.057686886075716 (0.00438806% change) + iteration 12: trace = 1.057686885986062 (0.00438806% change) linmin: converged after 4 iterations. - iteration 13: trace = 1.05764371827619 (0.00408142% change) + iteration 13: trace = 1.05764371821719 (0.00408142% change) linmin: converged after 4 iterations. - iteration 14: trace = 1.057601094505351 (0.00403015% change) + iteration 14: trace = 1.057601094475249 (0.00403015% change) linmin: converged after 4 iterations. - iteration 15: trace = 1.057574169313476 (0.00254591% change) + iteration 15: trace = 1.057574169298974 (0.0025459% change) linmin: converged after 4 iterations. - iteration 16: trace = 1.057560843559645 (0.00126004% change) + iteration 16: trace = 1.057560843552251 (0.00126004% change) linmin: converged after 4 iterations. - iteration 17: trace = 1.057554897778592 (0.000562218% change) + iteration 17: trace = 1.057554897774382 (0.000562218% change) linmin: converged after 4 iterations. - iteration 18: trace = 1.057550493139453 (0.000416494% change) - linmin: converged after 5 iterations. - iteration 19: trace = 1.057547622004361 (0.00027149% change) + iteration 18: trace = 1.057550493137504 (0.000416493% change) linmin: converged after 5 iterations. - iteration 20: trace = 1.05754621327995 (0.000133207% change) + iteration 19: trace = 1.057547622003613 (0.000271489% change) linmin: converged after 4 iterations. - iteration 21: trace = 1.057545647266108 (5.35214e-05% change) - linmin: converged after 5 iterations. - iteration 22: trace = 1.057545445060952 (1.91202e-05% change) - linmin: converged after 17 iterations. - iteration 23: trace = 1.057545346459636 (9.3236e-06% change) + iteration 20: trace = 1.057546213279662 (0.000133207% change) + linmin: converged after 4 iterations. + iteration 21: trace = 1.057545647265979 (5.35214e-05% change) + linmin: converged after 6 iterations. + iteration 22: trace = 1.057545445060888 (1.91202e-05% change) + linmin: converged after 6 iterations. + iteration 23: trace = 1.057545346459599 (9.3236e-06% change) + linmin: converged after 22 iterations. + iteration 24: trace = 1.057545294682111 (4.89601e-06% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.057545294682121 (4.89601e-06% change) + iteration 25: trace = 1.057545271741628 (2.16922e-06% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.057545271741636 (2.16922e-06% change) + iteration 26: trace = 1.05754526291091 (8.3502e-07% change) linmin: converged after 2 iterations. - iteration 26: trace = 1.057545262910935 (8.35019e-07% change) + iteration 27: trace = 1.057545260634118 (2.1529e-07% change) linmin: converged after 2 iterations. - iteration 27: trace = 1.057545260634137 (2.15291e-07% change) + iteration 28: trace = 1.057545259833977 (7.56602e-08% change) linmin: converged after 2 iterations. - iteration 28: trace = 1.057545259833991 (7.56607e-08% change) - linmin: converged after 3 iterations. - iteration 29: trace = 1.057545259398532 (4.11764e-08% change) + iteration 29: trace = 1.057545259398516 (4.11766e-08% change) + linmin: converged after 4 iterations. + iteration 30: trace = 1.057545259108179 (2.74538e-08% change) linmin: converged after 3 iterations. - iteration 30: trace = 1.057545259108186 (2.74547e-08% change) - linmin: converged after 10 iterations. - iteration 31: trace = 1.057545258933647 (1.65041e-08% change) - linmin: converged after 2 iterations. - iteration 32: trace = 1.057545258873734 (5.66527e-09% change) - linmin: converged after 6 iterations. - iteration 33: trace = 1.057545258854835 (1.78709e-09% change) - linmin: converged after 5 iterations. - iteration 34: trace = 1.057545258846099 (8.26118e-10% change) - linmin: converged after 5 iterations. - iteration 35: trace = 1.057545258839641 (6.10633e-10% change) + iteration 31: trace = 1.057545258933642 (1.6504e-08% change) + linmin: converged after 9 iterations. + iteration 32: trace = 1.057545258873732 (5.66495e-09% change) linmin: converged after 2 iterations. - iteration 36: trace = 1.057545258833264 (6.02949e-10% change) + iteration 33: trace = 1.05754525885484 (1.78642e-09% change) + linmin: converged after 3 iterations. + iteration 34: trace = 1.057545258846103 (8.26139e-10% change) + linmin: converged after 3 iterations. + iteration 35: trace = 1.057545258839642 (6.1099e-10% change) linmin: converged after 3 iterations. - iteration 37: trace = 1.057545258828682 (4.3332e-10% change) + iteration 36: trace = 1.057545258833266 (6.02886e-10% change) linmin: converged after 4 iterations. - iteration 38: trace = 1.057545258826098 (2.44333e-10% change) + iteration 37: trace = 1.057545258828682 (4.33446e-10% change) linmin: converged after 3 iterations. - iteration 39: trace = 1.057545258824423 (1.58354e-10% change) - linmin: converged after 5 iterations. - iteration 40: trace = 1.057545258822975 (1.36937e-10% change) - linmin: converged after 5 iterations. - iteration 41: trace = 1.057545258821918 (9.9984e-11% change) -Finished solving for bands 1 to 5 after 41 iterations. + iteration 38: trace = 1.057545258826096 (2.44543e-10% change) + linmin: converged after 3 iterations. + iteration 39: trace = 1.057545258824421 (1.58396e-10% change) + linmin: converged after 8 iterations. + iteration 40: trace = 1.057545258822975 (1.36685e-10% change) + linmin: converged after 3 iterations. + iteration 41: trace = 1.057545258821915 (1.00278e-10% change) + linmin: converged after 3 iterations. + iteration 42: trace = 1.057545258821418 (4.69266e-11% change) +Finished solving for bands 1 to 5 after 42 iterations. freqs:, 27, 0.275, 0.75, 0.475, 1.09772, 0.391745, 0.39651, 0.484446, 0.491809, 0.5199 -elapsed time for k point: 0.3097963333129883 +elapsed time for k point: 6.674334764480591 solve_kpoint (0.3,0.75,0.45): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.051264383683378 (0.453576% change) + iteration 1: trace = 1.051264386852736 (0.453577% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.049735266104058 (0.145561% change) + iteration 2: trace = 1.049735266940322 (0.145561% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.049264550828425 (0.0448514% change) + iteration 3: trace = 1.049264550979265 (0.0448515% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.048963507881569 (0.028695% change) + iteration 4: trace = 1.048963507822298 (0.028695% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.048842772275293 (0.0115107% change) + iteration 5: trace = 1.048842772219851 (0.0115107% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.04877245532582 (0.00670447% change) + iteration 6: trace = 1.048772455330029 (0.00670446% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.048748914208286 (0.00224466% change) + iteration 7: trace = 1.048748914239812 (0.00224466% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.048744582044645 (0.00041308% change) + iteration 8: trace = 1.048744582091036 (0.000413079% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.048741973643088 (0.000248717% change) + iteration 9: trace = 1.04874197370127 (0.000248716% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.048740250629304 (0.000164294% change) + iteration 10: trace = 1.048740250692948 (0.000164293% change) linmin: converged after 5 iterations. - iteration 11: trace = 1.048738772936668 (0.000140902% change) - linmin: converged after 6 iterations. - iteration 12: trace = 1.048738138350181 (6.05095e-05% change) + iteration 11: trace = 1.048738772995077 (0.000140902% change) + linmin: converged after 5 iterations. + iteration 12: trace = 1.04873813839741 (6.05106e-05% change) linmin: converged after 2 iterations. - iteration 13: trace = 1.048737951017005 (1.78627e-05% change) + iteration 13: trace = 1.048737951057088 (1.78634e-05% change) linmin: converged after 2 iterations. - iteration 14: trace = 1.048737879513113 (6.81809e-06% change) + iteration 14: trace = 1.048737879547413 (6.81864e-06% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.048737847274543 (3.07404e-06% change) + iteration 15: trace = 1.04873784730365 (3.07453e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 1.048737823439024 (2.27278e-06% change) + iteration 16: trace = 1.048737823461937 (2.27337e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 1.048737805840767 (1.67804e-06% change) + iteration 17: trace = 1.048737805857728 (1.67861e-06% change) linmin: converged after 2 iterations. - iteration 18: trace = 1.048737790464287 (1.46619e-06% change) - linmin: converged after 3 iterations. - iteration 19: trace = 1.048737774171443 (1.55357e-06% change) - linmin: converged after 3 iterations. - iteration 20: trace = 1.048737760565606 (1.29735e-06% change) + iteration 18: trace = 1.048737790475256 (1.46676e-06% change) + linmin: converged after 9 iterations. + iteration 19: trace = 1.048737774176587 (1.55412e-06% change) + linmin: converged after 4 iterations. + iteration 20: trace = 1.048737760567198 (1.29769e-06% change) linmin: converged after 6 iterations. - iteration 21: trace = 1.048737751887204 (8.27509e-07% change) + iteration 21: trace = 1.048737751887526 (8.2763e-07% change) linmin: converged after 4 iterations. - iteration 22: trace = 1.048737748310937 (3.41007e-07% change) - linmin: converged after 20 iterations. - iteration 23: trace = 1.048737746988563 (1.26092e-07% change) + iteration 22: trace = 1.048737748311013 (3.4103e-07% change) + linmin: converged after 4 iterations. + iteration 23: trace = 1.048737746988579 (1.26098e-07% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.048737746414585 (5.47304e-08% change) + iteration 24: trace = 1.048737746414591 (5.47313e-08% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.048737746162664 (2.40214e-08% change) + iteration 25: trace = 1.048737746162667 (2.40217e-08% change) linmin: converged after 3 iterations. - iteration 26: trace = 1.048737746020625 (1.35438e-08% change) + iteration 26: trace = 1.048737746020625 (1.35441e-08% change) + linmin: converged after 4 iterations. + iteration 27: trace = 1.048737745965863 (5.2217e-09% change) linmin: converged after 4 iterations. - iteration 27: trace = 1.048737745965862 (5.22177e-09% change) + iteration 28: trace = 1.048737745951456 (1.37376e-09% change) + linmin: converged after 4 iterations. + iteration 29: trace = 1.048737745947919 (3.37258e-10% change) linmin: converged after 2 iterations. - iteration 28: trace = 1.048737745951455 (1.37378e-09% change) - linmin: converged after 3 iterations. - iteration 29: trace = 1.048737745947921 (3.37004e-10% change) - linmin: converged after 7 iterations. - iteration 30: trace = 1.048737745947218 (6.699e-11% change) + iteration 30: trace = 1.048737745947215 (6.70747e-11% change) Finished solving for bands 1 to 5 after 30 iterations. freqs:, 28, 0.3, 0.75, 0.45, 1.08167, 0.387217, 0.396766, 0.481876, 0.494898, 0.514052 -elapsed time for k point: 0.22809815406799316 +elapsed time for k point: 5.2110278606414795 solve_kpoint (0.325,0.75,0.425): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.043730320367081 (0.402906% change) + iteration 1: trace = 1.043730320366995 (0.402906% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.042615065363824 (0.10691% change) + iteration 2: trace = 1.042615065363743 (0.10691% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.042310395155789 (0.029226% change) + iteration 3: trace = 1.042310395155701 (0.029226% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.042172278533035 (0.0132519% change) + iteration 4: trace = 1.042172278532945 (0.0132519% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.042115497545414 (0.00544848% change) + iteration 5: trace = 1.042115497545319 (0.00544848% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.042085473330498 (0.00288112% change) + iteration 6: trace = 1.042085473330403 (0.00288112% change) linmin: converged after 4 iterations. - iteration 7: trace = 1.042070524368647 (0.00143453% change) + iteration 7: trace = 1.042070524368565 (0.00143453% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.042066548612427 (0.000381525% change) + iteration 8: trace = 1.042066548612347 (0.000381525% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.042062887047469 (0.000351376% change) - linmin: converged after 5 iterations. - iteration 10: trace = 1.042059736967667 (0.000302293% change) + iteration 9: trace = 1.0420628870474 (0.000351376% change) + linmin: converged after 6 iterations. + iteration 10: trace = 1.042059736967608 (0.000302293% change) linmin: converged after 4 iterations. - iteration 11: trace = 1.042056939339079 (0.000268471% change) - linmin: converged after 5 iterations. - iteration 12: trace = 1.042055775662522 (0.000111671% change) + iteration 11: trace = 1.042056939339037 (0.000268471% change) linmin: converged after 4 iterations. - iteration 13: trace = 1.042055457699181 (3.05131e-05% change) + iteration 12: trace = 1.042055775662489 (0.000111671% change) + linmin: converged after 4 iterations. + iteration 13: trace = 1.042055457699151 (3.05131e-05% change) linmin: converged after 2 iterations. - iteration 14: trace = 1.042055355980347 (9.76137e-06% change) + iteration 14: trace = 1.042055355980323 (9.76136e-06% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.042055322293896 (3.23269e-06% change) + iteration 15: trace = 1.04205532229387 (3.23269e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 1.042055302547851 (1.89491e-06% change) + iteration 16: trace = 1.042055302547835 (1.89491e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 1.042055285398364 (1.64574e-06% change) + iteration 17: trace = 1.042055285398348 (1.64574e-06% change) linmin: converged after 2 iterations. - iteration 18: trace = 1.042055265630034 (1.89705e-06% change) + iteration 18: trace = 1.042055265630022 (1.89705e-06% change) linmin: converged after 2 iterations. - iteration 19: trace = 1.042055241138578 (2.3503e-06% change) + iteration 19: trace = 1.042055241138575 (2.3503e-06% change) linmin: converged after 4 iterations. iteration 20: trace = 1.042055220583107 (1.97259e-06% change) + linmin: converged after 4 iterations. + iteration 21: trace = 1.042055207018135 (1.30175e-06% change) linmin: converged after 6 iterations. - iteration 21: trace = 1.042055207018134 (1.30175e-06% change) - linmin: converged after 22 iterations. - iteration 22: trace = 1.042055201090032 (5.68886e-07% change) - linmin: converged after 30 iterations. - iteration 23: trace = 1.042055199094496 (1.915e-07% change) + iteration 22: trace = 1.042055201090035 (5.68885e-07% change) + linmin: converged after 4 iterations. + iteration 23: trace = 1.042055199094494 (1.91501e-07% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.042055198377252 (6.88297e-08% change) + iteration 24: trace = 1.04205519837725 (6.88297e-08% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.042055198125169 (2.4191e-08% change) - linmin: converged after 3 iterations. - iteration 26: trace = 1.042055197991546 (1.2823e-08% change) + iteration 25: trace = 1.042055198125168 (2.41908e-08% change) linmin: converged after 2 iterations. - iteration 27: trace = 1.042055197924895 (6.39612e-09% change) + iteration 26: trace = 1.042055197991545 (1.2823e-08% change) linmin: converged after 2 iterations. - iteration 28: trace = 1.042055197900922 (2.30053e-09% change) + iteration 27: trace = 1.042055197924896 (6.39597e-09% change) linmin: converged after 2 iterations. - iteration 29: trace = 1.042055197891546 (8.99766e-10% change) - linmin: converged after 4 iterations. - iteration 30: trace = 1.042055197887333 (4.04304e-10% change) - linmin: converged after 5 iterations. - iteration 31: trace = 1.042055197884501 (2.71745e-10% change) - linmin: converged after 4 iterations. - iteration 32: trace = 1.042055197882747 (1.68378e-10% change) + iteration 28: trace = 1.042055197900918 (2.30098e-09% change) + linmin: converged after 2 iterations. + iteration 29: trace = 1.042055197891543 (8.99723e-10% change) + linmin: converged after 3 iterations. + iteration 30: trace = 1.042055197887333 (4.03963e-10% change) linmin: converged after 3 iterations. - iteration 33: trace = 1.04205519788213 (5.92372e-11% change) + iteration 31: trace = 1.042055197884503 (2.71553e-10% change) + linmin: converged after 3 iterations. + iteration 32: trace = 1.042055197882747 (1.68528e-10% change) + linmin: converged after 5 iterations. + iteration 33: trace = 1.042055197882128 (5.94716e-11% change) Finished solving for bands 1 to 5 after 33 iterations. freqs:, 29, 0.325, 0.75, 0.425, 1.07005, 0.383285, 0.396393, 0.480245, 0.4979, 0.509391 -elapsed time for k point: 0.2502100467681885 +elapsed time for k point: 4.176355838775635 solve_kpoint (0.35,0.75,0.4): Solving for bands 1 to 5... linmin: converged after 5 iterations. - iteration 1: trace = 1.04058396714268 (0.367529% change) + iteration 1: trace = 1.040583967142558 (0.367529% change) linmin: converged after 4 iterations. - iteration 2: trace = 1.039722865444636 (0.082786% change) + iteration 2: trace = 1.039722865444511 (0.082786% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.039501656240234 (0.021278% change) + iteration 3: trace = 1.039501656240105 (0.021278% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.039430647296821 (0.00683129% change) + iteration 4: trace = 1.039430647296697 (0.00683129% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.039402550983722 (0.00270308% change) - linmin: converged after 6 iterations. - iteration 6: trace = 1.039389236782874 (0.00128096% change) - linmin: converged after 4 iterations. - iteration 7: trace = 1.039377840080391 (0.00109649% change) + iteration 5: trace = 1.039402550983601 (0.00270308% change) + linmin: converged after 5 iterations. + iteration 6: trace = 1.039389236782759 (0.00128096% change) linmin: converged after 4 iterations. - iteration 8: trace = 1.03937250860792 (0.00051295% change) + iteration 7: trace = 1.03937784008029 (0.00109649% change) linmin: converged after 4 iterations. - iteration 9: trace = 1.039365669584158 (0.000657998% change) + iteration 8: trace = 1.039372508607829 (0.00051295% change) linmin: converged after 4 iterations. - iteration 10: trace = 1.039358797682225 (0.000661165% change) + iteration 9: trace = 1.039365669584078 (0.000657998% change) + linmin: converged after 6 iterations. + iteration 10: trace = 1.039358797682165 (0.000661165% change) + linmin: converged after 6 iterations. + iteration 11: trace = 1.039351522033681 (0.000700016% change) linmin: converged after 5 iterations. - iteration 11: trace = 1.039351522033718 (0.000700016% change) - linmin: converged after 11 iterations. - iteration 12: trace = 1.039347743030296 (0.000363593% change) - linmin: converged after 4 iterations. - iteration 13: trace = 1.039346603568471 (0.000109632% change) + iteration 12: trace = 1.039347743030266 (0.000363593% change) + linmin: converged after 5 iterations. + iteration 13: trace = 1.039346603568448 (0.000109632% change) linmin: converged after 4 iterations. - iteration 14: trace = 1.039346252827014 (3.37463e-05% change) + iteration 14: trace = 1.039346252826993 (3.37463e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 1.03934615166332 (9.7334e-06% change) + iteration 15: trace = 1.039346151663298 (9.7334e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 1.039346101166363 (4.85853e-06% change) + iteration 16: trace = 1.039346101166342 (4.85853e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 1.039346056762976 (4.27224e-06% change) - linmin: converged after 4 iterations. - iteration 18: trace = 1.039346002477123 (5.22308e-06% change) - linmin: converged after 7 iterations. - iteration 19: trace = 1.039345931774672 (6.80259e-06% change) + iteration 17: trace = 1.039346056762957 (4.27224e-06% change) + linmin: converged after 22 iterations. + iteration 18: trace = 1.039346002477106 (5.22308e-06% change) + linmin: converged after 5 iterations. + iteration 19: trace = 1.039345931774669 (6.80259e-06% change) linmin: converged after 2 iterations. - iteration 20: trace = 1.039345863606865 (6.55872e-06% change) - linmin: converged after 9 iterations. - iteration 21: trace = 1.039345797360598 (6.37384e-06% change) + iteration 20: trace = 1.039345863606866 (6.55872e-06% change) linmin: converged after 3 iterations. - iteration 22: trace = 1.039345749422771 (4.61231e-06% change) - linmin: converged after 12 iterations. - iteration 23: trace = 1.03934572407996 (2.43834e-06% change) + iteration 21: trace = 1.039345797360606 (6.37384e-06% change) + linmin: converged after 26 iterations. + iteration 22: trace = 1.039345749422766 (4.61231e-06% change) + linmin: converged after 21 iterations. + iteration 23: trace = 1.039345724079955 (2.43834e-06% change) linmin: converged after 4 iterations. - iteration 24: trace = 1.039345709972816 (1.35731e-06% change) + iteration 24: trace = 1.039345709972817 (1.35731e-06% change) linmin: converged after 4 iterations. - iteration 25: trace = 1.039345701605023 (8.05102e-07% change) + iteration 25: trace = 1.039345701605026 (8.05102e-07% change) linmin: converged after 2 iterations. - iteration 26: trace = 1.039345695151118 (6.20958e-07% change) + iteration 26: trace = 1.039345695151121 (6.20958e-07% change) linmin: converged after 2 iterations. - iteration 27: trace = 1.039345691963402 (3.06704e-07% change) + iteration 27: trace = 1.039345691963401 (3.06704e-07% change) linmin: converged after 2 iterations. - iteration 28: trace = 1.039345690769051 (1.14914e-07% change) + iteration 28: trace = 1.039345690769053 (1.14913e-07% change) linmin: converged after 2 iterations. - iteration 29: trace = 1.039345690283837 (4.66846e-08% change) + iteration 29: trace = 1.039345690283833 (4.66852e-08% change) linmin: converged after 2 iterations. - iteration 30: trace = 1.039345690103328 (1.73676e-08% change) + iteration 30: trace = 1.039345690103322 (1.73677e-08% change) linmin: converged after 2 iterations. - iteration 31: trace = 1.039345690033776 (6.69189e-09% change) - linmin: converged after 3 iterations. - iteration 32: trace = 1.039345690011566 (2.13694e-09% change) + iteration 31: trace = 1.039345690033778 (6.69117e-09% change) linmin: converged after 3 iterations. - iteration 33: trace = 1.039345690005518 (5.81888e-10% change) + iteration 32: trace = 1.03934569001156 (2.13769e-09% change) + linmin: converged after 2 iterations. + iteration 33: trace = 1.039345690005518 (5.81375e-10% change) linmin: converged after 3 iterations. - iteration 34: trace = 1.039345690002446 (2.95569e-10% change) + iteration 34: trace = 1.039345690002444 (2.95762e-10% change) linmin: converged after 4 iterations. - iteration 35: trace = 1.039345689999084 (3.23449e-10% change) - linmin: converged after 8 iterations. - iteration 36: trace = 1.039345689993936 (4.95322e-10% change) + iteration 35: trace = 1.039345689999081 (3.23535e-10% change) linmin: converged after 3 iterations. - iteration 37: trace = 1.039345689988247 (5.47428e-10% change) - linmin: converged after 7 iterations. - iteration 38: trace = 1.039345689985423 (2.71727e-10% change) + iteration 36: trace = 1.039345689993936 (4.95044e-10% change) linmin: converged after 2 iterations. - iteration 39: trace = 1.039345689984556 (8.33405e-11% change) + iteration 37: trace = 1.039345689988246 (5.47407e-10% change) + linmin: converged after 13 iterations. + iteration 38: trace = 1.03934568998542 (2.71941e-10% change) + linmin: converged after 5 iterations. + iteration 39: trace = 1.039345689984554 (8.33191e-11% change) Finished solving for bands 1 to 5 after 39 iterations. freqs:, 30, 0.35, 0.75, 0.4, 1.06301, 0.380687, 0.395955, 0.479389, 0.501411, 0.506376 -elapsed time for k point: 0.29488158226013184 +elapsed time for k point: 4.215608596801758 solve_kpoint (0.375,0.75,0.375): Solving for bands 1 to 5... linmin: converged after 4 iterations. - iteration 1: trace = 1.042607161722784 (0.34652% change) - linmin: converged after 4 iterations. - iteration 2: trace = 1.041876242541704 (0.0701295% change) + iteration 1: trace = 1.042607161720368 (0.34652% change) linmin: converged after 4 iterations. - iteration 3: trace = 1.041689793084914 (0.0178971% change) + iteration 2: trace = 1.041876242539336 (0.0701295% change) linmin: converged after 4 iterations. - iteration 4: trace = 1.041641147669495 (0.00466997% change) + iteration 3: trace = 1.041689793082598 (0.0178971% change) linmin: converged after 4 iterations. - iteration 5: trace = 1.041621655684328 (0.00187129% change) + iteration 4: trace = 1.04164114766723 (0.00466997% change) linmin: converged after 4 iterations. - iteration 6: trace = 1.041610029147031 (0.0011162% change) + iteration 5: trace = 1.041621655682081 (0.00187129% change) + linmin: converged after 5 iterations. + iteration 6: trace = 1.041610029144806 (0.0011162% change) large trace change predicted (0.0025014%) linmin: converged after 4 iterations. - iteration 7: trace = 1.041583957216157 (0.00250307% change) - linmin: converged after 5 iterations. - iteration 8: trace = 1.041547309523958 (0.00351852% change) + iteration 7: trace = 1.041583957213918 (0.00250307% change) + linmin: converged after 6 iterations. + iteration 8: trace = 1.041547309521649 (0.00351852% change) large trace change predicted (0.00868818%) - linmin: converged after 4 iterations. - iteration 9: trace = 1.041457030684974 (0.00866814% change) linmin: converged after 5 iterations. - iteration 10: trace = 1.041334060956518 (0.0118082% change) + iteration 9: trace = 1.041457030682496 (0.00866814% change) linmin: converged after 5 iterations. - iteration 11: trace = 1.04116469868315 (0.0162653% change) + iteration 10: trace = 1.041334060954174 (0.0118082% change) + linmin: converged after 5 iterations. + iteration 11: trace = 1.041164698681648 (0.0162653% change) linmin: converged after 4 iterations. - iteration 12: trace = 1.041009772943269 (0.0148811% change) + iteration 12: trace = 1.041009772942722 (0.0148811% change) linmin: converged after 4 iterations. - iteration 13: trace = 1.040930951208425 (0.00757195% change) - linmin: converged after 3 iterations. - iteration 14: trace = 1.040898073106839 (0.00315858% change) + iteration 13: trace = 1.040930951208303 (0.00757195% change) linmin: converged after 3 iterations. - iteration 15: trace = 1.040888096986957 (0.000958419% change) + iteration 14: trace = 1.040898073106853 (0.00315858% change) linmin: converged after 3 iterations. - iteration 16: trace = 1.040884173753135 (0.000376913% change) + iteration 15: trace = 1.040888096986996 (0.000958419% change) + linmin: converged after 5 iterations. + iteration 16: trace = 1.040884173753158 (0.000376913% change) linmin: converged after 3 iterations. - iteration 17: trace = 1.040881857294595 (0.000222547% change) + iteration 17: trace = 1.0408818572946 (0.000222547% change) + linmin: converged after 4 iterations. + iteration 18: trace = 1.040880129419144 (0.000166001% change) linmin: converged after 5 iterations. - iteration 18: trace = 1.040880129419154 (0.000166001% change) + iteration 19: trace = 1.04087884692961 (0.000123212% change) linmin: converged after 5 iterations. - iteration 19: trace = 1.040878846929637 (0.000123212% change) - linmin: converged after 6 iterations. - iteration 20: trace = 1.040878282104806 (5.42642e-05% change) - linmin: converged after 4 iterations. - iteration 21: trace = 1.040878051081444 (2.2195e-05% change) + iteration 20: trace = 1.04087828210478 (5.42642e-05% change) + linmin: converged after 5 iterations. + iteration 21: trace = 1.040878051081421 (2.2195e-05% change) linmin: converged after 2 iterations. - iteration 22: trace = 1.040877952535598 (9.46757e-06% change) + iteration 22: trace = 1.040877952535576 (9.46757e-06% change) linmin: converged after 2 iterations. - iteration 23: trace = 1.04087791382365 (3.71916e-06% change) + iteration 23: trace = 1.040877913823631 (3.71916e-06% change) linmin: converged after 2 iterations. - iteration 24: trace = 1.040877896748273 (1.64048e-06% change) + iteration 24: trace = 1.040877896748251 (1.64048e-06% change) linmin: converged after 2 iterations. - iteration 25: trace = 1.040877888402709 (8.01781e-07% change) + iteration 25: trace = 1.040877888402689 (8.01781e-07% change) linmin: converged after 2 iterations. - iteration 26: trace = 1.040877879210226 (8.83147e-07% change) - linmin: converged after 3 iterations. - iteration 27: trace = 1.040877861806184 (1.67205e-06% change) - linmin: converged after 3 iterations. - iteration 28: trace = 1.040877831116796 (2.94841e-06% change) - linmin: converged after 3 iterations. - iteration 29: trace = 1.040877780705331 (4.84317e-06% change) - linmin: converged after 3 iterations. - iteration 30: trace = 1.040877720799278 (5.75534e-06% change) + iteration 26: trace = 1.040877879210208 (8.83147e-07% change) linmin: converged after 2 iterations. - iteration 31: trace = 1.040877666373299 (5.22885e-06% change) + iteration 27: trace = 1.040877861806173 (1.67205e-06% change) + linmin: converged after 9 iterations. + iteration 28: trace = 1.040877831116786 (2.94841e-06% change) + linmin: converged after 3 iterations. + iteration 29: trace = 1.040877780705328 (4.84317e-06% change) + linmin: converged after 11 iterations. + iteration 30: trace = 1.040877720799277 (5.75534e-06% change) linmin: converged after 2 iterations. - iteration 32: trace = 1.04087763683477 (2.83785e-06% change) + iteration 31: trace = 1.040877666373098 (5.22887e-06% change) linmin: converged after 2 iterations. - iteration 33: trace = 1.040877628021508 (8.46714e-07% change) + iteration 32: trace = 1.040877636834634 (2.83784e-06% change) linmin: converged after 2 iterations. - iteration 34: trace = 1.040877624968478 (2.93313e-07% change) + iteration 33: trace = 1.040877628021429 (8.46709e-07% change) linmin: converged after 2 iterations. - iteration 35: trace = 1.040877623448808 (1.45999e-07% change) + iteration 34: trace = 1.040877624968428 (2.9331e-07% change) linmin: converged after 2 iterations. - iteration 36: trace = 1.040877622408122 (9.99815e-08% change) + iteration 35: trace = 1.040877623448756 (1.45999e-07% change) linmin: converged after 2 iterations. - iteration 37: trace = 1.040877621570131 (8.05081e-08% change) + iteration 36: trace = 1.040877622408063 (9.99823e-08% change) linmin: converged after 2 iterations. - iteration 38: trace = 1.040877621105963 (4.45939e-08% change) + iteration 37: trace = 1.040877621570066 (8.05087e-08% change) linmin: converged after 3 iterations. - iteration 39: trace = 1.040877620899657 (1.98204e-08% change) + iteration 38: trace = 1.040877621105911 (4.45927e-08% change) linmin: converged after 2 iterations. - iteration 40: trace = 1.040877620810268 (8.58782e-09% change) + iteration 39: trace = 1.040877620899616 (1.98193e-08% change) linmin: converged after 2 iterations. - iteration 41: trace = 1.040877620768389 (4.02347e-09% change) + iteration 40: trace = 1.040877620810224 (8.58814e-09% change) linmin: converged after 2 iterations. - iteration 42: trace = 1.04087762074268 (2.46996e-09% change) - linmin: converged after 4 iterations. - iteration 43: trace = 1.040877620722485 (1.94014e-09% change) - linmin: converged after 6 iterations. - iteration 44: trace = 1.040877620697879 (2.36395e-09% change) - linmin: converged after 4 iterations. - iteration 45: trace = 1.040877620655525 (4.0691e-09% change) - large trace change predicted (8.31704e-09%) - linmin: converged after 20 iterations. - iteration 46: trace = 1.040877620568959 (8.31662e-09% change) - linmin: converged after 4 iterations. - iteration 47: trace = 1.040877620412687 (1.50134e-08% change) + iteration 41: trace = 1.040877620768347 (4.02326e-09% change) + linmin: converged after 2 iterations. + iteration 42: trace = 1.04087762074264 (2.46972e-09% change) + linmin: converged after 2 iterations. + iteration 43: trace = 1.04087762072244 (1.94065e-09% change) + linmin: converged after 2 iterations. + iteration 44: trace = 1.040877620697845 (2.36293e-09% change) linmin: converged after 3 iterations. - iteration 48: trace = 1.040877620260931 (1.45796e-08% change) - linmin: converged after 13 iterations. - iteration 49: trace = 1.040877620187648 (7.04052e-09% change) + iteration 45: trace = 1.040877620655492 (4.06899e-09% change) + large trace change predicted (8.316e-09%) + linmin: converged after 23 iterations. + iteration 46: trace = 1.040877620568931 (8.31613e-09% change) + linmin: converged after 25 iterations. + iteration 47: trace = 1.040877620412678 (1.50117e-08% change) linmin: converged after 4 iterations. - iteration 50: trace = 1.040877620163347 (2.33464e-09% change) + iteration 48: trace = 1.040877620260928 (1.4579e-08% change) linmin: converged after 4 iterations. - iteration 51: trace = 1.040877620156024 (7.03587e-10% change) - linmin: converged after 6 iterations. - iteration 52: trace = 1.040877620153321 (2.59658e-10% change) + iteration 49: trace = 1.040877620187645 (7.04054e-09% change) + linmin: converged after 3 iterations. + iteration 50: trace = 1.040877620163349 (2.33417e-09% change) + linmin: converged after 3 iterations. + iteration 51: trace = 1.040877620156028 (7.03331e-10% change) + linmin: converged after 3 iterations. + iteration 52: trace = 1.040877620153325 (2.59658e-10% change) linmin: converged after 5 iterations. - iteration 53: trace = 1.040877620151858 (1.40581e-10% change) - linmin: converged after 2 iterations. - iteration 54: trace = 1.040877620150958 (8.64177e-11% change) + iteration 53: trace = 1.040877620151857 (1.41007e-10% change) + linmin: converged after 6 iterations. + iteration 54: trace = 1.040877620150956 (8.66524e-11% change) Finished solving for bands 1 to 5 after 54 iterations. freqs:, 31, 0.375, 0.75, 0.375, 1.06066, 0.379784, 0.395774, 0.479133, 0.505118, 0.505264 -Felapsed time for k point: 0.40569424629211426 -Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.39455107895905206 at Vector3<0.25, 0.75, 0.5> -Band 2 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.3967658014080566 at Vector3<0.3, 0.75, 0.45> -Band 3 range: 0.44237076681729925 at Vector3<0.0, 0.5, 0.0> to 0.5955899630254674 at Vector3<0.0, 0.0, 0.0> -Band 4 range: 0.44355516512198107 at Vector3<0.0, 0.5, 0.0> to 0.5958191312898853 at Vector3<0.0, 0.0, 0.0> -Band 5 range: 0.5030135895148922 at Vector3<0.0, 0.6, 0.4> to 0.595838685692698 at Vector3<0.0, 0.0, 0.0> -Gap from band 2 (0.3967658014080566) to band 3 (0.44237076681729925), 10.869497799551292% -total elapsed time for run: 10.861451148986816 +Felapsed time for k point: 8.502089262008667 +Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.3945510789590513 at Vector3<0.25, 0.75, 0.5> +Band 2 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.3967658014080589 at Vector3<0.3, 0.75, 0.45> +Band 3 range: 0.44237076681729914 at Vector3<0.0, 0.5, 0.0> to 0.5955899630254651 at Vector3<0.0, 0.0, 0.0> +Band 4 range: 0.4435551651219819 at Vector3<0.0, 0.5, 0.0> to 0.5958191312898842 at Vector3<0.0, 0.0, 0.0> +Band 5 range: 0.5030135895148922 at Vector3<0.0, 0.6, 0.4> to 0.5958386856926974 at Vector3<0.0, 0.0, 0.0> +Gap from band 2 (0.3967658014080589) to band 3 (0.44237076681729914), 10.869497799550695% +total elapsed time for run: 195.64629125595093 done -/tmp/meepFBAM2J/test_diamond-0: 10.87s +/tmp/meepYM7cP9/test_diamond-0: 195.73s -/tmp/meepFBAM2J/test_epsilon_input_file-0 +/tmp/meepYM7cP9/test_epsilon_input_file-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -14162,7 +14160,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0031147003173828125 +elapsed time for initialization: 0.05435633659362793 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -14291,7 +14289,7 @@ iteration 61: trace = 5.414470666068269 (7.21439e-11% change) Finished solving for bands 2 to 8 after 61 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.554399, 0.761333, 0.761334, 0.894089, 0.998343, 0.998344, 1.07475 -elapsed time for k point: 0.16669321060180664 +elapsed time for k point: 3.3376564979553223 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14340,7 +14338,7 @@ iteration 22: trace = 5.384693219081504 (7.52974e-11% change) Finished solving for bands 1 to 8 after 22 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0879993, 0.552518, 0.748716, 0.762869, 0.888847, 0.992942, 0.998586, 1.07516 -elapsed time for k point: 0.07954716682434082 +elapsed time for k point: 1.7409069538116455 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14383,7 +14381,7 @@ iteration 19: trace = 5.344827613715932 (7.50946e-11% change) Finished solving for bands 1 to 8 after 19 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.175173, 0.545105, 0.716013, 0.766968, 0.874229, 0.997272, 0.999271, 1.07644 -elapsed time for k point: 0.06921029090881348 +elapsed time for k point: 1.3683011531829834 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14430,7 +14428,7 @@ iteration 21: trace = 5.332538776580064 (2.56833e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.260381, 0.525802, 0.677399, 0.772205, 0.858581, 1.00023, 1.01596, 1.07856 -elapsed time for k point: 0.07610177993774414 +elapsed time for k point: 1.3866288661956787 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14483,7 +14481,7 @@ iteration 24: trace = 5.352151659035264 (5.86128e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.341313, 0.485827, 0.650379, 0.776592, 0.84814, 1.00112, 1.04085, 1.08101 -elapsed time for k point: 0.08659720420837402 +elapsed time for k point: 1.6333436965942383 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14554,7 +14552,7 @@ iteration 33: trace = 5.378204986194201 (9.65267e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.399713, 0.44029, 0.641795, 0.778307, 0.844568, 1.00149, 1.05803, 1.08222 -elapsed time for k point: 0.1182551383972168 +elapsed time for k point: 1.6916067600250244 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14609,7 +14607,7 @@ iteration 25: trace = 5.28099171481807 (8.74221e-11% change) Finished solving for bands 1 to 8 after 25 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.410728, 0.444341, 0.636537, 0.78389, 0.839813, 0.968201, 1.03809, 1.08391 -elapsed time for k point: 0.09027981758117676 +elapsed time for k point: 1.1868400573730469 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14658,7 +14656,7 @@ iteration 22: trace = 5.121436678029987 (6.8537e-11% change) Finished solving for bands 1 to 8 after 22 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.441866, 0.455742, 0.622718, 0.799069, 0.81865, 0.919493, 0.999313, 1.08532 -elapsed time for k point: 0.07945728302001953 +elapsed time for k point: 1.1956510543823242 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14697,7 +14695,7 @@ iteration 17: trace = 4.989265495381124 (5.02366e-11% change) Finished solving for bands 1 to 8 after 17 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.472164, 0.488272, 0.604358, 0.769828, 0.821208, 0.893668, 0.95752, 1.08635 -elapsed time for k point: 0.07270956039428711 +elapsed time for k point: 1.1971125602722168 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14734,7 +14732,7 @@ iteration 16: trace = 4.906005206120705 (8.86186e-11% change) Finished solving for bands 1 to 8 after 16 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.488979, 0.542408, 0.586566, 0.707953, 0.84869, 0.885188, 0.917534, 1.08708 -elapsed time for k point: 0.05886530876159668 +elapsed time for k point: 0.9370296001434326 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -14771,7 +14769,7 @@ iteration 16: trace = 4.877776571705258 (7.50562e-11% change) Finished solving for bands 1 to 8 after 16 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.497098, 0.578181, 0.578182, 0.668913, 0.878731, 0.883217, 0.88322, 1.08735 -elapsed time for k point: 0.058342695236206055 +elapsed time for k point: 1.3134238719940186 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14808,7 +14806,7 @@ iteration 16: trace = 4.93354121021467 (4.66634e-11% change) Finished solving for bands 1 to 8 after 16 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.466856, 0.53849, 0.591576, 0.732347, 0.837964, 0.88299, 0.936299, 1.08665 -elapsed time for k point: 0.05843710899353027 +elapsed time for k point: 1.4226207733154297 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14853,7 +14851,7 @@ iteration 20: trace = 5.086788979299675 (3.47464e-11% change) Finished solving for bands 1 to 8 after 20 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.365915, 0.534301, 0.628951, 0.8052, 0.817085, 0.882667, 1.0025, 1.08247 -elapsed time for k point: 0.07252001762390137 +elapsed time for k point: 0.9369874000549316 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14908,7 +14906,7 @@ iteration 25: trace = 5.263256512288835 (3.41214e-11% change) Finished solving for bands 1 to 8 after 25 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.247333, 0.542781, 0.682198, 0.781369, 0.883491, 0.892769, 1.05714, 1.06602 -elapsed time for k point: 0.09021449089050293 +elapsed time for k point: 1.0227899551391602 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14967,7 +14965,7 @@ iteration 27: trace = 5.362887848881173 (8.62195e-11% change) Finished solving for bands 1 to 8 after 27 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.124412, 0.55106, 0.736012, 0.76647, 0.888039, 0.959199, 1.0268, 1.07311 -elapsed time for k point: 0.09809732437133789 +elapsed time for k point: 0.8620927333831787 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -15045,7 +15043,7 @@ iteration 36: trace = 5.414470666066688 (4.42246e-11% change) Finished solving for bands 2 to 8 after 36 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.554399, 0.761333, 0.761334, 0.894089, 0.998343, 0.998344, 1.07475 -F.elapsed time for k point: 0.09967207908630371 +F.elapsed time for k point: 1.1347205638885498 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.4970977843772997 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.44028964105059665 at Vector3<0.5, 0.0, 0.0> to 0.5781812856814895 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5781815082009809 at Vector3<0.5, 0.5, 0.0> to 0.7613327775255613 at Vector3<0.0, 0.0, 0.0> @@ -15057,15 +15055,15 @@ Gap from band 2 (0.5781812856814895) to band 3 (0.5781815082009809), 3.848610359408257e-05% Gap from band 4 (0.8051999839699233) to band 5 (0.8170847453549128), 1.4651880980147938% Gap from band 7 (1.0580309832489805) to band 8 (1.0660233597945301), 0.7525585747582643% -total elapsed time for run: 1.3792695999145508 +total elapsed time for run: 22.45462393760681 done -/tmp/meepFBAM2J/test_epsilon_input_file-0: 1.38s +/tmp/meepYM7cP9/test_epsilon_input_file-0: 22.46s -/tmp/meepFBAM2J/test_first_brillouin_zone-0 +/tmp/meepYM7cP9/test_first_brillouin_zone-0 ======================== -/tmp/meepFBAM2J/test_first_brillouin_zone-0: 0.12s +/tmp/meepYM7cP9/test_first_brillouin_zone-0: 1.14s -/tmp/meepFBAM2J/test_fractional_lattice-0 +/tmp/meepYM7cP9/test_fractional_lattice-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -15108,7 +15106,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0002472400665283203 +elapsed time for initialization: 0.0008814334869384766 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -15117,147 +15115,148 @@ linmin: converged after 7 iterations. iteration 2: trace = 83.85049109174184 (11.9223% change) linmin: converged after 5 iterations. - switching to approximate line minimization (decrease time by 54.7945%) + switching to approximate line minimization (decrease time by 55.2326%) iteration 3: trace = 83.34611109428172 (0.603338% change) iteration 4: trace = 83.33359978597156 (0.0150124% change) iteration 5: trace = 83.33333949085095 (0.000312354% change) + switching back to exact line minimization iteration 6: trace = 83.33333352466074 (7.15943e-06% change) - iteration 7: trace = 83.3333333365708 (2.25708e-07% change) - iteration 8: trace = 83.33333333338271 (3.82571e-09% change) - iteration 9: trace = 83.33333333333447 (5.7895e-11% change) + linmin: converged after 2 iterations. + iteration 7: trace = 83.3333333365707 (2.25708e-07% change) + linmin: converged after 2 iterations. + iteration 8: trace = 83.33333333338271 (3.82559e-09% change) + linmin: converged after 2 iterations. + iteration 9: trace = 83.33333333333449 (5.78609e-11% change) Finished solving for bands 2 to 8 after 9 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 2.88675, 2.88675, 2.88675, 2.88675, 4.08248, 4.08248, 4.08248 -elapsed time for k point: 0.0017971992492675781 +elapsed time for k point: 0.022541284561157227 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... - linmin: converged after 10 iterations. - iteration 1: trace = 82.33333333334653 (0.722248% change) + linmin: converged after 6 iterations. + iteration 1: trace = 82.33333333334652 (0.722248% change) linmin: converged after 2 iterations. - iteration 2: trace = 82.33333333333383 (1.54306e-11% change) + iteration 2: trace = 82.33333333333381 (1.54306e-11% change) Finished solving for bands 1 to 8 after 2 iterations. tefreqs:, 2, 0.1, 0, 0, 1, 0.288675, 2.59808, 2.90115, 2.90115, 3.17543, 3.88373, 3.88373, 4.29146 -elapsed time for k point: 0.0012204647064208984 +elapsed time for k point: 0.015416383743286133 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. - iteration 1: trace = 82.6666666666667 (6.01669e-13% change) + iteration 1: trace = 82.66666666666671 (5.84479e-13% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 3, 0.2, 0, 0, 2, 0.57735, 2.3094, 2.94392, 2.94392, 3.4641, 3.69685, 3.69685, 4.50925 -elapsed time for k point: 0.00021195411682128906 +elapsed time for k point: 0.0005052089691162109 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 84.33333333333334 (5.05524e-14% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 4, 0.3, 0, 0, 3, 0.866025, 2.02073, 3.01386, 3.01386, 3.52373, 3.52373, 3.75278, 4.73462 -elapsed time for k point: 0.0002033710479736328 +elapsed time for k point: 0.0004773139953613281 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. - iteration 1: trace = 87.33333333333334 (0% change) + iteration 1: trace = 87.33333333333331 (4.88159e-14% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 5, 0.4, 0, 0, 4, 1.1547, 1.73205, 3.10913, 3.10913, 3.3665, 3.3665, 4.04145, 4.96655 -elapsed time for k point: 0.00022459030151367188 +elapsed time for k point: 0.0004508495330810547 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... - linmin: converged after 47 iterations. - iteration 1: trace = 91.66666666666666 (0% change) + linmin: converged after 1 iterations. + iteration 1: trace = 91.66666666666669 (1.55028e-14% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 6, 0.5, 0, 0, 5, 1.44338, 1.44338, 3.22749, 3.22749, 3.22749, 3.22749, 4.33013, 5.20416 -elapsed time for k point: 0.0005266666412353516 +elapsed time for k point: 0.0004558563232421875 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... near maximum in trace linmin: converged after 8 iterations. - switching to approximate line minimization (decrease time by 62.3932%) - iteration 1: trace = 90.66666666672697 (3.571% change) - iteration 2: trace = 90.6666672264862 (6.17382e-07% change) - iteration 3: trace = 90.66666666666707 (6.17448e-07% change) - iteration 4: trace = 90.66666666666671 (3.91843e-13% change) + switching to approximate line minimization (decrease time by 73.7013%) + iteration 1: trace = 90.66666666668117 (3.571% change) + iteration 2: trace = 90.66666682539551 (1.75053e-07% change) + iteration 3: trace = 90.66666666666673 (1.75069e-07% change) + iteration 4: trace = 90.66666666666666 (7.83687e-14% change) Finished solving for bands 1 to 8 after 4 iterations. tefreqs:, 7, 0.5, 0.1, 0, 5.09902, 1.47196, 1.47196, 2.97209, 2.97209, 3.48807, 3.48807, 4.33974, 5.04975 -elapsed time for k point: 0.00042819976806640625 +elapsed time for k point: 0.03346538543701172 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. - iteration 1: trace = 91 (9.36979e-14% change) + iteration 1: trace = 91.00000000000001 (1.56163e-14% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 8, 0.5, 0.2, 0, 5.38516, 1.55456, 1.55456, 2.72336, 2.72336, 3.75278, 3.75278, 4.36845, 4.90748 -elapsed time for k point: 0.00020194053649902344 +elapsed time for k point: 0.0005502700805664062 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. - switching to approximate line minimization (decrease time by 55.3398%) - iteration 1: trace = 92.66666666666669 (1.53355e-14% change) + switching to approximate line minimization (decrease time by 63.8393%) + iteration 1: trace = 92.66666666666671 (3.06709e-14% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 9, 0.5, 0.3, 0, 5.83095, 1.68325, 1.68325, 2.48328, 2.48328, 4.02078, 4.02078, 4.41588, 4.77842 -elapsed time for k point: 0.00023627281188964844 +elapsed time for k point: 0.0005805492401123047 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... - linmin: converged after 6 iterations. - switching to approximate line minimization (decrease time by 56.8627%) - iteration 1: trace = 95.66666666666669 (2.97091e-14% change) + linmin: converged after 1 iterations. + iteration 1: trace = 95.66666666666667 (0% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 10, 0.5, 0.4, 0, 6.40312, 1.84842, 1.84842, 2.25462, 2.25462, 4.29146, 4.29146, 4.48144, 4.66369 -elapsed time for k point: 0.00023436546325683594 +elapsed time for k point: 0.0004916191101074219 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... - linmin: converged after 45 iterations. - iteration 1: trace = 99.99999999999999 (2.84217e-14% change) + linmin: converged after 40 iterations. + iteration 1: trace = 100 (0% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 11, 0.5, 0.5, 0, 7.07107, 2.04124, 2.04124, 2.04124, 2.04124, 4.56435, 4.56435, 4.56435, 4.56435 -elapsed time for k point: 0.0005071163177490234 +elapsed time for k point: 0.01876997947692871 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... - linmin: converged after 1 iterations. - iteration 1: trace = 91.33333333333334 (1.55593e-14% change) + linmin: converged after 5 iterations. + switching to approximate line minimization (decrease time by 52.4272%) + iteration 1: trace = 91.33333333333334 (0% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 12, 0.4, 0.4, 0, 5.65685, 1.63299, 2.08167, 2.08167, 2.44949, 4.20317, 4.20317, 4.39697, 4.39697 -elapsed time for k point: 0.00020575523376464844 +elapsed time for k point: 0.0005655288696289062 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... - linmin: converged after 5 iterations. - switching to approximate line minimization (decrease time by 52.6882%) - iteration 1: trace = 85.33333333333334 (0% change) + linmin: converged after 1 iterations. + iteration 1: trace = 85.33333333333336 (1.66533e-14% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 13, 0.3, 0.3, 0, 4.24264, 1.22474, 2.19848, 2.19848, 2.85774, 3.85141, 3.85141, 4.26224, 4.26224 -elapsed time for k point: 0.0002295970916748047 +elapsed time for k point: 0.000453948974609375 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... - linmin: converged after 5 iterations. - switching to approximate line minimization (decrease time by 51.0417%) - iteration 1: trace = 82 (0% change) + linmin: converged after 4 iterations. + iteration 1: trace = 82.00000000000001 (1.73303e-14% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 14, 0.2, 0.2, 0, 2.82843, 0.816497, 2.38048, 2.38048, 3.26599, 3.51188, 3.51188, 4.16333, 4.16333 -elapsed time for k point: 0.0002269744873046875 +elapsed time for k point: 0.0005345344543457031 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... - linmin: converged after 5 iterations. - switching to approximate line minimization (decrease time by 54.3478%) - iteration 1: trace = 81.33333333333333 (1.74724e-14% change) + linmin: converged after 33 iterations. + iteration 1: trace = 81.33333333333333 (0% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 15, 0.1, 0.1, 0, 1.41421, 0.408248, 2.61406, 2.61406, 3.18852, 3.18852, 3.67423, 4.10284, 4.10284 -elapsed time for k point: 0.00022935867309570312 +elapsed time for k point: 0.009684324264526367 solve_kpoint (0,0,0): Solving for bands 2 to 8... - linmin: converged after 1 iterations. - iteration 1: trace = 83.33333333333331 (0% change) + linmin: converged after 4 iterations. + iteration 1: trace = 83.33333333333336 (5.11591e-14% change) Finished solving for bands 2 to 8 after 1 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 2.88675, 2.88675, 2.88675, 2.88675, 4.08248, 4.08248, 4.08248 -.elapsed time for k point: 0.0001800060272216797 -Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 2.0412414523193143 at Vector3<0.5, 0.5, 0.0> -Band 2 range: 1.4433756729740648 at Vector3<0.5, 0.0, 0.0> to 2.8867513459481358 at Vector3<0.0, 0.0, 0.0> -Band 3 range: 2.0412414523193156 at Vector3<0.5, 0.5, 0.0> to 3.2274861218395086 at Vector3<0.5, 0.0, 0.0> -Band 4 range: 2.0412414523193165 at Vector3<0.5, 0.5, 0.0> to 3.2659863237109032 at Vector3<0.19999999999999996, 0.19999999999999996, 0.0> -Band 5 range: 2.886751345948131 at Vector3<0.0, 0.0, 0.0> to 4.564354645876384 at Vector3<0.5, 0.5, 0.0> -Band 6 range: 3.2274861218395143 at Vector3<0.5, 0.0, 0.0> to 4.564354645876385 at Vector3<0.5, 0.5, 0.0> -Band 7 range: 3.6968455021364717 at Vector3<0.2, 0.0, 0.0> to 4.564354645876387 at Vector3<0.5, 0.5, 0.0> -Band 8 range: 4.082482904638633 at Vector3<0.0, 0.0, 0.0> to 5.204164998665332 at Vector3<0.5, 0.0, 0.0> -total elapsed time for run: 0.007491111755371094 +.elapsed time for k point: 0.0006079673767089844 +Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 2.0412414523193134 at Vector3<0.5, 0.5, 0.0> +Band 2 range: 1.443375672974065 at Vector3<0.5, 0.0, 0.0> to 2.88675134594814 at Vector3<0.0, 0.0, 0.0> +Band 3 range: 2.041241452319315 at Vector3<0.5, 0.5, 0.0> to 3.2274861218395126 at Vector3<0.5, 0.0, 0.0> +Band 4 range: 2.0412414523193165 at Vector3<0.5, 0.5, 0.0> to 3.2659863237109015 at Vector3<0.19999999999999996, 0.19999999999999996, 0.0> +Band 5 range: 2.886751345948132 at Vector3<0.0, 0.0, 0.0> to 4.564354645876382 at Vector3<0.5, 0.5, 0.0> +Band 6 range: 3.227486121839518 at Vector3<0.5, 0.0, 0.0> to 4.564354645876384 at Vector3<0.5, 0.5, 0.0> +Band 7 range: 3.696845502136474 at Vector3<0.2, 0.0, 0.0> to 4.564354645876387 at Vector3<0.5, 0.5, 0.0> +Band 8 range: 4.082482904638633 at Vector3<0.0, 0.0, 0.0> to 5.204164998665333 at Vector3<0.5, 0.0, 0.0> +total elapsed time for run: 0.10832595825195312 done -/tmp/meepFBAM2J/test_fractional_lattice-0: 0.01s +/tmp/meepYM7cP9/test_fractional_lattice-0: 0.12s -/tmp/meepFBAM2J/test_get_bfield-0 +/tmp/meepYM7cP9/test_get_bfield-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -15300,7 +15299,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0017638206481933594 +elapsed time for initialization: 0.017528057098388672 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -15411,7 +15410,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.1429154872894287 +elapsed time for k point: 2.0425100326538086 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -15662,7 +15661,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.587630033493042 +elapsed time for k point: 6.939607381820679 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15719,7 +15718,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09328675270080566 +elapsed time for k point: 1.9058446884155273 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15772,7 +15771,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08642053604125977 +elapsed time for k point: 1.9305508136749268 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15833,7 +15832,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10030388832092285 +elapsed time for k point: 1.9384937286376953 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15926,7 +15925,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15601873397827148 +elapsed time for k point: 2.729388952255249 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -15997,7 +15996,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.1176760196685791 +elapsed time for k point: 1.9311351776123047 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16058,7 +16057,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10050725936889648 +elapsed time for k point: 1.8293559551239014 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16111,7 +16110,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.0863499641418457 +elapsed time for k point: 1.75468111038208 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16163,7 +16162,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08297157287597656 +elapsed time for k point: 0.7632179260253906 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16215,7 +16214,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08250951766967773 +elapsed time for k point: 0.6652059555053711 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16256,7 +16255,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06578803062438965 +elapsed time for k point: 1.0130250453948975 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16303,7 +16302,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07579803466796875 +elapsed time for k point: 1.0273382663726807 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16366,7 +16365,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10381484031677246 +elapsed time for k point: 1.810429573059082 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16439,7 +16438,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12133216857910156 +elapsed time for k point: 1.5043377876281738 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -16634,7 +16633,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.25202202796936035 +elapsed time for k point: 2.8213396072387695 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -16646,12 +16645,12 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.258134365081787 +total elapsed time for run: 32.641899824142456 done Fixing b-field (band 8) phase by -1 + 2.61271e-07i; max ampl. = 4.48388 -./tmp/meepFBAM2J/test_get_bfield-0: 2.26s +./tmp/meepYM7cP9/test_get_bfield-0: 32.72s -/tmp/meepFBAM2J/test_get_dfield-0 +/tmp/meepYM7cP9/test_get_dfield-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -16694,7 +16693,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0016415119171142578 +elapsed time for initialization: 0.028900861740112305 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -16805,7 +16804,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.1418149471282959 +elapsed time for k point: 1.5683903694152832 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -17056,7 +17055,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.4266531467437744 +elapsed time for k point: 7.781702041625977 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17113,7 +17112,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.0935068130493164 +elapsed time for k point: 2.0101003646850586 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17166,7 +17165,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08687663078308105 +elapsed time for k point: 1.7626080513000488 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17227,7 +17226,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.1003274917602539 +elapsed time for k point: 1.9487206935882568 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17320,7 +17319,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15612077713012695 +elapsed time for k point: 2.805699110031128 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -17391,7 +17390,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11764717102050781 +elapsed time for k point: 1.9196767807006836 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17452,7 +17451,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10039806365966797 +elapsed time for k point: 1.5265815258026123 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17505,7 +17504,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08618974685668945 +elapsed time for k point: 1.5344960689544678 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17557,7 +17556,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.0830526351928711 +elapsed time for k point: 1.4025228023529053 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17609,7 +17608,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08276772499084473 +elapsed time for k point: 1.4136507511138916 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17650,7 +17649,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06567144393920898 +elapsed time for k point: 0.807586669921875 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17697,7 +17696,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07594037055969238 +elapsed time for k point: 0.825589656829834 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17760,7 +17759,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10435891151428223 +elapsed time for k point: 1.466672658920288 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17833,7 +17832,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12193942070007324 +elapsed time for k point: 1.5876998901367188 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -18028,7 +18027,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.25220441818237305 +elapsed time for k point: 3.7722790241241455 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -18040,12 +18039,12 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.0981523990631104 +total elapsed time for run: 34.20751953125 done Fixing d-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 8.66842 -./tmp/meepFBAM2J/test_get_dfield-0: 2.10s +./tmp/meepYM7cP9/test_get_dfield-0: 34.25s -/tmp/meepFBAM2J/test_get_efield-0 +/tmp/meepYM7cP9/test_get_efield-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -18088,7 +18087,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0016217231750488281 +elapsed time for initialization: 0.020824193954467773 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -18199,7 +18198,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.14215731620788574 +elapsed time for k point: 2.4353652000427246 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -18450,7 +18449,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.4267873764038086 +elapsed time for k point: 4.822042226791382 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18507,7 +18506,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09350466728210449 +elapsed time for k point: 1.5325207710266113 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18560,7 +18559,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.0866391658782959 +elapsed time for k point: 1.0387341976165771 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18621,7 +18620,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10043215751647949 +elapsed time for k point: 1.4392273426055908 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18714,7 +18713,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15606188774108887 +elapsed time for k point: 2.144808530807495 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -18785,7 +18784,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11764860153198242 +elapsed time for k point: 1.8928961753845215 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18846,7 +18845,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10051417350769043 +elapsed time for k point: 1.503748893737793 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18899,7 +18898,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08663010597229004 +elapsed time for k point: 1.4935901165008545 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18951,7 +18950,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08305120468139648 +elapsed time for k point: 2.0763909816741943 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -19003,7 +19002,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08244895935058594 +elapsed time for k point: 0.7893269062042236 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -19044,7 +19043,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06574225425720215 +elapsed time for k point: 1.459606647491455 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -19091,7 +19090,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07638263702392578 +elapsed time for k point: 1.0939068794250488 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -19154,7 +19153,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.1583263874053955 +elapsed time for k point: 1.220313549041748 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -19227,7 +19226,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.1716938018798828 +elapsed time for k point: 1.4702794551849365 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -19422,7 +19421,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.3236124515533447 +elapsed time for k point: 3.8745272159576416 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -19434,12 +19433,12 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.2745707035064697 +total elapsed time for run: 30.311590909957886 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 -./tmp/meepFBAM2J/test_get_efield-0: 2.28s +./tmp/meepYM7cP9/test_get_efield-0: 30.35s -/tmp/meepFBAM2J/test_get_eigenvectors-0 +/tmp/meepYM7cP9/test_get_eigenvectors-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -19482,7 +19481,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0024001598358154297 +elapsed time for initialization: 0.012727499008178711 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -19593,7 +19592,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.18428325653076172 +elapsed time for k point: 1.6076083183288574 Fixing h-field (band 1) phase by 1 + -0i; max ampl. = 1 Fixing h-field (band 2) phase by 0.791203 + 0.611554i; max ampl. = 5.12967 Fixing h-field (band 3) phase by -0.804161 + -0.594412i; max ampl. = 4.27896 @@ -19852,7 +19851,7 @@ iteration 121: trace = 5.540497242579407 (3.78003e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.6616377830505371 +elapsed time for k point: 5.314785480499268 Fixing h-field (band 1) phase by -1 + 2.61427e-07i; max ampl. = 1.02721 Fixing h-field (band 2) phase by -0.999999 + 0.00113019i; max ampl. = 5.09036 Fixing h-field (band 3) phase by 0.000419897 + -1i; max ampl. = 3.73536 @@ -19917,7 +19916,7 @@ iteration 26: trace = 5.499374946276069 (6.7703e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.1569063663482666 +elapsed time for k point: 1.1448941230773926 Fixing h-field (band 1) phase by 1 + -4.12194e-12i; max ampl. = 1.11365 Fixing h-field (band 2) phase by -1 + 5.21223e-09i; max ampl. = 4.92243 Fixing h-field (band 3) phase by -1.10235e-09 + 1i; max ampl. = 2.65638 @@ -19978,7 +19977,7 @@ iteration 24: trace = 5.485459080087862 (6.15439e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.11758780479431152 +elapsed time for k point: 1.1741926670074463 Fixing h-field (band 1) phase by 1 + 7.1591e-16i; max ampl. = 1.27437 Fixing h-field (band 2) phase by -1 + -7.98183e-14i; max ampl. = 4.45322 Fixing h-field (band 3) phase by 1 + 2.69267e-13i; max ampl. = 2.62315 @@ -20047,7 +20046,7 @@ iteration 28: trace = 5.504362091981044 (5.80731e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.16023564338684082 +elapsed time for k point: 1.1525752544403076 Fixing h-field (band 1) phase by 1 + 2.84818e-17i; max ampl. = 1.5052 Fixing h-field (band 2) phase by -1 + -6.0752e-14i; max ampl. = 3.59052 Fixing h-field (band 3) phase by -1 + 4.06662e-15i; max ampl. = 3.69829 @@ -20148,7 +20147,7 @@ iteration 44: trace = 5.53886686855396 (9.67896e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.21492314338684082 +elapsed time for k point: 1.9868111610412598 Fixing h-field (band 1) phase by 1 + 2.84834e-16i; max ampl. = 1.38878 Fixing h-field (band 2) phase by 1 + 4.42688e-16i; max ampl. = 3.48407 Fixing h-field (band 3) phase by 1 + -8.91348e-15i; max ampl. = 4.1103 @@ -20227,7 +20226,7 @@ iteration 33: trace = 5.419797732958385 (9.1181e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.9367995262145996 +elapsed time for k point: 0.8991637229919434 Fixing h-field (band 1) phase by 1 + -2.11651e-16i; max ampl. = 1.39153 Fixing h-field (band 2) phase by -1 + 9.73269e-13i; max ampl. = 3.54504 Fixing h-field (band 3) phase by 1 + -1.10938e-14i; max ampl. = 3.95334 @@ -20296,7 +20295,7 @@ iteration 28: trace = 5.240853948733919 (3.68432e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10136151313781738 +elapsed time for k point: 1.286759614944458 Fixing h-field (band 1) phase by 1 + -1.44601e-15i; max ampl. = 1.40192 Fixing h-field (band 2) phase by -1 + -1.47743e-12i; max ampl. = 3.73151 Fixing h-field (band 3) phase by 1 + -6.29985e-13i; max ampl. = 3.50756 @@ -20357,7 +20356,7 @@ iteration 24: trace = 5.096544273410624 (7.60169e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.12679457664489746 +elapsed time for k point: 1.5196475982666016 Fixing h-field (band 1) phase by 1 + 9.38664e-13i; max ampl. = 4.05119 Fixing h-field (band 2) phase by 1 + 1.41968e-15i; max ampl. = 1.42991 Fixing h-field (band 3) phase by 1 + -1.85784e-12i; max ampl. = 2.78416 @@ -20417,7 +20416,7 @@ iteration 23: trace = 5.00643649634139 (6.07265e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.1379985809326172 +elapsed time for k point: 0.9352724552154541 Fixing h-field (band 1) phase by 1 + 2.68134e-16i; max ampl. = 4.46619 Fixing h-field (band 2) phase by 1 + -6.0366e-12i; max ampl. = 1.51506 Fixing h-field (band 3) phase by 1 + -3.86248e-15i; max ampl. = 1.66014 @@ -20477,7 +20476,7 @@ iteration 23: trace = 4.975984265381783 (5.45296e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.12860631942749023 +elapsed time for k point: 0.935941219329834 Fixing h-field (band 1) phase by 1 + 4.59531e-16i; max ampl. = 4.70977 Fixing h-field (band 2) phase by 1 + 3.56321e-14i; max ampl. = 1.38038 Fixing h-field (band 3) phase by -3.00373e-14 + 1i; max ampl. = 1.85505 @@ -20526,7 +20525,7 @@ iteration 18: trace = 5.036378479895268 (5.46164e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.09948945045471191 +elapsed time for k point: 1.0986223220825195 Fixing h-field (band 1) phase by 1 + -1.62776e-16i; max ampl. = 3.59873 Fixing h-field (band 2) phase by 1 + -1.61911e-16i; max ampl. = 3.10702 Fixing h-field (band 3) phase by -7.36723e-10 + -1i; max ampl. = 1.92561 @@ -20581,7 +20580,7 @@ iteration 21: trace = 5.206566305891691 (3.91841e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.10466384887695312 +elapsed time for k point: 0.9537887573242188 Fixing h-field (band 1) phase by 1 + 7.58827e-17i; max ampl. = 1.81199 Fixing h-field (band 2) phase by -1 + -3.10572e-16i; max ampl. = 4.51433 Fixing h-field (band 3) phase by -1.25666e-09 + 1i; max ampl. = 2.16532 @@ -20652,7 +20651,7 @@ iteration 29: trace = 5.417088766409227 (6.15173e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.1353468894958496 +elapsed time for k point: 1.0001890659332275 Fixing h-field (band 1) phase by 1 + -1.02199e-16i; max ampl. = 1.2604 Fixing h-field (band 2) phase by -1 + -5.27148e-17i; max ampl. = 4.86397 Fixing h-field (band 3) phase by -6.75994e-10 + 1i; max ampl. = 2.6696 @@ -20733,7 +20732,7 @@ iteration 34: trace = 5.522267645664733 (5.18213e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.18167781829833984 +elapsed time for k point: 0.9211916923522949 Fixing h-field (band 1) phase by 1 + 2.70996e-16i; max ampl. = 1.05606 Fixing h-field (band 2) phase by -1 + 1.12018e-15i; max ampl. = 5.06002 Fixing h-field (band 3) phase by -5.14782e-10 + 1i; max ampl. = 3.59476 @@ -20936,7 +20935,7 @@ iteration 93: trace = 5.548117725324992 (3.7124e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.32427120208740234 +elapsed time for k point: 2.0768752098083496 Fixing h-field (band 1) phase by 1 + -0i; max ampl. = 1 Fixing h-field (band 2) phase by 1 + 1.5467e-14i; max ampl. = 5.12967 Fixing h-field (band 3) phase by 8.70998e-12 + 1i; max ampl. = 4.27896 @@ -20956,11 +20955,11 @@ Gap from band 2 (0.593140514116089) to band 3 (0.5931535863117835), 0.002203870977651936% Gap from band 4 (0.8096891551677103) to band 5 (0.8241814443502159), 1.7739824912427593% Gap from band 7 (1.0860729323594152) to band 8 (1.0878689635052694), 0.16523267243441003% -total elapsed time for run: 3.7943921089172363 +total elapsed time for run: 24.164469242095947 done -/tmp/meepFBAM2J/test_get_eigenvectors-0: 3.82s +/tmp/meepYM7cP9/test_get_eigenvectors-0: 24.30s -/tmp/meepFBAM2J/test_get_hfield-0 +/tmp/meepYM7cP9/test_get_hfield-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -21003,7 +21002,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0017254352569580078 +elapsed time for initialization: 0.005038022994995117 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -21114,7 +21113,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.18262195587158203 +elapsed time for k point: 0.5609569549560547 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -21365,7 +21364,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.6155452728271484 +elapsed time for k point: 2.4866514205932617 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21422,7 +21421,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.11363482475280762 +elapsed time for k point: 0.8765923976898193 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21475,7 +21474,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.1386702060699463 +elapsed time for k point: 0.9725062847137451 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21536,7 +21535,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.1554563045501709 +elapsed time for k point: 1.0482406616210938 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21629,7 +21628,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.2102346420288086 +elapsed time for k point: 1.6834969520568848 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -21700,7 +21699,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.17032408714294434 +elapsed time for k point: 2.4145936965942383 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21761,7 +21760,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.138991117477417 +elapsed time for k point: 2.1419553756713867 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21814,7 +21813,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.10940766334533691 +elapsed time for k point: 1.9265732765197754 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21866,7 +21865,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.10004115104675293 +elapsed time for k point: 1.9598126411437988 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21918,7 +21917,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.10111737251281738 +elapsed time for k point: 1.814249038696289 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21959,7 +21958,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.1040506362915039 +elapsed time for k point: 1.0492990016937256 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22006,7 +22005,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.10631871223449707 +elapsed time for k point: 0.7598831653594971 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22069,7 +22068,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.16072440147399902 +elapsed time for k point: 1.3471479415893555 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22142,7 +22141,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.16162538528442383 +elapsed time for k point: 3.2119061946868896 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -22337,7 +22336,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.36371612548828125 +elapsed time for k point: 5.3867347240448 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -22349,12 +22348,12 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.9361631870269775 +total elapsed time for run: 29.64911413192749 done Fixing h-field (band 8) phase by -1 + 2.61271e-07i; max ampl. = 4.48388 -./tmp/meepFBAM2J/test_get_hfield-0: 2.94s +./tmp/meepYM7cP9/test_get_hfield-0: 29.72s -/tmp/meepFBAM2J/test_handle_cvector-0 +/tmp/meepYM7cP9/test_handle_cvector-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -22397,7 +22396,7 @@ Vector3<-0.1333333333333333, 0.1333333333333333, 0.0> Vector3<-0.06666666666666665, 0.06666666666666665, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0024793148040771484 +elapsed time for initialization: 0.06164860725402832 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -22452,7 +22451,7 @@ iteration 24: trace = 4.5778946265728 (4.37309e-11% change) Finished solving for bands 2 to 8 after 24 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.560518, 0.560561, 0.593296, 0.837451, 0.837595, 0.994129, 1.09832 -elapsed time for k point: 0.11702942848205566 +elapsed time for k point: 1.4495561122894287 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22493,7 +22492,7 @@ iteration 18: trace = 4.546667003404458 (4.24294e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tmfreqs:, 2, 0, 0.1, 0, 0.11547, 0.0711319, 0.538981, 0.559429, 0.617095, 0.834123, 0.839462, 0.988272, 1.08637 -elapsed time for k point: 0.09029197692871094 +elapsed time for k point: 1.324094533920288 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22528,7 +22527,7 @@ iteration 15: trace = 4.456771796562707 (4.08938e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 3, 0, 0.2, 0, 0.23094, 0.138898, 0.508574, 0.556587, 0.65398, 0.825087, 0.84452, 0.968999, 1.05281 -elapsed time for k point: 0.08357715606689453 +elapsed time for k point: 1.188709020614624 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22561,7 +22560,7 @@ iteration 14: trace = 4.364565233298256 (3.14607e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 4, 0, 0.3, 0, 0.34641, 0.198939, 0.479631, 0.553145, 0.693119, 0.813353, 0.850964, 0.932869, 1.02598 -elapsed time for k point: 0.08623838424682617 +elapsed time for k point: 1.3404672145843506 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22592,7 +22591,7 @@ iteration 13: trace = 4.304069964437605 (7.18332e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 5, 0, 0.4, 0, 0.46188, 0.244064, 0.4557, 0.550414, 0.730028, 0.80289, 0.856372, 0.891379, 1.01409 -elapsed time for k point: 0.0576930046081543 +elapsed time for k point: 0.9330387115478516 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22623,7 +22622,7 @@ iteration 13: trace = 4.283477065616429 (4.147e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 6, 0, 0.5, 0, 0.57735, 0.262015, 0.445331, 0.549383, 0.749186, 0.797864, 0.85849, 0.870609, 1.01087 -elapsed time for k point: 0.05593562126159668 +elapsed time for k point: 0.7608094215393066 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22652,7 +22651,7 @@ iteration 12: trace = 4.264474631199774 (8.72667e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 7, -0.0666667, 0.466667, 0, 0.581187, 0.262984, 0.4475, 0.545804, 0.752448, 0.797093, 0.860461, 0.870245, 0.99895 -elapsed time for k point: 0.051038503646850586 +elapsed time for k point: 0.6156439781188965 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22681,7 +22680,7 @@ iteration 12: trace = 4.228595652264468 (8.17059e-12% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 8, -0.133333, 0.433333, 0, 0.592546, 0.265671, 0.453801, 0.535912, 0.761319, 0.795166, 0.866056, 0.869135, 0.973413 -elapsed time for k point: 0.05946969985961914 +elapsed time for k point: 0.6883611679077148 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22706,7 +22705,7 @@ iteration 10: trace = 4.19657782122971 (9.13665e-11% change) Finished solving for bands 1 to 8 after 10 iterations. tmfreqs:, 9, -0.2, 0.4, 0, 0.61101, 0.269404, 0.463648, 0.52172, 0.773443, 0.792931, 0.867201, 0.874681, 0.94487 -elapsed time for k point: 0.04817533493041992 +elapsed time for k point: 0.7527198791503906 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22731,7 +22730,7 @@ iteration 10: trace = 4.17565176133351 (5.30059e-11% change) Finished solving for bands 1 to 8 after 10 iterations. tmfreqs:, 10, -0.266667, 0.366667, 0, 0.635959, 0.273, 0.476141, 0.505606, 0.78524, 0.791235, 0.864672, 0.885801, 0.918597 -elapsed time for k point: 0.06426835060119629 +elapsed time for k point: 0.8924767971038818 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22754,7 +22753,7 @@ iteration 9: trace = 4.168411689609144 (8.90221e-11% change) Finished solving for bands 1 to 8 after 9 iterations. tmfreqs:, 11, -0.333333, 0.333333, 0, 0.666667, 0.27469, 0.489984, 0.490239, 0.79072, 0.790832, 0.863041, 0.899109, 0.89925 -elapsed time for k point: 0.05451035499572754 +elapsed time for k point: 0.6748359203338623 Fixing e-field (band 1) phase by -1 + 4.11947e-08i; max ampl. = 0.93911 Fixing e-field (band 2) phase by -4.11947e-08 + -1i; max ampl. = 1.08316 Fixing e-field (band 3) phase by 1 + -4.11947e-08i; max ampl. = 0.877953 @@ -22789,7 +22788,7 @@ iteration 11: trace = 4.197854050309301 (1.33506e-11% change) Finished solving for bands 1 to 8 after 11 iterations. tmfreqs:, 12, -0.266667, 0.266667, 0, 0.533333, 0.2632, 0.47091, 0.51804, 0.764413, 0.795091, 0.864427, 0.896871, 0.932925 -elapsed time for k point: 0.05209159851074219 +elapsed time for k point: 0.8200697898864746 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22818,7 +22817,7 @@ iteration 12: trace = 4.283266488990682 (1.1156e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 13, -0.2, 0.2, 0, 0.4, 0.222593, 0.476537, 0.539917, 0.715636, 0.806516, 0.856013, 0.929969, 0.977199 -elapsed time for k point: 0.0769510269165039 +elapsed time for k point: 0.6947140693664551 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22849,7 +22848,7 @@ iteration 13: trace = 4.410102274545235 (2.52551e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 14, -0.133333, 0.133333, 0, 0.266667, 0.15856, 0.501245, 0.552927, 0.666818, 0.82116, 0.846938, 0.963589, 1.03113 -elapsed time for k point: 0.08256864547729492 +elapsed time for k point: 0.919581413269043 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22888,7 +22887,7 @@ iteration 17: trace = 4.534517622757205 (7.84657e-11% change) Finished solving for bands 1 to 8 after 17 iterations. tmfreqs:, 15, -0.0666667, 0.0666667, 0, 0.133333, 0.0819275, 0.534465, 0.558896, 0.622523, 0.832982, 0.840137, 0.98638, 1.08149 -elapsed time for k point: 0.09500837326049805 +elapsed time for k point: 1.5556161403656006 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -22925,7 +22924,7 @@ iteration 16: trace = 4.577894626572485 (2.54547e-11% change) Finished solving for bands 2 to 8 after 16 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.560518, 0.560561, 0.593296, 0.837451, 0.837595, 0.994129, 1.09832 -elapsed time for k point: 0.07941031455993652 +elapsed time for k point: 0.8570616245269775 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2746902258623629 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> Band 2 range: 0.4453310808471575 at Vector3<0.0, 0.5, 0.0> to 0.5605181423162836 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.4902389149027673 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.5605607947797744 at Vector3<0.0, 0.0, 0.0> @@ -22939,7 +22938,7 @@ Gap from band 4 (0.7907195974443696) to band 5 (0.7908320763327565), 0.01422386511321756% Gap from band 5 (0.8374511167537543) to band 6 (0.8375948528443258), 0.01716204727276697% Gap from band 6 (0.8672009264903452) to band 7 (0.8691349955739195), 0.2227759109279908% -total elapsed time for run: 1.1625080108642578 +total elapsed time for run: 15.626765727996826 done Read lattice vectors Read Bloch wavevector (-0.333333, 0.333333, 0) @@ -22957,9 +22956,9 @@ imag part range: 0 .. 0 real part range: -1.03932 .. 1.03493 imag part range: -1.08496 .. 1.08496 -./tmp/meepFBAM2J/test_handle_cvector-0: 1.20s +./tmp/meepYM7cP9/test_handle_cvector-0: 16.27s -/tmp/meepFBAM2J/test_hermitian_eps-0 +/tmp/meepYM7cP9/test_hermitian_eps-0 ======================== Initializing eigensolver data Computing 10 bands with 1e-12 tolerance @@ -22997,7 +22996,7 @@ Vector3<0.33333333333333337, 0.33333333333333337, 0.0> Vector3<0.16666666666666669, 0.16666666666666669, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0034072399139404297 +elapsed time for initialization: 0.07009577751159668 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8, tm band 9, tm band 10 Solving for bands 2 to 10... @@ -27239,7 +27238,7 @@ iteration 1890: trace = 2.393039433651856 (8.96144e-11% change) Finished solving for bands 2 to 10 after 1890 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.265885, 0.356852, 0.36899, 0.503897, 0.506552, 0.539911, 0.635681, 0.645852, 0.660016 -elapsed time for k point: 12.512332677841187 +elapsed time for k point: 223.71239137649536 solve_kpoint (0.166667,0,0): Solving for bands 1 to 10... linmin: converged after 5 iterations. @@ -30536,7 +30535,7 @@ iteration 1452: trace = 2.412629747527517 (5.70428e-11% change) Finished solving for bands 1 to 10 after 1452 iterations. tmfreqs:, 2, 0.166667, 0, 0, 0.166667, 0.123306, 0.278292, 0.357366, 0.369461, 0.503797, 0.506642, 0.538217, 0.63557, 0.645595, 0.659431 -elapsed time for k point: 11.149043321609497 +elapsed time for k point: 188.64310598373413 solve_kpoint (0.333333,0,0): Solving for bands 1 to 10... linmin: converged after 4 iterations. @@ -33810,7 +33809,7 @@ iteration 1463: trace = 2.451789423162954 (8.10551e-11% change) Finished solving for bands 1 to 10 after 1463 iterations. tmfreqs:, 3, 0.333333, 0, 0, 0.333333, 0.194655, 0.331458, 0.361679, 0.377947, 0.502693, 0.506755, 0.527227, 0.633335, 0.644215, 0.653287 -elapsed time for k point: 11.323221445083618 +elapsed time for k point: 152.44713068008423 solve_kpoint (0.5,0,0): Solving for bands 1 to 10... linmin: converged after 4 iterations. @@ -36637,7 +36636,7 @@ iteration 1257: trace = 2.449292757577576 (7.28517e-11% change) Finished solving for bands 1 to 10 after 1257 iterations. tmfreqs:, 4, 0.5, 0, 0, 0.5, 0.208799, 0.348978, 0.365278, 0.443856, 0.477901, 0.506845, 0.509076, 0.617527, 0.63971, 0.64689 -elapsed time for k point: 12.661685705184937 +elapsed time for k point: 117.87190580368042 solve_kpoint (0.5,0.166667,0): Solving for bands 1 to 10... linmin: converged after 4 iterations. @@ -38966,7 +38965,7 @@ iteration 1035: trace = 2.48586519505634 (7.8086e-11% change) Finished solving for bands 1 to 10 after 1035 iterations. tmfreqs:, 5, 0.5, 0.166667, 0, 0.527046, 0.210673, 0.351103, 0.364915, 0.453355, 0.500502, 0.507018, 0.510125, 0.616821, 0.642478, 0.646894 -elapsed time for k point: 11.459135293960571 +elapsed time for k point: 86.12350511550903 solve_kpoint (0.5,0.333333,0): Solving for bands 1 to 10... linmin: converged after 5 iterations. @@ -40542,7 +40541,7 @@ iteration 696: trace = 2.578881665297254 (5.93926e-11% change) Finished solving for bands 1 to 10 after 696 iterations. tmfreqs:, 6, 0.5, 0.333333, 0, 0.600925, 0.214081, 0.353217, 0.365001, 0.471977, 0.507165, 0.51079, 0.563894, 0.615052, 0.646178, 0.648357 -elapsed time for k point: 7.066835165023804 +elapsed time for k point: 68.19681811332703 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 10... linmin: converged after 5 iterations. @@ -41690,7 +41689,7 @@ iteration 507: trace = 2.653860956900614 (6.66336e-11% change) Finished solving for bands 1 to 10 after 507 iterations. tmfreqs:, 7, 0.5, 0.5, 0, 0.707107, 0.215649, 0.353602, 0.365269, 0.480748, 0.507335, 0.512534, 0.60792, 0.619784, 0.648908, 0.650323 -elapsed time for k point: 3.883124589920044 +elapsed time for k point: 44.17159605026245 solve_kpoint (0.333333,0.333333,0): Solving for bands 1 to 10... linmin: converged after 5 iterations. @@ -43110,7 +43109,7 @@ iteration 624: trace = 2.532226604596985 (7.32015e-11% change) Finished solving for bands 1 to 10 after 624 iterations. tmfreqs:, 8, 0.333333, 0.333333, 0, 0.471405, 0.210879, 0.35463, 0.361245, 0.439486, 0.507022, 0.508252, 0.543815, 0.620599, 0.646589, 0.651154 -elapsed time for k point: 4.782995223999023 +elapsed time for k point: 48.83384108543396 solve_kpoint (0.166667,0.166667,0): Solving for bands 1 to 10... linmin: converged after 6 iterations. @@ -45057,7 +45056,7 @@ iteration 863: trace = 2.429159854303058 (6.45889e-11% change) Finished solving for bands 1 to 10 after 863 iterations. tmfreqs:, 9, 0.166667, 0.166667, 0, 0.235702, 0.162353, 0.295874, 0.356214, 0.372161, 0.504258, 0.506735, 0.537355, 0.633231, 0.645916, 0.65717 -elapsed time for k point: 6.6189680099487305 +elapsed time for k point: 72.6601951122284 solve_kpoint (0,0,0): Solving for bands 2 to 10... linmin: converged after 4 iterations. @@ -46436,7 +46435,7 @@ iteration 612: trace = 2.393039432060148 (9.63879e-11% change) Finished solving for bands 2 to 10 after 612 iterations. tmfreqs:, 10, 0, 0, 0, 0, 0, 0.265885, 0.356852, 0.36899, 0.503897, 0.506552, 0.539911, 0.635681, 0.645852, 0.660016 -.elapsed time for k point: 3.914459466934204 +.elapsed time for k point: 52.80414175987244 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.21564852630526718 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.26588497856380056 at Vector3<0.0, 0.0, 0.0> to 0.35463024054718184 at Vector3<0.33333333333333337, 0.33333333333333337, 0.0> Band 3 range: 0.3562142355910895 at Vector3<0.16666666666666669, 0.16666666666666669, 0.0> to 0.36527833517897584 at Vector3<0.5, 0.0, 0.0> @@ -46452,11 +46451,11 @@ Gap from band 3 (0.36527833517897584) to band 4 (0.3689901366641175), 1.0110202541652482% Gap from band 7 (0.6079200818062316) to band 8 (0.6150518764858982), 1.1663055119638421% Gap from band 8 (0.6356807846306177) to band 9 (0.6397097609322201), 0.6318027549474047% -total elapsed time for run: 85.37639451026917 +total elapsed time for run: 1055.5373306274414 done -/tmp/meepFBAM2J/test_hermitian_eps-0: 85.38s +/tmp/meepYM7cP9/test_hermitian_eps-0: 1055.58s -/tmp/meepFBAM2J/test_hole_slab-0 +/tmp/meepYM7cP9/test_hole_slab-0 ======================== Initializing eigensolver data Computing 9 bands with 1e-12 tolerance @@ -46490,7 +46489,7 @@ Initializing fields to random numbers... 1 k-points Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> -elapsed time for initialization: 0.12424325942993164 +elapsed time for initialization: 0.9845685958862305 solve_kpoint (-0.333333,0.333333,0): zevenfreqs:, k index, k1, k2, k3, kmag/2pi, zeven band 1, zeven band 2, zeven band 3, zeven band 4, zeven band 5, zeven band 6, zeven band 7, zeven band 8, zeven band 9 Solving for bands 1 to 9... @@ -46559,17 +46558,17 @@ iteration 31: trace = 2.187958069704338 (9.32646e-11% change) Finished solving for bands 1 to 9 after 31 iterations. zevenfreqs:, 1, -0.333333, 0.333333, 0, 0.666667, 0.265718, 0.356033, 0.35608, 0.513443, 0.529044, 0.529286, 0.586884, 0.587044, 0.59253 -elapsed time for k point: 27.61581516265869 -total elapsed time for run: 27.740251541137695 +elapsed time for k point: 206.26446628570557 +total elapsed time for run: 207.24923086166382 done Fixing h-field (band 9) phase by 0.0246538 + 0.999696i; max ampl. = 2.37913 -FOutputting fields to /tmp/meepFBAM2J/test_hole_slab-0-h.k01.b09.z.zeven.h5... +FOutputting fields to /tmp/meepYM7cP9/test_hole_slab-0-h.k01.b09.z.zeven.h5... eigensolver iterations for 1 kpoints: 31.0-31.0, mean = 31.0, median = 31.0 mean flops per iteration = 232048195.5483871 -mean time per iteration = 0.8948468239076676 s -/tmp/meepFBAM2J/test_hole_slab-0: 27.78s +mean time per iteration = 6.685459060053671 s +/tmp/meepYM7cP9/test_hole_slab-0: 207.35s -/tmp/meepFBAM2J/test_honey_rods-0 +/tmp/meepYM7cP9/test_honey_rods-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -46614,7 +46613,7 @@ Vector3<-0.1333333333333333, 0.1333333333333333, 0.0> Vector3<-0.06666666666666665, 0.06666666666666665, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0034444332122802734 +elapsed time for initialization: 0.02525043487548828 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -46700,7 +46699,7 @@ iteration 38: trace = 4.384870359114359 (2.58866e-11% change) Finished solving for bands 2 to 8 after 38 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.429848, 0.72559, 0.725871, 0.769398, 0.785279, 0.785658, 1.14928 -elapsed time for k point: 0.1817033290863037 +elapsed time for k point: 1.1219372749328613 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46774,7 +46773,7 @@ iteration 34: trace = 4.363900038828969 (4.22729e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tmfreqs:, 2, 0, 0.1, 0, 0.11547, 0.0718091, 0.426256, 0.719077, 0.721195, 0.746706, 0.789405, 0.817423, 1.1362 -elapsed time for k point: 0.19469404220581055 +elapsed time for k point: 1.2723057270050049 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -46813,7 +46812,7 @@ iteration 17: trace = 4.325994457593165 (2.52944e-11% change) Finished solving for bands 1 to 8 after 17 iterations. tmfreqs:, 3, 0, 0.2, 0, 0.23094, 0.141741, 0.415465, 0.686677, 0.711385, 0.749716, 0.79757, 0.853936, 1.10829 -elapsed time for k point: 0.09661078453063965 +elapsed time for k point: 0.604252815246582 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -46850,7 +46849,7 @@ iteration 16: trace = 4.298080976434063 (6.73664e-12% change) Finished solving for bands 1 to 8 after 16 iterations. tmfreqs:, 4, 0, 0.3, 0, 0.34641, 0.20751, 0.397084, 0.652562, 0.701411, 0.762486, 0.805503, 0.884623, 1.08016 -elapsed time for k point: 0.09319543838500977 +elapsed time for k point: 0.511831521987915 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46885,7 +46884,7 @@ iteration 15: trace = 4.286087121421343 (1.84429e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 5, 0, 0.4, 0, 0.46188, 0.265341, 0.370741, 0.628064, 0.694375, 0.774438, 0.810881, 0.90516, 1.06067 -elapsed time for k point: 0.08619332313537598 +elapsed time for k point: 0.5221881866455078 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46916,7 +46915,7 @@ iteration 13: trace = 4.283886820302826 (6.60968e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 6, 0, 0.5, 0, 0.57735, 0.29861, 0.348622, 0.619112, 0.691863, 0.779379, 0.812758, 0.912256, 1.05404 -elapsed time for k point: 0.07489943504333496 +elapsed time for k point: 0.46465611457824707 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46945,7 +46944,7 @@ iteration 12: trace = 4.287889499871684 (9.82448e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 7, -0.0666667, 0.466667, 0, 0.581187, 0.300268, 0.34895, 0.613584, 0.697444, 0.77731, 0.813624, 0.911843, 1.05612 -elapsed time for k point: 0.06940603256225586 +elapsed time for k point: 0.4601922035217285 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46978,7 +46977,7 @@ iteration 14: trace = 4.299904770939231 (1.5843e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 8, -0.133333, 0.433333, 0, 0.592546, 0.305133, 0.349455, 0.601266, 0.710158, 0.771875, 0.815569, 0.910763, 1.06226 -elapsed time for k point: 0.0808553695678711 +elapsed time for k point: 0.46570396423339844 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -47011,7 +47010,7 @@ iteration 14: trace = 4.319879224622893 (9.38781e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 9, -0.2, 0.4, 0, 0.61101, 0.312896, 0.348732, 0.588291, 0.724572, 0.764453, 0.817539, 0.909459, 1.0721 -elapsed time for k point: 0.081024169921875 +elapsed time for k point: 0.1636335849761963 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -47048,7 +47047,7 @@ iteration 16: trace = 4.347482286295499 (5.02571e-12% change) Finished solving for bands 1 to 8 after 16 iterations. tmfreqs:, 10, -0.266667, 0.366667, 0, 0.635959, 0.323089, 0.344682, 0.578717, 0.737675, 0.756131, 0.818898, 0.9085, 1.08513 -elapsed time for k point: 0.09209465980529785 +elapsed time for k point: 0.16382575035095215 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -47113,7 +47112,7 @@ iteration 28: trace = 4.381215657475528 (1.3096e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tmfreqs:, 11, -0.333333, 0.333333, 0, 0.666667, 0.335117, 0.335185, 0.575171, 0.747622, 0.747877, 0.819365, 0.908267, 1.10053 -elapsed time for k point: 0.1574242115020752 +elapsed time for k point: 0.5873672962188721 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47148,7 +47147,7 @@ iteration 15: trace = 4.322737319376866 (1.86153e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 12, -0.266667, 0.266667, 0, 0.533333, 0.29626, 0.362261, 0.589196, 0.732899, 0.756464, 0.817346, 0.906977, 1.07543 -elapsed time for k point: 0.08658194541931152 +elapsed time for k point: 1.0030310153961182 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47179,7 +47178,7 @@ iteration 13: trace = 4.30085149140595 (6.07146e-12% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 13, -0.2, 0.2, 0, 0.4, 0.235812, 0.389044, 0.624419, 0.723246, 0.753158, 0.811064, 0.894195, 1.07529 -elapsed time for k point: 0.07468485832214355 +elapsed time for k point: 0.7649202346801758 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47210,7 +47209,7 @@ iteration 13: trace = 4.317112896788794 (5.00757e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 14, -0.133333, 0.133333, 0, 0.266667, 0.162664, 0.41101, 0.66948, 0.720558, 0.745707, 0.801251, 0.86394, 1.09993 -elapsed time for k point: 0.07564258575439453 +elapsed time for k point: 0.9318132400512695 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -47247,7 +47246,7 @@ iteration 16: trace = 4.358297516212387 (8.2535e-11% change) Finished solving for bands 1 to 8 after 16 iterations. tmfreqs:, 15, -0.0666667, 0.0666667, 0, 0.133333, 0.0828005, 0.425068, 0.71283, 0.723369, 0.744337, 0.790724, 0.823156, 1.13248 -elapsed time for k point: 0.10771322250366211 +elapsed time for k point: 0.642815351486206 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -47448,7 +47447,7 @@ iteration 93: trace = 4.3848703591062 (1.54347e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.429848, 0.72559, 0.725871, 0.769398, 0.785279, 0.785658, 1.14928 -elapsed time for k point: 0.40782785415649414 +elapsed time for k point: 2.5409326553344727 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.3351167660354988 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> Band 2 range: 0.3351850759916969 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.42984811237816406 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.5751709345431458 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.7255897672261726 at Vector3<0.0, 0.0, 0.0> @@ -47461,7 +47460,7 @@ Gap from band 2 (0.42984811237816406) to band 3 (0.5751709345431458), 28.91941652452287% Gap from band 5 (0.7793792212092526) to band 6 (0.7852786984418488), 0.7540916335133131% Gap from band 7 (0.9122560439014189) to band 8 (1.0540350508135103), 14.420958045649535% -total elapsed time for run: 1.9665985107421875 +total elapsed time for run: 12.250716924667358 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -47505,7 +47504,7 @@ Vector3<-0.1333333333333333, 0.1333333333333333, 0.0> Vector3<-0.06666666666666665, 0.06666666666666665, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.002873659133911133 +elapsed time for initialization: 0.012577295303344727 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -47707,7 +47706,7 @@ iteration 91: trace = 6.466405545431552 (3.70028e-11% change) Finished solving for bands 2 to 8 after 91 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.727845, 0.788088, 0.920961, 0.922085, 1.01687, 1.01845, 1.24334 -elapsed time for k point: 0.40051770210266113 +elapsed time for k point: 4.700831651687622 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -47812,7 +47811,7 @@ iteration 50: trace = 6.367909049127847 (9.15808e-11% change) Finished solving for bands 1 to 8 after 50 iterations. tefreqs:, 2, 0, 0.1, 0, 0.11547, 0.10214, 0.723854, 0.784332, 0.900771, 0.902155, 1.03144, 1.03948, 1.2036 -elapsed time for k point: 0.2799339294433594 +elapsed time for k point: 1.827751874923706 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 9 iterations. @@ -47869,7 +47868,7 @@ iteration 26: trace = 6.307408527722556 (7.91663e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0, 0.2, 0, 0.23094, 0.203735, 0.707761, 0.769484, 0.867508, 0.869257, 1.05383, 1.07964, 1.17834 -elapsed time for k point: 0.14686822891235352 +elapsed time for k point: 0.5021865367889404 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47926,7 +47925,7 @@ iteration 26: trace = 6.281971560075125 (8.25125e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 4, 0, 0.3, 0, 0.34641, 0.304067, 0.663675, 0.75048, 0.840899, 0.85049, 1.07273, 1.11526, 1.16655 -elapsed time for k point: 0.14773917198181152 +elapsed time for k point: 0.33349037170410156 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47993,7 +47992,7 @@ iteration 31: trace = 6.282671766119807 (5.94459e-11% change) Finished solving for bands 1 to 8 after 31 iterations. tefreqs:, 5, 0, 0.4, 0, 0.46188, 0.401691, 0.590457, 0.741009, 0.822518, 0.84569, 1.08497, 1.13738, 1.16665 -elapsed time for k point: 0.18009710311889648 +elapsed time for k point: 0.5279324054718018 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48076,7 +48075,7 @@ iteration 39: trace = 6.294405703268611 (7.72979e-11% change) Finished solving for bands 1 to 8 after 39 iterations. tefreqs:, 6, 0, 0.5, 0, 0.57735, 0.478396, 0.520318, 0.738393, 0.816173, 0.844859, 1.08909, 1.14451, 1.17202 -elapsed time for k point: 0.25153422355651855 +elapsed time for k point: 2.4678595066070557 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48141,7 +48140,7 @@ iteration 30: trace = 6.296467689265774 (7.74559e-11% change) Finished solving for bands 1 to 8 after 30 iterations. tefreqs:, 7, -0.0666667, 0.466667, 0, 0.581187, 0.48205, 0.522761, 0.727295, 0.819868, 0.844497, 1.09131, 1.14544, 1.17197 -elapsed time for k point: 0.19646143913269043 +elapsed time for k point: 2.1791579723358154 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -48212,7 +48211,7 @@ iteration 33: trace = 6.301845550822877 (4.12952e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 8, -0.133333, 0.433333, 0, 0.592546, 0.492796, 0.529981, 0.69937, 0.826669, 0.843482, 1.09673, 1.14811, 1.17183 -elapsed time for k point: 0.2124006748199463 +elapsed time for k point: 1.151611566543579 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48285,7 +48284,7 @@ iteration 34: trace = 6.309184046353364 (7.8975e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 9, -0.2, 0.4, 0, 0.61101, 0.510012, 0.541662, 0.661523, 0.832379, 0.841947, 1.10264, 1.15222, 1.1717 -elapsed time for k point: 0.22054290771484375 +elapsed time for k point: 1.528348684310913 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48360,7 +48359,7 @@ iteration 35: trace = 6.318322876593963 (6.69966e-11% change) Finished solving for bands 1 to 8 after 35 iterations. tefreqs:, 10, -0.266667, 0.366667, 0, 0.635959, 0.532564, 0.557306, 0.617759, 0.836201, 0.840118, 1.10684, 1.15685, 1.1722 -elapsed time for k point: 0.6180503368377686 +elapsed time for k point: 1.2345359325408936 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -48517,7 +48516,7 @@ iteration 72: trace = 6.329316110445689 (8.94308e-11% change) Finished solving for bands 1 to 8 after 72 iterations. tefreqs:, 11, -0.333333, 0.333333, 0, 0.666667, 0.553509, 0.57602, 0.576336, 0.838242, 0.838556, 1.10835, 1.15937, 1.17498 -elapsed time for k point: 0.3999006748199463 +elapsed time for k point: 5.192939043045044 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48728,7 +48727,7 @@ iteration 101: trace = 6.29859486165409 (6.32722e-11% change) Finished solving for bands 1 to 8 after 101 iterations. tefreqs:, 12, -0.266667, 0.266667, 0, 0.533333, 0.461593, 0.620594, 0.628556, 0.836746, 0.840202, 1.10228, 1.15102, 1.16591 -elapsed time for k point: 0.5968389511108398 +elapsed time for k point: 5.625737905502319 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48783,7 +48782,7 @@ iteration 25: trace = 6.28260855311304 (8.70845e-11% change) Finished solving for bands 1 to 8 after 25 iterations. tefreqs:, 13, -0.2, 0.2, 0, 0.4, 0.350141, 0.666671, 0.698454, 0.841979, 0.843343, 1.08599, 1.12874, 1.16367 -elapsed time for k point: 0.1631622314453125 +elapsed time for k point: 1.2600927352905273 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48836,7 +48835,7 @@ iteration 24: trace = 6.296830790289763 (6.42067e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 14, -0.133333, 0.133333, 0, 0.266667, 0.234979, 0.703081, 0.756416, 0.858378, 0.861716, 1.0625, 1.09087, 1.1734 -elapsed time for k point: 0.15746712684631348 +elapsed time for k point: 1.2359702587127686 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48893,7 +48892,7 @@ iteration 26: trace = 6.356049883130337 (5.77395e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 15, -0.0666667, 0.0666667, 0, 0.133333, 0.117907, 0.722467, 0.782825, 0.895483, 0.896999, 1.03533, 1.04486, 1.19885 -elapsed time for k point: 0.16996049880981445 +elapsed time for k point: 0.6852867603302002 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -49042,7 +49041,7 @@ iteration 67: trace = 6.466405545350629 (9.26307e-11% change) Finished solving for bands 2 to 8 after 67 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.727845, 0.788088, 0.920961, 0.922085, 1.01687, 1.01845, 1.24334 -.elapsed time for k point: 0.5965502262115479 +.elapsed time for k point: 2.0801494121551514 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.5535093489972591 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> Band 2 range: 0.5203183590840936 at Vector3<0.0, 0.5, 0.0> to 0.7278447515454928 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.5763358596513117 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.7880878930618376 at Vector3<0.0, 0.0, 0.0> @@ -49054,11 +49053,11 @@ Gap from band 3 (0.7880878930618376) to band 4 (0.8161730293674928), 3.5013177610941177% Gap from band 5 (0.9220849425898029) to band 6 (1.016865668391553), 9.776497169649813% Gap from band 7 (1.1593702273707196) to band 8 (1.1636719050364384), 0.370348656678157% -total elapsed time for run: 4.742814064025879 +total elapsed time for run: 32.56632208824158 done -/tmp/meepFBAM2J/test_honey_rods-0: 6.71s +/tmp/meepYM7cP9/test_honey_rods-0: 44.83s -/tmp/meepFBAM2J/test_line_defect-0 +/tmp/meepYM7cP9/test_line_defect-0 ======================== Initializing eigensolver data Computing 12 bands with 1e-12 tolerance @@ -49105,7 +49104,7 @@ Vector3<0.30000000000000016, 1.0500000000000003, 0.0> Vector3<0.4000000000000002, 1.4000000000000004, 0.0> Vector3<0.5000000000000002, 1.7500000000000004, 0.0> -elapsed time for initialization: 0.022919416427612305 +elapsed time for initialization: 0.07856535911560059 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8, tm band 9, tm band 10, tm band 11, tm band 12 Solving for bands 2 to 7... @@ -49302,7 +49301,7 @@ Finished solving for bands 8 to 12 after 76 iterations. Finished k-point with 39.6667 mean iterations/band. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.100888, 0.110544, 0.191438, 0.209077, 0.252769, 0.337337, 0.453613, 0.461172, 0.496485, 0.499488, 0.545123 -elapsed time for k point: 2.506809949874878 +elapsed time for k point: 25.684725761413574 Fixing e-field (band 1) phase by 1 + -0i; max ampl. = 0 Fixing e-field (band 2) phase by 0.934778 + -0.355231i; max ampl. = 0.36443 Fixing e-field (band 3) phase by 0.41377 + -0.910381i; max ampl. = 0.363694 @@ -49315,18 +49314,18 @@ Fixing e-field (band 10) phase by 0.833535 + -0.552467i; max ampl. = 0.514872 Fixing e-field (band 11) phase by 0.701379 + -0.712788i; max ampl. = 0.525048 Fixing e-field (band 12) phase by -0.711256 + 0.702933i; max ampl. = 0.596428 -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b01.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b02.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b03.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b04.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b05.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b06.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b07.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b08.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b09.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b10.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b11.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k01.b12.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b01.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b02.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b03.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b04.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b05.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b06.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b07.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b08.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b09.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b10.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b11.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k01.b12.z.tm.h5... solve_kpoint (0.1,0.35,0): Solving for bands 1 to 6... linmin: converged after 6 iterations. @@ -49424,7 +49423,7 @@ Finished solving for bands 7 to 12 after 37 iterations. Finished k-point with 22.5 mean iterations/band. tmfreqs:, 2, 0.1, 0.35, 0, 0.1, 0.0643286, 0.117273, 0.128193, 0.198551, 0.216266, 0.255606, 0.34632, 0.457251, 0.464418, 0.494572, 0.497876, 0.533413 -elapsed time for k point: 1.3730783462524414 +elapsed time for k point: 13.463261127471924 Fixing e-field (band 1) phase by -1 + 2.71662e-09i; max ampl. = 0.279221 Fixing e-field (band 2) phase by 0.0662269 + 0.997805i; max ampl. = 0.368961 Fixing e-field (band 3) phase by 1 + -3.08243e-07i; max ampl. = 0.357513 @@ -49437,18 +49436,18 @@ Fixing e-field (band 10) phase by 1 + 8.06373e-05i; max ampl. = 0.50134 Fixing e-field (band 11) phase by 2.03311e-05 + 1i; max ampl. = 0.518018 Fixing e-field (band 12) phase by -0.000314767 + -1i; max ampl. = 0.377816 -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b01.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b02.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b03.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b04.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b05.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b06.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b07.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b08.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b09.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b10.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b11.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k02.b12.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b01.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b02.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b03.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b04.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b05.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b06.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b07.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b08.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b09.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b10.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b11.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k02.b12.z.tm.h5... solve_kpoint (0.2,0.7,0): Solving for bands 1 to 6... linmin: converged after 5 iterations. @@ -49538,7 +49537,7 @@ Finished solving for bands 7 to 12 after 32 iterations. Finished k-point with 20 mean iterations/band. tmfreqs:, 3, 0.2, 0.7, 0, 0.2, 0.12511, 0.154647, 0.167476, 0.216994, 0.234024, 0.262757, 0.372785, 0.466507, 0.471319, 0.486474, 0.490761, 0.511423 -elapsed time for k point: 3.053178310394287 +elapsed time for k point: 7.146764755249023 Fixing e-field (band 1) phase by 1 + -6.65617e-16i; max ampl. = 0.316626 Fixing e-field (band 2) phase by 6.78641e-12 + 1i; max ampl. = 0.383063 Fixing e-field (band 3) phase by 1 + -1.04398e-14i; max ampl. = 0.3761 @@ -49551,18 +49550,18 @@ Fixing e-field (band 10) phase by -1 + 3.8366e-10i; max ampl. = 0.454743 Fixing e-field (band 11) phase by 4.81344e-08 + 1i; max ampl. = 0.493615 Fixing e-field (band 12) phase by -1.96432e-06 + -1i; max ampl. = 0.473136 -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b01.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b02.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b03.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b04.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b05.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b06.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b07.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b08.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b09.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b10.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b11.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k03.b12.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b01.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b02.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b03.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b04.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b05.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b06.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b07.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b08.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b09.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b10.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b11.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k03.b12.z.tm.h5... solve_kpoint (0.3,1.05,0): Solving for bands 1 to 6... linmin: converged after 5 iterations. @@ -49784,7 +49783,7 @@ Finished solving for bands 7 to 12 after 95 iterations. Finished k-point with 51.5 mean iterations/band. tmfreqs:, 4, 0.3, 1.05, 0, 0.3, 0.179731, 0.197126, 0.209614, 0.239781, 0.253491, 0.270127, 0.412201, 0.46839, 0.470281, 0.47669, 0.478853, 0.489567 -elapsed time for k point: 4.135879278182983 +elapsed time for k point: 13.520308494567871 Fixing e-field (band 1) phase by 1 + -2.72416e-17i; max ampl. = 0.362092 Fixing e-field (band 2) phase by -1.83705e-11 + -1i; max ampl. = 0.407764 Fixing e-field (band 3) phase by -1 + -3.46211e-16i; max ampl. = 0.420136 @@ -49797,18 +49796,18 @@ Fixing e-field (band 10) phase by 1 + -1.34814e-12i; max ampl. = 0.483552 Fixing e-field (band 11) phase by -5.47238e-11 + 1i; max ampl. = 0.523494 Fixing e-field (band 12) phase by -1 + -6.896e-11i; max ampl. = 0.423458 -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b01.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b02.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b03.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b04.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b05.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b06.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b07.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b08.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b09.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b10.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b11.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k04.b12.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b01.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b02.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b03.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b04.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b05.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b06.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b07.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b08.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b09.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b10.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b11.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k04.b12.z.tm.h5... solve_kpoint (0.4,1.4,0): Solving for bands 1 to 6... linmin: converged after 5 iterations. @@ -49970,7 +49969,7 @@ Finished solving for bands 7 to 12 after 67 iterations. Finished k-point with 38 mean iterations/band. tmfreqs:, 5, 0.4, 1.4, 0, 0.4, 0.225148, 0.234786, 0.243351, 0.257936, 0.264707, 0.270821, 0.441523, 0.454532, 0.455044, 0.464121, 0.471551, 0.472447 -elapsed time for k point: 2.402693510055542 +elapsed time for k point: 16.66835308074951 Fixing e-field (band 1) phase by 1 + -9.69749e-17i; max ampl. = 0.407996 Fixing e-field (band 2) phase by -6.32811e-12 + 1i; max ampl. = 0.441101 Fixing e-field (band 3) phase by -1 + -4.58358e-16i; max ampl. = 0.464954 @@ -49983,18 +49982,18 @@ Fixing e-field (band 10) phase by 2.15222e-13 + 1i; max ampl. = 0.518507 Fixing e-field (band 11) phase by -1 + 1.55569e-12i; max ampl. = 0.471405 Fixing e-field (band 12) phase by -5.02433e-14 + -1i; max ampl. = 0.443866 -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b01.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b02.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b03.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b04.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b05.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b06.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b07.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b08.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b09.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b10.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b11.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k05.b12.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b01.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b02.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b03.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b04.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b05.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b06.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b07.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b08.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b09.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b10.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b11.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k05.b12.z.tm.h5... solve_kpoint (0.5,1.75,0): Solving for bands 1 to 6... linmin: converged after 5 iterations. @@ -50050,7 +50049,7 @@ Finished solving for bands 7 to 12 after 15 iterations. Finished k-point with 12 mean iterations/band. tmfreqs:, 6, 0.5, 1.75, 0, 0.5, 0.25635, 0.256978, 0.258342, 0.259571, 0.260868, 0.261719, 0.442498, 0.448263, 0.451495, 0.456403, 0.462907, 0.46569 -elapsed time for k point: 0.6238670349121094 +elapsed time for k point: 3.939737319946289 Fixing e-field (band 1) phase by 1 + -1.74815e-16i; max ampl. = 0.422882 Fixing e-field (band 2) phase by 3.28432e-12 + -1i; max ampl. = 0.466091 Fixing e-field (band 3) phase by -1 + -4.06835e-16i; max ampl. = 0.462198 @@ -50063,18 +50062,18 @@ Fixing e-field (band 10) phase by -9.38422e-13 + 1i; max ampl. = 0.472551 Fixing e-field (band 11) phase by 1 + 4.53592e-16i; max ampl. = 0.507635 Fixing e-field (band 12) phase by 5.92032e-13 + 1i; max ampl. = 0.465525 -..Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b01.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b02.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b03.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b04.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b05.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b06.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b07.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b08.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b09.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b10.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b11.z.tm.h5... -Outputting fields to /tmp/meepFBAM2J/test_line_defect-0-e.k06.b12.z.tm.h5... +..Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b01.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b02.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b03.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b04.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b05.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b06.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b07.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b08.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b09.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b10.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b11.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_line_defect-0-e.k06.b12.z.tm.h5... Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.25635010535444464 at Vector3<0.5000000000000002, 1.7500000000000004, 0.0> Band 2 range: 0.10088801014542104 at Vector3<0.0, 0.0, 0.0> to 0.25697767129278243 at Vector3<0.5000000000000002, 1.7500000000000004, 0.0> Band 3 range: 0.11054374616923925 at Vector3<0.0, 0.0, 0.0> to 0.25834187991797375 at Vector3<0.5000000000000002, 1.7500000000000004, 0.0> @@ -50089,15 +50088,15 @@ Band 12 range: 0.46569046397212355 at Vector3<0.5000000000000002, 1.7500000000000004, 0.0> to 0.5451229846661457 at Vector3<0.0, 0.0, 0.0> Gap from band 6 (0.27082126366760045) to band 7 (0.3373371031125568), 21.874512652721958% Gap from band 7 (0.44249766491694126) to band 8 (0.44826277655382385), 1.294424711399087% -total elapsed time for run: 14.325102806091309 +total elapsed time for run: 81.51580381393433 done -/tmp/meepFBAM2J/test_line_defect-0: 14.35s +/tmp/meepYM7cP9/test_line_defect-0: 81.55s -/tmp/meepFBAM2J/test_list_split-0 +/tmp/meepYM7cP9/test_list_split-0 ======================== -/tmp/meepFBAM2J/test_list_split-0: 0.00s +/tmp/meepYM7cP9/test_list_split-0: 0.00s -/tmp/meepFBAM2J/test_load_and_save_eigenvectors-0 +/tmp/meepYM7cP9/test_load_and_save_eigenvectors-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -50140,7 +50139,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0017392635345458984 +elapsed time for initialization: 0.0036067962646484375 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -50251,7 +50250,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.1431887149810791 +elapsed time for k point: 0.3132319450378418 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -50502,7 +50501,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.4274742603302002 +elapsed time for k point: 1.709820032119751 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50559,7 +50558,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09351849555969238 +elapsed time for k point: 0.5476655960083008 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50612,7 +50611,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08693289756774902 +elapsed time for k point: 0.4531693458557129 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50673,7 +50672,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10065364837646484 +elapsed time for k point: 0.5881786346435547 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50766,7 +50765,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15633082389831543 +elapsed time for k point: 0.4471316337585449 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -50837,7 +50836,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11779046058654785 +elapsed time for k point: 0.5565545558929443 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50898,7 +50897,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10087394714355469 +elapsed time for k point: 0.452559232711792 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50951,7 +50950,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08649444580078125 +elapsed time for k point: 0.25873851776123047 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51003,7 +51002,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08308053016662598 +elapsed time for k point: 0.26467180252075195 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51055,7 +51054,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08287858963012695 +elapsed time for k point: 0.2571866512298584 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51096,7 +51095,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06595253944396973 +elapsed time for k point: 0.26087450981140137 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51143,7 +51142,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07596063613891602 +elapsed time for k point: 0.2605445384979248 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51206,7 +51205,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10474896430969238 +elapsed time for k point: 0.587780237197876 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51279,7 +51278,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12509679794311523 +elapsed time for k point: 1.1300523281097412 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -51474,7 +51473,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.2534360885620117 +elapsed time for k point: 2.1834022998809814 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -51486,7 +51485,7 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.1076347827911377 +total elapsed time for run: 10.2861328125 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -51528,7 +51527,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.001661062240600586 +elapsed time for initialization: 0.0040171146392822266 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -51639,7 +51638,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.14235424995422363 +elapsed time for k point: 0.3811626434326172 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -51890,7 +51889,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.5603303909301758 +elapsed time for k point: 2.3714559078216553 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51947,7 +51946,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09357333183288574 +elapsed time for k point: 0.5527517795562744 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52000,7 +51999,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08678412437438965 +elapsed time for k point: 0.5256180763244629 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52061,7 +52060,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10442590713500977 +elapsed time for k point: 0.6432089805603027 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52154,7 +52153,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15807199478149414 +elapsed time for k point: 1.1856358051300049 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -52225,7 +52224,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11847925186157227 +elapsed time for k point: 0.8976955413818359 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52286,7 +52285,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10109901428222656 +elapsed time for k point: 0.5878384113311768 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52339,7 +52338,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08765578269958496 +elapsed time for k point: 0.2434237003326416 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52391,7 +52390,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08394098281860352 +elapsed time for k point: 0.20825910568237305 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52443,7 +52442,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08264899253845215 +elapsed time for k point: 0.5133035182952881 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52484,7 +52483,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06575560569763184 +elapsed time for k point: 0.278120756149292 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52531,7 +52530,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07682013511657715 +elapsed time for k point: 0.2951321601867676 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52594,7 +52593,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10463523864746094 +elapsed time for k point: 0.2977938652038574 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52667,7 +52666,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12155342102050781 +elapsed time for k point: 0.6010258197784424 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -52862,7 +52861,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -.elapsed time for k point: 0.25234460830688477 +.elapsed time for k point: 1.0137693881988525 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -52874,11 +52873,11 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.24359393119812 +total elapsed time for run: 10.60319185256958 done -/tmp/meepFBAM2J/test_load_and_save_eigenvectors-0: 4.36s +/tmp/meepYM7cP9/test_load_and_save_eigenvectors-0: 20.90s -/tmp/meepFBAM2J/test_maximize_first_tm_gap-0 +/tmp/meepYM7cP9/test_maximize_first_tm_gap-0 ======================== Initializing eigensolver data Computing 2 bands with 1e-12 tolerance @@ -52921,7 +52920,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0011801719665527344 +elapsed time for initialization: 0.0025022029876708984 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2 Solving for bands 2 to 2... @@ -52960,7 +52959,7 @@ iteration 16: trace = 0.2090835261705099 (4.52806e-11% change) Finished solving for bands 2 to 2 after 16 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.457257 -elapsed time for k point: 0.0044171810150146484 +elapsed time for k point: 0.012142181396484375 solve_kpoint (0.1,0,0): Solving for bands 1 to 2... linmin: converged after 10 iterations. @@ -53027,7 +53026,7 @@ iteration 30: trace = 0.2014046501599139 (1.93347e-11% change) Finished solving for bands 1 to 2 after 30 iterations. tmfreqs:, 2, 0.1, 0, 0, 0.1, 0.0554835, 0.445338 -elapsed time for k point: 0.01500558853149414 +elapsed time for k point: 0.048548221588134766 solve_kpoint (0.2,0,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53050,7 +53049,7 @@ iteration 9: trace = 0.1879007300173177 (4.35018e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 3, 0.2, 0, 0, 0.2, 0.108796, 0.4196 -elapsed time for k point: 0.004712581634521484 +elapsed time for k point: 0.01384735107421875 solve_kpoint (0.3,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53073,7 +53072,7 @@ iteration 9: trace = 0.1768571842568802 (4.04899e-12% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 4, 0.3, 0, 0, 0.3, 0.157121, 0.39009 -elapsed time for k point: 0.0046842098236083984 +elapsed time for k point: 0.013340950012207031 solve_kpoint (0.4,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53094,7 +53093,7 @@ iteration 8: trace = 0.170163043677122 (4.09247e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 5, 0.4, 0, 0, 0.4, 0.195165, 0.36342 -elapsed time for k point: 0.004216670989990234 +elapsed time for k point: 0.011629104614257812 solve_kpoint (0.5,0,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53115,7 +53114,7 @@ iteration 8: trace = 0.1679542017748686 (3.77942e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 6, 0.5, 0, 0, 0.5, 0.211216, 0.351201 -elapsed time for k point: 0.00422215461730957 +elapsed time for k point: 0.011714696884155273 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 2... linmin: converged after 3 iterations. @@ -53136,7 +53135,7 @@ iteration 8: trace = 0.1727422479677606 (9.46383e-12% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.214395, 0.356057 -elapsed time for k point: 0.004204988479614258 +elapsed time for k point: 0.011918067932128906 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53157,7 +53156,7 @@ iteration 8: trace = 0.1859937688378513 (2.16829e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.223034, 0.36912 -elapsed time for k point: 0.004259824752807617 +elapsed time for k point: 0.014951467514038086 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53178,7 +53177,7 @@ iteration 8: trace = 0.2041420413289724 (7.57581e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.234535, 0.38618 -elapsed time for k point: 0.00420689582824707 +elapsed time for k point: 0.03287863731384277 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -53201,7 +53200,7 @@ iteration 9: trace = 0.2207583578967242 (6.00981e-12% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.244797, 0.40104 -elapsed time for k point: 0.0046923160552978516 +elapsed time for k point: 0.05050039291381836 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53224,7 +53223,7 @@ iteration 9: trace = 0.2277122843842428 (1.05799e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.249029, 0.407058 -elapsed time for k point: 0.0046863555908203125 +elapsed time for k point: 0.050460100173950195 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53266,7 +53265,7 @@ iteration 17: trace = 0.2194624955004418 (3.56774e-11% change) Finished solving for bands 1 to 2 after 17 iterations. tmfreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.239439, 0.402656 -elapsed time for k point: 0.008544445037841797 +elapsed time for k point: 0.0708458423614502 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53289,7 +53288,7 @@ iteration 9: trace = 0.2042021396245495 (5.38251e-12% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.206339, 0.402028 -elapsed time for k point: 0.0046844482421875 +elapsed time for k point: 0.03741931915283203 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53312,7 +53311,7 @@ iteration 9: trace = 0.1959313854307186 (4.13646e-12% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.149555, 0.416611 -elapsed time for k point: 0.004707813262939453 +elapsed time for k point: 0.025887012481689453 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 2... linmin: converged after 8 iterations. @@ -53337,7 +53336,7 @@ iteration 10: trace = 0.2007748484301815 (1.08658e-11% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.0779669, 0.441244 -elapsed time for k point: 0.005228281021118164 +elapsed time for k point: 0.027520418167114258 solve_kpoint (0,0,0): Solving for bands 2 to 2... linmin: converged after 6 iterations. @@ -53366,11 +53365,11 @@ iteration 12: trace = 0.2090835122571492 (3.45412e-11% change) Finished solving for bands 2 to 2 after 12 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.457257 -elapsed time for k point: 0.003257274627685547 +elapsed time for k point: 0.03737282752990723 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.24902949992221993 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.3512008353051182 at Vector3<0.5, 0.0, 0.0> to 0.4572565211897041 at Vector3<0.0, 0.0, 0.0> Gap from band 1 (0.24902949992221993) to band 2 (0.3512008353051182), 34.0440425571629% -total elapsed time for run: 0.08724331855773926 +total elapsed time for run: 0.4841771125793457 done Initializing eigensolver data Computing 2 bands with 1e-12 tolerance @@ -53412,7 +53411,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0016117095947265625 +elapsed time for initialization: 0.016106605529785156 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2 Solving for bands 2 to 2... @@ -53453,7 +53452,7 @@ iteration 17: trace = 0.1326529296620272 (9.96166e-11% change) Finished solving for bands 2 to 2 after 17 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.364215 -elapsed time for k point: 0.004621028900146484 +elapsed time for k point: 0.04166126251220703 solve_kpoint (0.1,0,0): Solving for bands 1 to 2... linmin: converged after 9 iterations. @@ -53513,7 +53512,7 @@ iteration 27: trace = 0.1274079622121579 (4.272e-11% change) Finished solving for bands 1 to 2 after 27 iterations. tmfreqs:, 2, 0.1, 0, 0, 0.1, 0.0438278, 0.354242 -elapsed time for k point: 0.013500213623046875 +elapsed time for k point: 0.15378808975219727 solve_kpoint (0.2,0,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53536,7 +53535,7 @@ iteration 9: trace = 0.1169623869301468 (5.35594e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 3, 0.2, 0, 0, 0.2, 0.086595, 0.330853 -elapsed time for k point: 0.004720926284790039 +elapsed time for k point: 0.0420382022857666 solve_kpoint (0.3,0,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53559,7 +53558,7 @@ iteration 9: trace = 0.1074794489925547 (2.82774e-12% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 4, 0.3, 0, 0, 0.3, 0.126861, 0.302301 -elapsed time for k point: 0.00469660758972168 +elapsed time for k point: 0.0620112419128418 solve_kpoint (0.4,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53580,7 +53579,7 @@ iteration 8: trace = 0.1013401281478576 (3.11955e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 5, 0.4, 0, 0, 0.4, 0.161288, 0.274456 -elapsed time for k point: 0.0042188167572021484 +elapsed time for k point: 0.04950690269470215 solve_kpoint (0.5,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53601,7 +53600,7 @@ iteration 8: trace = 0.09924540234965111 (1.03896e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 6, 0.5, 0, 0, 0.5, 0.177897, 0.259996 -elapsed time for k point: 0.004221439361572266 +elapsed time for k point: 0.026505470275878906 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53622,7 +53621,7 @@ iteration 8: trace = 0.1023441112106413 (2.08823e-12% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.18095, 0.263821 -elapsed time for k point: 0.004224061965942383 +elapsed time for k point: 0.016771793365478516 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53643,7 +53642,7 @@ iteration 8: trace = 0.111100487504477 (9.10609e-12% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.189456, 0.274239 -elapsed time for k point: 0.004224061965942383 +elapsed time for k point: 0.03374981880187988 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53664,7 +53663,7 @@ iteration 8: trace = 0.1236552584709827 (3.22997e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.201452, 0.288223 -elapsed time for k point: 0.004210233688354492 +elapsed time for k point: 0.024077892303466797 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53687,7 +53686,7 @@ iteration 9: trace = 0.1360211172747792 (1.04475e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.213244, 0.300912 -elapsed time for k point: 0.004675626754760742 +elapsed time for k point: 0.03244137763977051 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53710,7 +53709,7 @@ iteration 9: trace = 0.1415827248187514 (3.31304e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.218623, 0.306246 -elapsed time for k point: 0.00469970703125 +elapsed time for k point: 0.0296022891998291 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53760,7 +53759,7 @@ iteration 21: trace = 0.1366069801386999 (1.81235e-11% change) Finished solving for bands 1 to 2 after 21 iterations. tmfreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.206544, 0.306507 -elapsed time for k point: 0.010456085205078125 +elapsed time for k point: 0.05259394645690918 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53783,7 +53782,7 @@ iteration 9: trace = 0.1283044775563506 (4.1686e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.171233, 0.314617 -elapsed time for k point: 0.004680633544921875 +elapsed time for k point: 0.013848066329956055 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53806,7 +53805,7 @@ iteration 9: trace = 0.125065286647159 (9.21004e-12% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.120346, 0.332539 -elapsed time for k point: 0.004705190658569336 +elapsed time for k point: 0.029611587524414062 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53829,7 +53828,7 @@ iteration 9: trace = 0.1287431504622698 (9.99038e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.0617389, 0.353456 -elapsed time for k point: 0.004687786102294922 +elapsed time for k point: 0.030019283294677734 solve_kpoint (0,0,0): Solving for bands 2 to 2... linmin: converged after 4 iterations. @@ -53860,11 +53859,11 @@ iteration 13: trace = 0.1326529452608121 (4.34162e-11% change) Finished solving for bands 2 to 2 after 13 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.364216 -elapsed time for k point: 0.003498554229736328 +elapsed time for k point: 0.022274494171142578 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.21862256910517538 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.25999614437474894 at Vector3<0.5, 0.0, 0.0> to 0.3642155203458691 at Vector3<0.0, 0.0, 0.0> Gap from band 1 (0.21862256910517538) to band 2 (0.25999614437474894), 17.288741164655264% -total elapsed time for run: 0.08797478675842285 +total elapsed time for run: 0.6788549423217773 done Initializing eigensolver data Computing 2 bands with 1e-12 tolerance @@ -53906,7 +53905,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0011525154113769531 +elapsed time for initialization: 0.002791166305541992 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2 Solving for bands 2 to 2... @@ -53953,7 +53952,7 @@ iteration 20: trace = 0.2982519551490028 (5.19652e-11% change) Finished solving for bands 2 to 2 after 20 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.546124 -elapsed time for k point: 0.0053730010986328125 +elapsed time for k point: 0.03486180305480957 solve_kpoint (0.1,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53990,7 +53989,7 @@ iteration 16: trace = 0.2795911378478675 (6.11119e-11% change) Finished solving for bands 1 to 2 after 16 iterations. tmfreqs:, 2, 0.1, 0, 0, 0.1, 0.0654224, 0.524701 -elapsed time for k point: 0.008203744888305664 +elapsed time for k point: 0.053064584732055664 solve_kpoint (0.2,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54015,7 +54014,7 @@ iteration 10: trace = 0.2611842409470009 (6.08279e-11% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 3, 0.2, 0, 0, 0.2, 0.128149, 0.494734 -elapsed time for k point: 0.0052187442779541016 +elapsed time for k point: 0.014113187789916992 solve_kpoint (0.3,0,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54038,7 +54037,7 @@ iteration 9: trace = 0.2490993774400128 (1.40394e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 4, 0.3, 0, 0, 0.3, 0.184564, 0.463719 -elapsed time for k point: 0.004719257354736328 +elapsed time for k point: 0.02695941925048828 solve_kpoint (0.4,0,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54059,7 +54058,7 @@ iteration 8: trace = 0.242445714489984 (6.61933e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 5, 0.4, 0, 0, 0.4, 0.228088, 0.436373 -elapsed time for k point: 0.00422358512878418 +elapsed time for k point: 0.2712864875793457 solve_kpoint (0.5,0,0): Solving for bands 1 to 2... linmin: converged after 8 iterations. @@ -54080,7 +54079,7 @@ iteration 8: trace = 0.2403442724329473 (2.85473e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 6, 0.5, 0, 0, 0.5, 0.245908, 0.424115 -elapsed time for k point: 0.004201650619506836 +elapsed time for k point: 0.03664422035217285 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54101,7 +54100,7 @@ iteration 8: trace = 0.2478135698278215 (2.66564e-12% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.249363, 0.43085 -elapsed time for k point: 0.00421142578125 +elapsed time for k point: 0.024561643600463867 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54122,7 +54121,7 @@ iteration 8: trace = 0.2687921840070472 (1.5138e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.258652, 0.449323 -elapsed time for k point: 0.004207134246826172 +elapsed time for k point: 0.026540279388427734 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54143,7 +54142,7 @@ iteration 8: trace = 0.2984106619036122 (7.5581e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.270746, 0.474454 -elapsed time for k point: 0.004223823547363281 +elapsed time for k point: 0.026142120361328125 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 2... linmin: converged after 8 iterations. @@ -54166,7 +54165,7 @@ iteration 9: trace = 0.3267691033102512 (4.28095e-12% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.281204, 0.497688 -elapsed time for k point: 0.004692792892456055 +elapsed time for k point: 0.03142857551574707 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54189,7 +54188,7 @@ iteration 9: trace = 0.3391341088633693 (2.86121e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.285404, 0.507621 -elapsed time for k point: 0.004669904708862305 +elapsed time for k point: 0.022092342376708984 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54228,7 +54227,7 @@ iteration 17: trace = 0.3215197827688707 (6.91127e-11% change) Finished solving for bands 1 to 2 after 17 iterations. tmfreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.275795, 0.495436 -elapsed time for k point: 0.008712530136108398 +elapsed time for k point: 0.07659029960632324 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54251,7 +54250,7 @@ iteration 9: trace = 0.2901214013723645 (2.05688e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.240471, 0.48197 -elapsed time for k point: 0.0047414302825927734 +elapsed time for k point: 0.04016900062561035 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54276,7 +54275,7 @@ iteration 10: trace = 0.270860725885171 (6.02534e-12% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.175771, 0.489863 -elapsed time for k point: 0.005197048187255859 +elapsed time for k point: 0.03732562065124512 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 2... linmin: converged after 9 iterations. @@ -54303,7 +54302,7 @@ iteration 11: trace = 0.2750943676881151 (3.41024e-12% change) Finished solving for bands 1 to 2 after 11 iterations. tmfreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.0919053, 0.51638 -elapsed time for k point: 0.00570225715637207 +elapsed time for k point: 0.18997645378112793 solve_kpoint (0,0,0): Solving for bands 2 to 2... linmin: converged after 8 iterations. @@ -54340,11 +54339,11 @@ iteration 16: trace = 0.2982519551492238 (9.21674e-11% change) Finished solving for bands 2 to 2 after 16 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.546124 -elapsed time for k point: 0.004728555679321289 +elapsed time for k point: 0.040802001953125 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.28540381057856934 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.42411505161943935 at Vector3<0.5, 0.0, 0.0> to 0.5461244868610301 at Vector3<0.0, 0.0, 0.0> Gap from band 1 (0.28540381057856934) to band 2 (0.42411505161943935), 39.10008554562127% -total elapsed time for run: 0.0845649242401123 +total elapsed time for run: 0.9575550556182861 done Initializing eigensolver data Computing 2 bands with 1e-12 tolerance @@ -54386,7 +54385,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0013015270233154297 +elapsed time for initialization: 0.014998435974121094 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2 Solving for bands 2 to 2... @@ -54421,7 +54420,7 @@ iteration 14: trace = 0.3025956959406486 (2.01428e-11% change) Finished solving for bands 2 to 2 after 14 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.550087 -elapsed time for k point: 0.003894805908203125 +elapsed time for k point: 0.03894972801208496 solve_kpoint (0.1,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54446,7 +54445,7 @@ iteration 10: trace = 0.3009297177018313 (7.17386e-11% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 2, 0.1, 0, 0, 0.1, 0.0721945, 0.543799 -elapsed time for k point: 0.00522160530090332 +elapsed time for k point: 0.02704024314880371 solve_kpoint (0.2,0,0): Solving for bands 1 to 2... linmin: converged after 8 iterations. @@ -54471,7 +54470,7 @@ iteration 10: trace = 0.2969598361818406 (3.31617e-11% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 3, 0.2, 0, 0, 0.2, 0.141724, 0.526188 -elapsed time for k point: 0.0053217411041259766 +elapsed time for k point: 0.03584599494934082 solve_kpoint (0.3,0,0): Solving for bands 1 to 2... linmin: converged after 10 iterations. @@ -54496,7 +54495,7 @@ iteration 10: trace = 0.2926449175807005 (3.60407e-12% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 4, 0.3, 0, 0, 0.3, 0.204809, 0.500698 -elapsed time for k point: 0.005176544189453125 +elapsed time for k point: 0.03611326217651367 solve_kpoint (0.4,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54519,7 +54518,7 @@ iteration 9: trace = 0.2895143959121311 (5.52208e-12% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 5, 0.4, 0, 0, 0.4, 0.254113, 0.474279 -elapsed time for k point: 0.004767656326293945 +elapsed time for k point: 0.03697490692138672 solve_kpoint (0.5,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54540,7 +54539,7 @@ iteration 8: trace = 0.2883886767737717 (2.7006e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 6, 0.5, 0, 0, 0.5, 0.274582, 0.461512 -elapsed time for k point: 0.0042171478271484375 +elapsed time for k point: 0.029218196868896484 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54561,7 +54560,7 @@ iteration 8: trace = 0.2982086196943479 (6.96196e-12% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.278369, 0.469808 -elapsed time for k point: 0.004306316375732422 +elapsed time for k point: 0.023731470108032227 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54582,7 +54581,7 @@ iteration 8: trace = 0.3264979228223411 (2.76112e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.288519, 0.493208 -elapsed time for k point: 0.004260063171386719 +elapsed time for k point: 0.02691030502319336 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54603,7 +54602,7 @@ iteration 8: trace = 0.369066417318031 (8.31916e-11% change) Finished solving for bands 1 to 2 after 8 iterations. tmfreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.301662, 0.52732 -elapsed time for k point: 0.004209756851196289 +elapsed time for k point: 0.02826523780822754 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54628,7 +54627,7 @@ iteration 10: trace = 0.4155447999210056 (5.90452e-12% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.312941, 0.563571 -elapsed time for k point: 0.005219221115112305 +elapsed time for k point: 0.04725456237792969 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54653,7 +54652,7 @@ iteration 10: trace = 0.4398182199057517 (3.20583e-11% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.317444, 0.582278 -elapsed time for k point: 0.005234718322753906 +elapsed time for k point: 0.03578782081604004 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54692,7 +54691,7 @@ iteration 17: trace = 0.402475438444692 (8.9237e-12% change) Finished solving for bands 1 to 2 after 17 iterations. tmfreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.307036, 0.555161 -elapsed time for k point: 0.008538484573364258 +elapsed time for k point: 0.05502676963806152 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54715,7 +54714,7 @@ iteration 9: trace = 0.3476919187043944 (6.05256e-11% change) Finished solving for bands 1 to 2 after 9 iterations. tmfreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.267668, 0.5254 -elapsed time for k point: 0.004747152328491211 +elapsed time for k point: 0.028714418411254883 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54740,7 +54739,7 @@ iteration 10: trace = 0.312470185923318 (6.91069e-12% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.194886, 0.523918 -elapsed time for k point: 0.005293130874633789 +elapsed time for k point: 0.030504941940307617 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54765,7 +54764,7 @@ iteration 10: trace = 0.3014386377955973 (5.1913e-11% change) Finished solving for bands 1 to 2 after 10 iterations. tmfreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.101494, 0.539572 -elapsed time for k point: 0.00519108772277832 +elapsed time for k point: 0.03119969367980957 solve_kpoint (0,0,0): Solving for bands 2 to 2... linmin: converged after 5 iterations. @@ -54794,15 +54793,15 @@ iteration 12: trace = 0.3025956959406542 (2.04547e-11% change) Finished solving for bands 2 to 2 after 12 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.550087 -.elapsed time for k point: 0.0032892227172851562 +.elapsed time for k point: 0.025794267654418945 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.31744412297232133 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.46151218989969184 at Vector3<0.5, 0.0, 0.0> to 0.5822778105819287 at Vector3<0.5, 0.5, 0.0> Gap from band 1 (0.31744412297232133) to band 2 (0.46151218989969184), 36.990024869608234% -total elapsed time for run: 0.08057260513305664 +total elapsed time for run: 0.5627071857452393 done -/tmp/meepFBAM2J/test_maximize_first_tm_gap-0: 0.34s +/tmp/meepYM7cP9/test_maximize_first_tm_gap-0: 2.69s -/tmp/meepFBAM2J/test_multiply_bloch_in_mpb_data-0 +/tmp/meepYM7cP9/test_multiply_bloch_in_mpb_data-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -54845,7 +54844,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0018990039825439453 +elapsed time for initialization: 0.012279510498046875 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -54956,7 +54955,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.14353632926940918 +elapsed time for k point: 1.0966172218322754 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -55207,7 +55206,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.43159008026123047 +elapsed time for k point: 3.20477294921875 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55264,7 +55263,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.0934903621673584 +elapsed time for k point: 0.5548534393310547 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55317,7 +55316,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08666849136352539 +elapsed time for k point: 0.5964689254760742 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55378,7 +55377,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10028839111328125 +elapsed time for k point: 0.685659646987915 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55471,7 +55470,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15621018409729004 +elapsed time for k point: 1.278618574142456 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -55542,7 +55541,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11781120300292969 +elapsed time for k point: 0.6974184513092041 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55603,7 +55602,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.1021883487701416 +elapsed time for k point: 0.31583166122436523 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55656,7 +55655,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08630847930908203 +elapsed time for k point: 0.6888492107391357 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55708,7 +55707,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08316922187805176 +elapsed time for k point: 0.502133846282959 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55760,7 +55759,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08286857604980469 +elapsed time for k point: 0.4530048370361328 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55801,7 +55800,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06572246551513672 +elapsed time for k point: 0.4161543846130371 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55848,7 +55847,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.076385498046875 +elapsed time for k point: 0.45948362350463867 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55911,7 +55910,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.1043403148651123 +elapsed time for k point: 0.9450802803039551 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55984,7 +55983,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.15343642234802246 +elapsed time for k point: 0.9698023796081543 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -56179,7 +56178,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.32598137855529785 +elapsed time for k point: 1.7729077339172363 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -56191,7 +56190,7 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.2135531902313232 +total elapsed time for run: 14.658104419708252 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 real part range: -1.10098 .. 1.10098 @@ -56240,7 +56239,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0028533935546875 +elapsed time for initialization: 0.01615285873413086 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -56351,7 +56350,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.23821687698364258 +elapsed time for k point: 0.8118247985839844 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -56602,7 +56601,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 1.1568918228149414 +elapsed time for k point: 1.966348648071289 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56659,7 +56658,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.14595699310302734 +elapsed time for k point: 0.30570411682128906 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56712,7 +56711,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.13494038581848145 +elapsed time for k point: 0.5976011753082275 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56773,7 +56772,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.1563704013824463 +elapsed time for k point: 0.5948629379272461 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56866,7 +56865,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.24286317825317383 +elapsed time for k point: 0.9170472621917725 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -56937,7 +56936,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.1819934844970703 +elapsed time for k point: 0.6851232051849365 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56998,7 +56997,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.15612506866455078 +elapsed time for k point: 0.5932767391204834 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57051,7 +57050,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.13461732864379883 +elapsed time for k point: 0.5150132179260254 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57103,7 +57102,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.129439115524292 +elapsed time for k point: 0.48099851608276367 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57155,7 +57154,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.12879562377929688 +elapsed time for k point: 0.48670220375061035 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57196,7 +57195,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.10222578048706055 +elapsed time for k point: 0.3846302032470703 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57243,7 +57242,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.11787557601928711 +elapsed time for k point: 0.4545772075653076 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57306,7 +57305,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.16144108772277832 +elapsed time for k point: 0.4780616760253906 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57379,7 +57378,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.1890718936920166 +elapsed time for k point: 0.39287662506103516 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -57574,7 +57573,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.4155237674713135 +elapsed time for k point: 0.7286450862884521 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -57586,7 +57585,7 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 3.7973673343658447 +total elapsed time for run: 10.412841081619263 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 real part range: -1.10098 .. 1.10098 @@ -57595,9 +57594,9 @@ imag part range: -0.00766496 .. 0.00870069 real part range: 0 .. 0 imag part range: 0 .. 0 -./tmp/meepFBAM2J/test_multiply_bloch_in_mpb_data-0: 6.10s +./tmp/meepYM7cP9/test_multiply_bloch_in_mpb_data-0: 25.30s -/tmp/meepFBAM2J/test_multiply_bloch_phase-0 +/tmp/meepYM7cP9/test_multiply_bloch_phase-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -57640,7 +57639,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.002808809280395508 +elapsed time for initialization: 0.004044294357299805 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -57751,7 +57750,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.22725343704223633 +elapsed time for k point: 0.5244829654693604 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -58002,7 +58001,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.6611506938934326 +elapsed time for k point: 1.1797301769256592 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58059,7 +58058,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.1469879150390625 +elapsed time for k point: 0.31609678268432617 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58112,7 +58111,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.13452720642089844 +elapsed time for k point: 0.2857513427734375 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58173,7 +58172,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.1633443832397461 +elapsed time for k point: 0.2915003299713135 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58266,7 +58265,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.24141812324523926 +elapsed time for k point: 0.4781324863433838 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -58337,7 +58336,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.1818850040435791 +elapsed time for k point: 0.32706522941589355 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58398,7 +58397,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.15433907508850098 +elapsed time for k point: 0.30129384994506836 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58451,7 +58450,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.1347975730895996 +elapsed time for k point: 0.28582310676574707 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58503,7 +58502,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.12730789184570312 +elapsed time for k point: 0.287245512008667 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58555,7 +58554,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.12649774551391602 +elapsed time for k point: 0.25287771224975586 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58596,7 +58595,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.10250568389892578 +elapsed time for k point: 0.22250723838806152 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58643,7 +58642,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.11733174324035645 +elapsed time for k point: 0.4407198429107666 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58706,7 +58705,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.1612529754638672 +elapsed time for k point: 0.56211256980896 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58779,7 +58778,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.18634462356567383 +elapsed time for k point: 0.6151697635650635 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -58974,7 +58973,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.40378332138061523 +elapsed time for k point: 1.4407682418823242 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -58986,12 +58985,12 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 3.2756388187408447 +total elapsed time for run: 7.818036317825317 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 -./tmp/meepFBAM2J/test_multiply_bloch_phase-0: 3.28s +./tmp/meepYM7cP9/test_multiply_bloch_phase-0: 7.83s -/tmp/meepFBAM2J/test_output_charge_density-0 +/tmp/meepYM7cP9/test_output_charge_density-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -59034,7 +59033,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0021944046020507812 +elapsed time for initialization: 0.008229494094848633 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -59145,7 +59144,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.23314404487609863 +elapsed time for k point: 0.5959222316741943 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -59396,7 +59395,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.9145488739013672 +elapsed time for k point: 3.30495548248291 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59453,7 +59452,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.0963296890258789 +elapsed time for k point: 0.5316827297210693 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59506,7 +59505,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.1791234016418457 +elapsed time for k point: 0.4926755428314209 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59567,7 +59566,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.18854713439941406 +elapsed time for k point: 0.5795073509216309 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59660,7 +59659,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.7187001705169678 +elapsed time for k point: 0.8737876415252686 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -59731,7 +59730,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.35565805435180664 +elapsed time for k point: 0.3774547576904297 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59792,7 +59791,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.804509162902832 +elapsed time for k point: 0.41311192512512207 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59845,7 +59844,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.5260026454925537 +elapsed time for k point: 0.5044589042663574 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59897,7 +59896,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.18182706832885742 +elapsed time for k point: 0.5783984661102295 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59949,7 +59948,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.24282097816467285 +elapsed time for k point: 0.4741823673248291 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59990,7 +59989,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.14324140548706055 +elapsed time for k point: 0.37759971618652344 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -60037,7 +60036,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.1691884994506836 +elapsed time for k point: 0.4298062324523926 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -60100,7 +60099,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.2253875732421875 +elapsed time for k point: 0.6142630577087402 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -60173,7 +60172,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.2621936798095703 +elapsed time for k point: 0.7097606658935547 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -60368,7 +60367,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.5549688339233398 +elapsed time for k point: 0.9019889831542969 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -60380,13 +60379,13 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 5.800880193710327 +total elapsed time for run: 11.770480871200562 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 -.Outputting complex scalar field to /tmp/meepFBAM2J/test_output_charge_density-0-C.k16.b08.te.h5... -/tmp/meepFBAM2J/test_output_charge_density-0: 5.82s +.Outputting complex scalar field to /tmp/meepYM7cP9/test_output_charge_density-0-C.k16.b08.te.h5... +/tmp/meepYM7cP9/test_output_charge_density-0: 11.80s -/tmp/meepFBAM2J/test_output_dpwr_in_objects-0 +/tmp/meepYM7cP9/test_output_dpwr_in_objects-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -60429,7 +60428,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.003217458724975586 +elapsed time for initialization: 0.005051136016845703 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -60540,12 +60539,12 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.3138887882232666 +elapsed time for k point: 0.3858811855316162 D-energy-components:, 1, 1, 0, 0, 0 dpwr:, 1, 0.0, 0.0 D-energy-components:, 1, 2, 0.500003, 0.499997, 0 dpwr:, 2, 0.5527092320102558, 0.8567435000049138 -Outputting fields to /tmp/meepFBAM2J/test_output_dpwr_in_objects-0-d.k01.b02.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_output_dpwr_in_objects-0-d.k01.b02.te.h5... D-energy-components:, 1, 3, 0.455928, 0.544072, 0 dpwr:, 3, 0.7732265593069425, 0.5288260557980025 D-energy-components:, 1, 4, 0.544076, 0.455924, 0 @@ -60808,7 +60807,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.9335222244262695 +elapsed time for k point: 1.529740810394287 D-energy-components:, 2, 1, 0.0311142, 0.968886, 0 dpwr:, 1, 0.08973322605272535, 0.04603176936931879 D-energy-components:, 2, 2, 0.488088, 0.511912, 0 @@ -60881,7 +60880,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.21281051635742188 +elapsed time for k point: 0.40010976791381836 D-energy-components:, 3, 1, 0.0363561, 0.963644, 0 dpwr:, 1, 0.1786920044640263, 0.05442207262852542 D-energy-components:, 3, 2, 0.446363, 0.553637, 0 @@ -60950,7 +60949,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08724617958068848 +elapsed time for k point: 0.23909282684326172 D-energy-components:, 4, 1, 0.0468976, 0.953102, 0 dpwr:, 1, 0.2657976067157466, 0.07189021130587141 D-energy-components:, 4, 2, 0.35602, 0.64398, 0 @@ -61027,7 +61026,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10090231895446777 +elapsed time for k point: 0.44496583938598633 D-energy-components:, 5, 1, 0.0662302, 0.93377, 0 dpwr:, 1, 0.34895594992452517, 0.10384524472340306 D-energy-components:, 5, 2, 0.226367, 0.773633, 0 @@ -61136,7 +61135,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.15791082382202148 +elapsed time for k point: 1.5310161113739014 D-energy-components:, 6, 1, 0.0773009, 0.922699, 0 dpwr:, 1, 0.4127906712654537, 0.08603996686487969 D-energy-components:, 6, 2, 0.165167, 0.834833, 0 @@ -61223,7 +61222,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11794567108154297 +elapsed time for k point: 0.7602415084838867 D-energy-components:, 7, 1, 0.12807, 0.87193, 0 dpwr:, 1, 0.42374146132378676, 0.08405292712340615 D-energy-components:, 7, 2, 0.190236, 0.809764, 0 @@ -61300,7 +61299,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10065984725952148 +elapsed time for k point: 0.5726556777954102 D-energy-components:, 8, 1, 0.253956, 0.746044, 0 dpwr:, 1, 0.45478127251547096, 0.08020083733719105 D-energy-components:, 8, 2, 0.258536, 0.741464, 0 @@ -61369,7 +61368,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08645176887512207 +elapsed time for k point: 0.21042656898498535 D-energy-components:, 9, 1, 0.353246, 0.646754, 0 dpwr:, 1, 0.4737665959361228, 0.5125827722133006 D-energy-components:, 9, 2, 0.406264, 0.593736, 0 @@ -61437,7 +61436,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08319520950317383 +elapsed time for k point: 0.5115735530853271 D-energy-components:, 10, 1, 0.450645, 0.549355, 0 dpwr:, 1, 0.4896492003298964, 0.6285469371617572 D-energy-components:, 10, 2, 0.55965, 0.44035, 0 @@ -61505,7 +61504,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08287596702575684 +elapsed time for k point: 0.5266246795654297 D-energy-components:, 11, 1, 0.500002, 0.499998, 0 dpwr:, 1, 0.49683586474489916, 0.698636026235475 D-energy-components:, 11, 2, 0.490408, 0.509592, 0 @@ -61562,7 +61561,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06576824188232422 +elapsed time for k point: 0.4131138324737549 D-energy-components:, 12, 1, 0.500001, 0.499999, 0 dpwr:, 1, 0.4709868954434166, 0.4184573101716424 D-energy-components:, 12, 2, 0.5, 0.5, 0 @@ -61625,7 +61624,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07611560821533203 +elapsed time for k point: 1.527512550354004 D-energy-components:, 13, 1, 0.499999, 0.500001, 0 dpwr:, 1, 0.37243467691290155, 0.12237408338139008 D-energy-components:, 13, 2, 0.500002, 0.499998, 0 @@ -61704,7 +61703,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10417652130126953 +elapsed time for k point: 4.630728721618652 D-energy-components:, 14, 1, 0.499999, 0.500001, 0 dpwr:, 1, 0.2520880962287429, 0.06537222988414773 D-energy-components:, 14, 2, 0.500003, 0.499997, 0 @@ -61793,7 +61792,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12188911437988281 +elapsed time for k point: 1.3819465637207031 D-energy-components:, 15, 1, 0.499999, 0.500001, 0 dpwr:, 1, 0.12684106903469353, 0.047952797705435486 D-energy-components:, 15, 2, 0.500003, 0.499997, 0 @@ -62004,12 +62003,12 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.25293922424316406 +elapsed time for k point: 1.9519166946411133 D-energy-components:, 16, 1, 0, 0, 0 dpwr:, 1, 0.0, 0.0 D-energy-components:, 16, 2, 0.500003, 0.499997, 0 dpwr:, 2, 0.5527092320101988, 0.8567434642215929 -Outputting fields to /tmp/meepFBAM2J/test_output_dpwr_in_objects-0-d.k16.b02.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_output_dpwr_in_objects-0-d.k16.b02.te.h5... D-energy-components:, 16, 3, 0.455928, 0.544072, 0 dpwr:, 3, 0.7732265593069757, 0.5288260828563163 D-energy-components:, 16, 4, 0.544076, 0.455924, 0 @@ -62033,11 +62032,11 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.9910690784454346 +total elapsed time for run: 17.725994110107422 done -/tmp/meepFBAM2J/test_output_dpwr_in_objects-0: 2.99s +/tmp/meepYM7cP9/test_output_dpwr_in_objects-0: 17.75s -/tmp/meepFBAM2J/test_output_efield_z-0 +/tmp/meepYM7cP9/test_output_efield_z-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -62080,7 +62079,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0015873908996582031 +elapsed time for initialization: 0.012493610382080078 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -62216,7 +62215,7 @@ iteration 61: trace = 4.373720851032911 (3.63295e-11% change) Finished solving for bands 2 to 8 after 61 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.546027, 0.552094, 0.552096, 0.812093, 0.854314, 0.951107, 1.08259 -elapsed time for k point: 0.16735315322875977 +elapsed time for k point: 1.1571342945098877 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62267,7 +62266,7 @@ iteration 23: trace = 4.290857263081686 (9.13875e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tmfreqs:, 2, 0.1, 0, 0, 0.1, 0.0643671, 0.518896, 0.552617, 0.579095, 0.812721, 0.852958, 0.941428, 1.04995 -elapsed time for k point: 0.08304786682128906 +elapsed time for k point: 0.21841096878051758 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -62298,7 +62297,7 @@ iteration 13: trace = 4.208307958519127 (3.8665e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 3, 0.2, 0, 0, 0.2, 0.126061, 0.48795, 0.553991, 0.610359, 0.812384, 0.849484, 0.912816, 1.02959 -elapsed time for k point: 0.04800224304199219 +elapsed time for k point: 0.10860633850097656 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62329,7 +62328,7 @@ iteration 13: trace = 4.150444015828809 (1.02932e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 4, 0.3, 0, 0, 0.3, 0.181523, 0.45665, 0.555709, 0.644685, 0.802314, 0.845326, 0.880698, 1.025 -elapsed time for k point: 0.04791259765625 +elapsed time for k point: 0.10086512565612793 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62360,7 +62359,7 @@ iteration 13: trace = 4.119598598621691 (1.07368e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 5, 0.4, 0, 0, 0.4, 0.224302, 0.429317, 0.557116, 0.682524, 0.772176, 0.842059, 0.865404, 1.0269 -elapsed time for k point: 0.04799818992614746 +elapsed time for k point: 0.10020661354064941 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62391,7 +62390,7 @@ iteration 13: trace = 4.110777242725125 (6.69573e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 6, 0.5, 0, 0, 0.5, 0.241821, 0.417114, 0.557658, 0.713395, 0.741311, 0.84083, 0.862516, 1.02856 -elapsed time for k point: 0.047991037368774414 +elapsed time for k point: 0.11041569709777832 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62420,7 +62419,7 @@ iteration 12: trace = 4.099489964274799 (2.50671e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.245235, 0.4236, 0.551085, 0.711571, 0.749855, 0.841982, 0.862609, 1.01714 -elapsed time for k point: 0.04458141326904297 +elapsed time for k point: 0.09762072563171387 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62447,7 +62446,7 @@ iteration 11: trace = 4.07945289580348 (8.21458e-11% change) Finished solving for bands 1 to 8 after 11 iterations. tmfreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.25442, 0.441321, 0.535034, 0.706018, 0.772267, 0.845818, 0.862861, 0.989395 -elapsed time for k point: 0.04086565971374512 +elapsed time for k point: 0.08971929550170898 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62476,7 +62475,7 @@ iteration 12: trace = 4.068759276129137 (1.19188e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.266397, 0.465222, 0.516482, 0.697068, 0.802974, 0.853388, 0.863228, 0.954203 -elapsed time for k point: 0.0443570613861084 +elapsed time for k point: 0.4485747814178467 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62509,7 +62508,7 @@ iteration 14: trace = 4.075526949349669 (2.60644e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.276774, 0.48701, 0.501823, 0.687264, 0.837704, 0.86397, 0.865932, 0.916273 -elapsed time for k point: 0.0514986515045166 +elapsed time for k point: 0.34359288215637207 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62544,7 +62543,7 @@ iteration 15: trace = 4.092150433618242 (9.10284e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.280948, 0.496196, 0.496197, 0.682617, 0.859474, 0.878316, 0.878316, 0.879351 -elapsed time for k point: 0.055043697357177734 +elapsed time for k point: 0.3601036071777344 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62581,7 +62580,7 @@ iteration 16: trace = 4.046652183676479 (2.14217e-11% change) Finished solving for bands 1 to 8 after 16 iterations. tmfreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.27141, 0.485365, 0.501693, 0.689111, 0.830636, 0.844978, 0.893706, 0.898991 -elapsed time for k point: 0.05851411819458008 +elapsed time for k point: 0.4337184429168701 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -62610,7 +62609,7 @@ iteration 12: trace = 4.04451323639685 (3.20398e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.236529, 0.473888, 0.515941, 0.679199, 0.819377, 0.829518, 0.897603, 0.933446 -elapsed time for k point: 0.044573068618774414 +elapsed time for k point: 0.29965925216674805 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -62639,7 +62638,7 @@ iteration 12: trace = 4.113415259755486 (2.54788e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.172884, 0.482973, 0.533242, 0.640233, 0.819202, 0.838111, 0.910409, 0.976551 -elapsed time for k point: 0.04444742202758789 +elapsed time for k point: 0.3709084987640381 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62672,7 +62671,7 @@ iteration 14: trace = 4.240749642028247 (2.11324e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.0904174, 0.510404, 0.546943, 0.593803, 0.81373, 0.851132, 0.935551, 1.02882 -elapsed time for k point: 0.051465511322021484 +elapsed time for k point: 0.19782447814941406 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -62804,7 +62803,7 @@ iteration 59: trace = 4.373720851594716 (8.84783e-11% change) Finished solving for bands 2 to 8 after 59 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.546027, 0.552094, 0.552096, 0.812093, 0.854314, 0.951107, 1.08259 -elapsed time for k point: 0.1636953353881836 +elapsed time for k point: 0.43120789527893066 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2809479535253731 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.41711424932466257 at Vector3<0.5, 0.0, 0.0> to 0.5460267793370305 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.4961974527654614 at Vector3<0.5, 0.5, 0.0> to 0.5576576362977227 at Vector3<0.5, 0.0, 0.0> @@ -62815,13 +62814,13 @@ Band 8 range: 0.8793510958294791 at Vector3<0.5, 0.5, 0.0> to 1.0825923841452936 at Vector3<0.0, 0.0, 0.0> Gap from band 1 (0.2809479535253731) to band 2 (0.41711424932466257), 39.01265395643889% Gap from band 4 (0.7133951516423507) to band 5 (0.7413109657068669), 3.838000504924635% -total elapsed time for run: 1.0443305969238281 +total elapsed time for run: 4.884284257888794 done Fixing e-field (band 8) phase by 2.45827e-08 + -1i; max ampl. = 1.49941 -.Outputting fields to /tmp/meepFBAM2J/test_output_efield_z-0-e.k16.b08.z.tm.h5... -/tmp/meepFBAM2J/test_output_efield_z-0: 1.05s +.Outputting fields to /tmp/meepYM7cP9/test_output_efield_z-0-e.k16.b08.z.tm.h5... +/tmp/meepYM7cP9/test_output_efield_z-0: 4.90s -/tmp/meepFBAM2J/test_output_field_to_file-0 +/tmp/meepYM7cP9/test_output_field_to_file-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -62864,7 +62863,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0017235279083251953 +elapsed time for initialization: 0.004113912582397461 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -62975,7 +62974,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.14514994621276855 +elapsed time for k point: 1.3919522762298584 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -63226,7 +63225,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.43558359146118164 +elapsed time for k point: 3.4638378620147705 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63283,7 +63282,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09472894668579102 +elapsed time for k point: 0.2123706340789795 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63336,7 +63335,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.0872340202331543 +elapsed time for k point: 0.21711039543151855 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63397,7 +63396,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10866713523864746 +elapsed time for k point: 0.4260222911834717 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63490,7 +63489,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.1571347713470459 +elapsed time for k point: 0.926201343536377 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -63561,7 +63560,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11817216873168945 +elapsed time for k point: 0.7981839179992676 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63622,7 +63621,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10084819793701172 +elapsed time for k point: 0.4643425941467285 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63675,7 +63674,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.0864717960357666 +elapsed time for k point: 0.3239312171936035 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63727,7 +63726,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.0829918384552002 +elapsed time for k point: 0.6020951271057129 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63779,7 +63778,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08267617225646973 +elapsed time for k point: 0.6578288078308105 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63820,7 +63819,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06558418273925781 +elapsed time for k point: 0.47844600677490234 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63867,7 +63866,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.0760033130645752 +elapsed time for k point: 0.4069480895996094 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63930,7 +63929,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10411763191223145 +elapsed time for k point: 0.5694434642791748 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64003,7 +64002,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12180805206298828 +elapsed time for k point: 0.7742393016815186 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -64198,7 +64197,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.2527790069580078 +elapsed time for k point: 1.899641990661621 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -64210,13 +64209,13 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.1232564449310303 +total elapsed time for run: 13.621763706207275 done epsilon: 1-12, mean 2.38229, harm. mean 1.1448, 14.5508% > 1, 12.5663% "fill" -.Outputting /tmp/meepFBAM2J/test_output_field_to_file-0-epsilon.h5... -/tmp/meepFBAM2J/test_output_field_to_file-0: 2.14s +.Outputting /tmp/meepYM7cP9/test_output_field_to_file-0-epsilon.h5... +/tmp/meepYM7cP9/test_output_field_to_file-0: 13.70s -/tmp/meepFBAM2J/test_output_tot_pwr-0 +/tmp/meepYM7cP9/test_output_tot_pwr-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -64259,7 +64258,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0016369819641113281 +elapsed time for initialization: 0.06258392333984375 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -64370,7 +64369,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.14279532432556152 +elapsed time for k point: 1.3831803798675537 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -64621,7 +64620,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.42743730545043945 +elapsed time for k point: 4.407744884490967 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64678,7 +64677,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09357857704162598 +elapsed time for k point: 0.655247688293457 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64731,7 +64730,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08680391311645508 +elapsed time for k point: 0.2345876693725586 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64792,7 +64791,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10049033164978027 +elapsed time for k point: 0.23368358612060547 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64885,7 +64884,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.1563735008239746 +elapsed time for k point: 0.879345178604126 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -64956,7 +64955,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.11780762672424316 +elapsed time for k point: 0.7831811904907227 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65017,7 +65016,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10064888000488281 +elapsed time for k point: 0.6639893054962158 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65070,7 +65069,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08649992942810059 +elapsed time for k point: 0.51766037940979 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65122,7 +65121,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08291745185852051 +elapsed time for k point: 0.5927245616912842 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65174,7 +65173,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08279752731323242 +elapsed time for k point: 0.23877477645874023 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65215,7 +65214,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06570029258728027 +elapsed time for k point: 0.19536900520324707 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65262,7 +65261,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07585430145263672 +elapsed time for k point: 0.20823407173156738 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65325,7 +65324,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10410165786743164 +elapsed time for k point: 0.2806692123413086 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65398,7 +65397,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12121152877807617 +elapsed time for k point: 0.8908743858337402 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -65593,7 +65592,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.25257086753845215 +elapsed time for k point: 2.16862416267395 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -65605,16 +65604,16 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 2.100841522216797 +total elapsed time for run: 14.39958381652832 done D-energy-components:, 16, 8, 0.499991, 0.500009, 0 B-energy-components:, 16, 8, 0, 0, 1 -Outputting /tmp/meepFBAM2J/test_output_tot_pwr-0-tot.rpwr.k16.b08.te.h5... +Outputting /tmp/meepYM7cP9/test_output_tot_pwr-0-tot.rpwr.k16.b08.te.h5... D-energy-components:, 16, 8, 0.499991, 0.500009, 0 B-energy-components:, 16, 8, 0, 0, 1 -./tmp/meepFBAM2J/test_output_tot_pwr-0: 2.11s +./tmp/meepYM7cP9/test_output_tot_pwr-0: 14.42s -/tmp/meepFBAM2J/test_point_defect_state-0 +/tmp/meepYM7cP9/test_point_defect_state-0 ======================== Initializing eigensolver data Computing 50 bands with 1e-12 tolerance @@ -65692,7 +65691,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.03686356544494629 +elapsed time for initialization: 0.20543146133422852 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8, tm band 9, tm band 10, tm band 11, tm band 12, tm band 13, tm band 14, tm band 15, tm band 16, tm band 17, tm band 18, tm band 19, tm band 20, tm band 21, tm band 22, tm band 23, tm band 24, tm band 25, tm band 26, tm band 27, tm band 28, tm band 29, tm band 30, tm band 31, tm band 32, tm band 33, tm band 34, tm band 35, tm band 36, tm band 37, tm band 38, tm band 39, tm band 40, tm band 41, tm band 42, tm band 43, tm band 44, tm band 45, tm band 46, tm band 47, tm band 48, tm band 49, tm band 50 Solving for bands 1 to 10... @@ -66218,321 +66217,321 @@ linmin: converged after 5 iterations. iteration 7: trace = 2.173760379118843 (0.435545% change) linmin: converged after 5 iterations. - iteration 8: trace = 2.167774130834345 (0.275766% change) + iteration 8: trace = 2.167774130834347 (0.275766% change) linmin: converged after 5 iterations. - iteration 9: trace = 2.163580412369531 (0.193645% change) + iteration 9: trace = 2.163580412369534 (0.193645% change) linmin: converged after 5 iterations. - iteration 10: trace = 2.159739063083735 (0.177704% change) + iteration 10: trace = 2.159739063083734 (0.177704% change) linmin: converged after 4 iterations. - iteration 11: trace = 2.157022098206512 (0.12588% change) + iteration 11: trace = 2.15702209820651 (0.12588% change) linmin: converged after 4 iterations. - iteration 12: trace = 2.155362899544595 (0.0769504% change) + iteration 12: trace = 2.155362899544596 (0.0769504% change) linmin: converged after 4 iterations. - iteration 13: trace = 2.154174695745531 (0.055143% change) + iteration 13: trace = 2.15417469574553 (0.055143% change) linmin: converged after 5 iterations. - iteration 14: trace = 2.153097710199355 (0.0500078% change) + iteration 14: trace = 2.153097710199354 (0.0500078% change) linmin: converged after 5 iterations. iteration 15: trace = 2.152356410752688 (0.0344354% change) linmin: converged after 5 iterations. - iteration 16: trace = 2.151804496012085 (0.0256456% change) + iteration 16: trace = 2.151804496012086 (0.0256456% change) linmin: converged after 5 iterations. - iteration 17: trace = 2.151338213212591 (0.0216717% change) + iteration 17: trace = 2.151338213212585 (0.0216717% change) linmin: converged after 4 iterations. - iteration 18: trace = 2.151061655416888 (0.012856% change) + iteration 18: trace = 2.151061655416886 (0.012856% change) linmin: converged after 5 iterations. - iteration 19: trace = 2.150823285355223 (0.0110821% change) - linmin: converged after 4 iterations. - iteration 20: trace = 2.150656547787734 (0.00775257% change) + iteration 19: trace = 2.150823285355221 (0.0110821% change) + linmin: converged after 5 iterations. + iteration 20: trace = 2.150656547787729 (0.00775257% change) linmin: converged after 4 iterations. - iteration 21: trace = 2.150547249174874 (0.00508223% change) + iteration 21: trace = 2.150547249174877 (0.00508223% change) linmin: converged after 4 iterations. - iteration 22: trace = 2.150480112751347 (0.00312188% change) + iteration 22: trace = 2.150480112751344 (0.00312188% change) linmin: converged after 4 iterations. - iteration 23: trace = 2.150447078138262 (0.00153616% change) - linmin: converged after 6 iterations. - iteration 24: trace = 2.150426792532528 (0.000943325% change) + iteration 23: trace = 2.150447078138263 (0.00153616% change) linmin: converged after 5 iterations. - iteration 25: trace = 2.150415528122599 (0.000523823% change) + iteration 24: trace = 2.150426792532505 (0.000943325% change) linmin: converged after 4 iterations. - iteration 26: trace = 2.150409798893993 (0.000266425% change) + iteration 25: trace = 2.150415528122167 (0.000523823% change) linmin: converged after 4 iterations. - iteration 27: trace = 2.150405289612995 (0.000209694% change) + iteration 26: trace = 2.150409798893981 (0.000266425% change) + linmin: converged after 6 iterations. + iteration 27: trace = 2.150405289612916 (0.000209694% change) linmin: converged after 5 iterations. - iteration 28: trace = 2.150402141190848 (0.000146411% change) + iteration 28: trace = 2.150402141190802 (0.000146411% change) linmin: converged after 5 iterations. - iteration 29: trace = 2.150399522462378 (0.000121779% change) - linmin: converged after 6 iterations. - iteration 30: trace = 2.15039665038708 (0.00013356% change) + iteration 29: trace = 2.150399522462351 (0.000121779% change) + linmin: converged after 8 iterations. + iteration 30: trace = 2.150396650386881 (0.00013356% change) linmin: converged after 5 iterations. - iteration 31: trace = 2.150393099657722 (0.00016512% change) + iteration 31: trace = 2.150393099657709 (0.00016512% change) linmin: converged after 6 iterations. - iteration 32: trace = 2.150387655108852 (0.000253189% change) + iteration 32: trace = 2.150387655108673 (0.000253189% change) linmin: converged after 5 iterations. - iteration 33: trace = 2.150380791558313 (0.000319178% change) - linmin: converged after 6 iterations. - iteration 34: trace = 2.150373779754988 (0.000326073% change) - linmin: converged after 6 iterations. - iteration 35: trace = 2.150366764597099 (0.00032623% change) - linmin: converged after 7 iterations. - iteration 36: trace = 2.150359397062003 (0.000342618% change) + iteration 33: trace = 2.1503807915581 (0.000319178% change) linmin: converged after 5 iterations. - iteration 37: trace = 2.150351903688224 (0.000348471% change) + iteration 34: trace = 2.15037377975487 (0.000326073% change) linmin: converged after 5 iterations. - iteration 38: trace = 2.150343144581451 (0.000407334% change) + iteration 35: trace = 2.150366764596702 (0.00032623% change) linmin: converged after 6 iterations. - iteration 39: trace = 2.150335244515378 (0.000367387% change) + iteration 36: trace = 2.150359397061859 (0.000342618% change) linmin: converged after 6 iterations. - iteration 40: trace = 2.150328828223113 (0.000298386% change) + iteration 37: trace = 2.150351903689407 (0.000348471% change) + linmin: converged after 11 iterations. + iteration 38: trace = 2.150343144579903 (0.000407335% change) linmin: converged after 5 iterations. - iteration 41: trace = 2.150323123442618 (0.000265298% change) + iteration 39: trace = 2.15033524451654 (0.000367387% change) + linmin: converged after 4 iterations. + iteration 40: trace = 2.150328828221297 (0.000298386% change) linmin: converged after 5 iterations. - iteration 42: trace = 2.150319840871887 (0.000152655% change) + iteration 41: trace = 2.150323123441815 (0.000265298% change) linmin: converged after 3 iterations. - iteration 43: trace = 2.150317369712293 (0.000114921% change) - linmin: converged after 10 iterations. - iteration 44: trace = 2.150315485749122 (8.76133e-05% change) - linmin: converged after 4 iterations. - iteration 45: trace = 2.150314485103233 (4.65349e-05% change) + iteration 42: trace = 2.150319840871659 (0.000152655% change) linmin: converged after 3 iterations. - iteration 46: trace = 2.150313850325438 (2.95202e-05% change) - linmin: converged after 5 iterations. - iteration 47: trace = 2.150313567748734 (1.31412e-05% change) - linmin: converged after 5 iterations. - iteration 48: trace = 2.150313402389934 (7.68999e-06% change) + iteration 43: trace = 2.150317369711702 (0.000114921% change) + linmin: converged after 6 iterations. + iteration 44: trace = 2.15031548574945 (8.76133e-05% change) + linmin: converged after 3 iterations. + iteration 45: trace = 2.150314485103042 (4.65349e-05% change) linmin: converged after 7 iterations. - iteration 49: trace = 2.150313290594287 (5.19904e-06% change) + iteration 46: trace = 2.150313850325226 (2.95202e-05% change) + linmin: converged after 5 iterations. + iteration 47: trace = 2.150313567748621 (1.31412e-05% change) linmin: converged after 7 iterations. - iteration 50: trace = 2.150313233313265 (2.66385e-06% change) - linmin: converged after 10 iterations. - iteration 51: trace = 2.150313205104854 (1.31183e-06% change) - linmin: converged after 3 iterations. - iteration 52: trace = 2.150313191064191 (6.52959e-07% change) + iteration 48: trace = 2.150313402389803 (7.68999e-06% change) + linmin: converged after 5 iterations. + iteration 49: trace = 2.150313290594153 (5.19904e-06% change) + linmin: converged after 6 iterations. + iteration 50: trace = 2.150313233311027 (2.66394e-06% change) + linmin: converged after 8 iterations. + iteration 51: trace = 2.150313205104588 (1.31174e-06% change) linmin: converged after 2 iterations. - iteration 53: trace = 2.150313183156568 (3.67743e-07% change) - linmin: converged after 4 iterations. - iteration 54: trace = 2.150313178006574 (2.395e-07% change) + iteration 52: trace = 2.150313191064193 (6.52947e-07% change) + linmin: converged after 2 iterations. + iteration 53: trace = 2.150313183156648 (3.67739e-07% change) + linmin: converged after 2 iterations. + iteration 54: trace = 2.150313178006798 (2.39493e-07% change) linmin: converged after 4 iterations. - iteration 55: trace = 2.150313174684764 (1.5448e-07% change) + iteration 55: trace = 2.15031317468481 (1.54489e-07% change) linmin: converged after 4 iterations. - iteration 56: trace = 2.150313172987224 (7.89439e-08% change) - linmin: converged after 21 iterations. - iteration 57: trace = 2.150313171840691 (5.33193e-08% change) + iteration 56: trace = 2.150313172987311 (7.89419e-08% change) linmin: converged after 3 iterations. - iteration 58: trace = 2.150313171039512 (3.72587e-08% change) - linmin: converged after 13 iterations. - iteration 59: trace = 2.150313170619235 (1.95449e-08% change) + iteration 57: trace = 2.150313171840801 (5.33183e-08% change) linmin: converged after 2 iterations. - iteration 60: trace = 2.15031317031079 (1.43442e-08% change) - linmin: converged after 3 iterations. - iteration 61: trace = 2.150313170079609 (1.0751e-08% change) + iteration 58: trace = 2.150313171039609 (3.72593e-08% change) + linmin: converged after 4 iterations. + iteration 59: trace = 2.150313170619346 (1.95442e-08% change) linmin: converged after 3 iterations. - iteration 62: trace = 2.150313169877512 (9.39851e-09% change) + iteration 60: trace = 2.150313170310902 (1.43442e-08% change) linmin: converged after 2 iterations. - iteration 63: trace = 2.150313169681881 (9.09777e-09% change) + iteration 61: trace = 2.150313170079691 (1.07524e-08% change) linmin: converged after 2 iterations. - iteration 64: trace = 2.150313169527683 (7.17098e-09% change) - linmin: converged after 2 iterations. - iteration 65: trace = 2.150313169349942 (8.26582e-09% change) - linmin: converged after 2 iterations. - iteration 66: trace = 2.150313169165071 (8.59741e-09% change) - linmin: converged after 11 iterations. - iteration 67: trace = 2.150313168972158 (8.97138e-09% change) + iteration 62: trace = 2.15031316987761 (9.39775e-09% change) + linmin: converged after 4 iterations. + iteration 63: trace = 2.150313169681972 (9.09815e-09% change) + linmin: converged after 6 iterations. + iteration 64: trace = 2.150313169527739 (7.17259e-09% change) + linmin: converged after 3 iterations. + iteration 65: trace = 2.15031316935002 (8.26478e-09% change) linmin: converged after 2 iterations. - iteration 68: trace = 2.150313168727332 (1.13856e-08% change) + iteration 66: trace = 2.150313169165146 (8.59755e-09% change) + linmin: converged after 5 iterations. + iteration 67: trace = 2.150313168972199 (8.97295e-09% change) + linmin: converged after 4 iterations. + iteration 68: trace = 2.150313168727388 (1.13849e-08% change) linmin: converged after 3 iterations. - iteration 69: trace = 2.150313168488646 (1.11001e-08% change) + iteration 69: trace = 2.150313168488697 (1.11003e-08% change) resetting CG direction... - linmin: converged after 2 iterations. - iteration 70: trace = 2.150313168384446 (4.84579e-09% change) + linmin: converged after 6 iterations. + iteration 70: trace = 2.15031316838449 (4.84615e-09% change) + linmin: converged after 3 iterations. + iteration 71: trace = 2.150313168200631 (8.55034e-09% change) linmin: converged after 3 iterations. - iteration 71: trace = 2.150313168200573 (8.55098e-09% change) + iteration 72: trace = 2.150313168068283 (6.15482e-09% change) linmin: converged after 2 iterations. - iteration 72: trace = 2.150313168068241 (6.1541e-09% change) + iteration 73: trace = 2.150313167955831 (5.22958e-09% change) + linmin: converged after 4 iterations. + iteration 74: trace = 2.150313167849667 (4.93712e-09% change) linmin: converged after 2 iterations. - iteration 73: trace = 2.150313167955788 (5.22962e-09% change) + iteration 75: trace = 2.150313167775666 (3.44142e-09% change) linmin: converged after 3 iterations. - iteration 74: trace = 2.150313167849613 (4.93761e-09% change) - linmin: converged after 3 iterations. - iteration 75: trace = 2.150313167775622 (3.44096e-09% change) - linmin: converged after 3 iterations. - iteration 76: trace = 2.150313167691678 (3.90378e-09% change) + iteration 76: trace = 2.15031316769171 (3.90438e-09% change) linmin: converged after 2 iterations. - iteration 77: trace = 2.150313167607472 (3.91603e-09% change) + iteration 77: trace = 2.150313167607504 (3.91597e-09% change) linmin: converged after 2 iterations. - iteration 78: trace = 2.150313167537983 (3.23157e-09% change) + iteration 78: trace = 2.150313167538014 (3.23163e-09% change) linmin: converged after 2 iterations. - iteration 79: trace = 2.150313167462588 (3.5062e-09% change) - linmin: converged after 6 iterations. - iteration 80: trace = 2.150313167392504 (3.25928e-09% change) + iteration 79: trace = 2.150313167462598 (3.50719e-09% change) linmin: converged after 2 iterations. - iteration 81: trace = 2.150313167303481 (4.13996e-09% change) - linmin: converged after 4 iterations. - iteration 82: trace = 2.150313167175205 (5.96546e-09% change) + iteration 80: trace = 2.150313167392543 (3.25792e-09% change) linmin: converged after 2 iterations. - iteration 83: trace = 2.150313167058008 (5.45023e-09% change) + iteration 81: trace = 2.15031316730351 (4.14044e-09% change) + linmin: converged after 3 iterations. + iteration 82: trace = 2.150313167175226 (5.96583e-09% change) + linmin: converged after 4 iterations. + iteration 83: trace = 2.150313167058024 (5.45049e-09% change) linmin: converged after 6 iterations. - iteration 84: trace = 2.150313166920491 (6.39521e-09% change) + iteration 84: trace = 2.150313166920506 (6.39525e-09% change) linmin: converged after 2 iterations. - iteration 85: trace = 2.150313166761648 (7.38698e-09% change) + iteration 85: trace = 2.150313166761667 (7.38677e-09% change) linmin: converged after 3 iterations. - iteration 86: trace = 2.150313166661039 (4.67882e-09% change) - linmin: converged after 3 iterations. - iteration 87: trace = 2.150313166582913 (3.63324e-09% change) + iteration 86: trace = 2.150313166661037 (4.67979e-09% change) + linmin: converged after 2 iterations. + iteration 87: trace = 2.150313166582903 (3.63359e-09% change) + linmin: converged after 7 iterations. + iteration 88: trace = 2.150313166516761 (3.07593e-09% change) + linmin: converged after 2 iterations. + iteration 89: trace = 2.150313166476429 (1.87564e-09% change) linmin: converged after 4 iterations. - iteration 88: trace = 2.150313166516767 (3.0761e-09% change) - linmin: converged after 3 iterations. - iteration 89: trace = 2.150313166476436 (1.87558e-09% change) - linmin: converged after 3 iterations. - iteration 90: trace = 2.150313166453959 (1.04532e-09% change) + iteration 90: trace = 2.15031316645396 (1.0449e-09% change) linmin: converged after 4 iterations. - iteration 91: trace = 2.150313166443228 (4.99022e-10% change) - linmin: converged after 2 iterations. - iteration 92: trace = 2.150313166437208 (2.79963e-10% change) + iteration 91: trace = 2.150313166443228 (4.99104e-10% change) + linmin: converged after 6 iterations. + iteration 92: trace = 2.150313166437209 (2.79901e-10% change) + linmin: converged after 4 iterations. + iteration 93: trace = 2.150313166432872 (2.0169e-10% change) linmin: converged after 3 iterations. - iteration 93: trace = 2.150313166432881 (2.01236e-10% change) - linmin: converged after 7 iterations. - iteration 94: trace = 2.15031316643078 (9.7706e-11% change) + iteration 94: trace = 2.150313166430776 (9.74995e-11% change) Finished solving for bands 31 to 40 after 94 iterations. Solving for bands 41 to 50... near maximum in trace - linmin: converged after 13 iterations. - iteration 1: trace = 8.545615064988477 (191.103% change) linmin: converged after 8 iterations. - iteration 2: trace = 3.261177020959319 (89.5152% change) - linmin: converged after 6 iterations. - iteration 3: trace = 2.735430573200602 (17.5348% change) + iteration 1: trace = 8.545615064955346 (191.103% change) + linmin: converged after 8 iterations. + iteration 2: trace = 3.261177021002489 (89.5152% change) linmin: converged after 6 iterations. - iteration 4: trace = 2.599623175177841 (5.09114% change) + iteration 3: trace = 2.735430573230346 (17.5348% change) + linmin: converged after 5 iterations. + iteration 4: trace = 2.599623175194042 (5.09114% change) linmin: converged after 6 iterations. - iteration 5: trace = 2.527777768730765 (2.80241% change) + iteration 5: trace = 2.527777768746663 (2.80241% change) linmin: converged after 6 iterations. - iteration 6: trace = 2.486971986894361 (1.62743% change) + iteration 6: trace = 2.486971986915944 (1.62743% change) linmin: converged after 5 iterations. - iteration 7: trace = 2.468814644263359 (0.732773% change) - linmin: converged after 7 iterations. - iteration 8: trace = 2.458530008747287 (0.417451% change) + iteration 7: trace = 2.468814644289866 (0.732773% change) + linmin: converged after 5 iterations. + iteration 8: trace = 2.458530008775574 (0.417451% change) linmin: converged after 5 iterations. - iteration 9: trace = 2.452010604792638 (0.265527% change) + iteration 9: trace = 2.452010604897636 (0.265527% change) linmin: converged after 5 iterations. - iteration 10: trace = 2.446951935961674 (0.20652% change) + iteration 10: trace = 2.446951935982947 (0.20652% change) linmin: converged after 5 iterations. - iteration 11: trace = 2.443000264878866 (0.161624% change) + iteration 11: trace = 2.443000264868221 (0.161624% change) linmin: converged after 4 iterations. - iteration 12: trace = 2.440801958902615 (0.0900244% change) + iteration 12: trace = 2.440801958887805 (0.0900244% change) linmin: converged after 4 iterations. - iteration 13: trace = 2.439651917245068 (0.0471285% change) + iteration 13: trace = 2.439651917262315 (0.0471285% change) linmin: converged after 5 iterations. - iteration 14: trace = 2.438794386046162 (0.0351559% change) + iteration 14: trace = 2.438794386057058 (0.0351559% change) linmin: converged after 5 iterations. - iteration 15: trace = 2.438022815245383 (0.0316424% change) + iteration 15: trace = 2.43802281526741 (0.0316424% change) linmin: converged after 5 iterations. - iteration 16: trace = 2.437314214162286 (0.0290688% change) + iteration 16: trace = 2.437314214189137 (0.0290688% change) linmin: converged after 5 iterations. - iteration 17: trace = 2.436427434786529 (0.0363901% change) + iteration 17: trace = 2.436427434798389 (0.0363901% change) linmin: converged after 5 iterations. - iteration 18: trace = 2.435606064883372 (0.0337177% change) + iteration 18: trace = 2.435606064887636 (0.0337177% change) linmin: converged after 5 iterations. - iteration 19: trace = 2.435080522313934 (0.0215798% change) + iteration 19: trace = 2.435080522321182 (0.0215798% change) linmin: converged after 5 iterations. - iteration 20: trace = 2.434730903992929 (0.0143586% change) + iteration 20: trace = 2.434730903995121 (0.0143586% change) linmin: converged after 5 iterations. - iteration 21: trace = 2.434515489420207 (0.00884796% change) - linmin: converged after 4 iterations. - iteration 22: trace = 2.43439015648767 (0.0051483% change) + iteration 21: trace = 2.434515489424045 (0.00884796% change) linmin: converged after 4 iterations. - iteration 23: trace = 2.43428994212513 (0.0041167% change) + iteration 22: trace = 2.434390156492517 (0.0051483% change) linmin: converged after 4 iterations. - iteration 24: trace = 2.434215166715971 (0.0030718% change) + iteration 23: trace = 2.434289942129963 (0.0041167% change) linmin: converged after 4 iterations. - iteration 25: trace = 2.43415114845797 (0.00262997% change) + iteration 24: trace = 2.434215166718979 (0.0030718% change) linmin: converged after 4 iterations. - iteration 26: trace = 2.434099388359072 (0.00212644% change) - linmin: converged after 4 iterations. - iteration 27: trace = 2.434069520683534 (0.00122706% change) + iteration 25: trace = 2.43415114846057 (0.00262997% change) + linmin: converged after 5 iterations. + iteration 26: trace = 2.434099388359106 (0.00212644% change) linmin: converged after 4 iterations. - iteration 28: trace = 2.434051894177866 (0.00072416% change) + iteration 27: trace = 2.434069520682713 (0.00122706% change) + linmin: converged after 6 iterations. + iteration 28: trace = 2.434051894177385 (0.00072416% change) linmin: converged after 6 iterations. - iteration 29: trace = 2.434040920660008 (0.000450834% change) + iteration 29: trace = 2.434040920659748 (0.000450834% change) linmin: converged after 6 iterations. - iteration 30: trace = 2.434034872116067 (0.000248498% change) + iteration 30: trace = 2.434034872115986 (0.000248498% change) linmin: converged after 5 iterations. - iteration 31: trace = 2.434031134496718 (0.000153557% change) + iteration 31: trace = 2.434031134496804 (0.000153557% change) linmin: converged after 5 iterations. - iteration 32: trace = 2.434028967612021 (8.90246e-05% change) + iteration 32: trace = 2.434028967612147 (8.90246e-05% change) linmin: converged after 5 iterations. - iteration 33: trace = 2.434027725302496 (5.10392e-05% change) + iteration 33: trace = 2.434027725302595 (5.10392e-05% change) + linmin: converged after 6 iterations. + iteration 34: trace = 2.434026886520718 (3.44607e-05% change) linmin: converged after 5 iterations. - iteration 34: trace = 2.43402688652064 (3.44607e-05% change) + iteration 35: trace = 2.43402613865067 (3.07256e-05% change) linmin: converged after 5 iterations. - iteration 35: trace = 2.434026138650661 (3.07256e-05% change) + iteration 36: trace = 2.4340254509205 (2.82548e-05% change) linmin: converged after 5 iterations. - iteration 36: trace = 2.434025450920533 (2.82548e-05% change) + iteration 37: trace = 2.434024951043304 (2.05371e-05% change) linmin: converged after 5 iterations. - iteration 37: trace = 2.434024951043302 (2.05371e-05% change) + iteration 38: trace = 2.434024674066363 (1.13794e-05% change) linmin: converged after 5 iterations. - iteration 38: trace = 2.434024674066367 (1.13794e-05% change) - linmin: converged after 11 iterations. - iteration 39: trace = 2.434024546234764 (5.25186e-06% change) + iteration 39: trace = 2.434024546234761 (5.25186e-06% change) linmin: converged after 4 iterations. - iteration 40: trace = 2.434024472708239 (3.02078e-06% change) - linmin: converged after 16 iterations. - iteration 41: trace = 2.434024422641628 (2.05695e-06% change) + iteration 40: trace = 2.434024472707927 (3.02079e-06% change) + linmin: converged after 7 iterations. + iteration 41: trace = 2.434024422642368 (2.0569e-06% change) linmin: converged after 5 iterations. - iteration 42: trace = 2.434024388298194 (1.41097e-06% change) - linmin: converged after 10 iterations. - iteration 43: trace = 2.434024363245127 (1.02929e-06% change) + iteration 42: trace = 2.434024388298618 (1.41099e-06% change) + linmin: converged after 7 iterations. + iteration 43: trace = 2.434024363245329 (1.02929e-06% change) linmin: converged after 2 iterations. - iteration 44: trace = 2.434024345052513 (7.47429e-07% change) + iteration 44: trace = 2.434024345052931 (7.47421e-07% change) + linmin: converged after 3 iterations. + iteration 45: trace = 2.434024334362956 (4.39189e-07% change) + linmin: converged after 7 iterations. + iteration 46: trace = 2.434024326948149 (3.04632e-07% change) linmin: converged after 2 iterations. - iteration 45: trace = 2.434024334362809 (4.39178e-07% change) + iteration 47: trace = 2.434024320899215 (2.48516e-07% change) linmin: converged after 2 iterations. - iteration 46: trace = 2.434024326947982 (3.04632e-07% change) + iteration 48: trace = 2.434024317216479 (1.51302e-07% change) linmin: converged after 2 iterations. - iteration 47: trace = 2.434024320899082 (2.48514e-07% change) - linmin: converged after 3 iterations. - iteration 48: trace = 2.434024317216461 (1.51298e-07% change) + iteration 49: trace = 2.434024315166997 (8.42014e-08% change) linmin: converged after 2 iterations. - iteration 49: trace = 2.434024315166989 (8.4201e-08% change) + iteration 50: trace = 2.434024314138602 (4.22508e-08% change) linmin: converged after 2 iterations. - iteration 50: trace = 2.434024314138627 (4.22495e-08% change) - linmin: converged after 3 iterations. - iteration 51: trace = 2.434024313589964 (2.25414e-08% change) - linmin: converged after 3 iterations. - iteration 52: trace = 2.434024313234834 (1.45902e-08% change) - linmin: converged after 3 iterations. - iteration 53: trace = 2.434024312971761 (1.08082e-08% change) - linmin: converged after 5 iterations. - iteration 54: trace = 2.434024312719699 (1.03558e-08% change) + iteration 51: trace = 2.434024313589948 (2.2541e-08% change) + linmin: converged after 2 iterations. + iteration 52: trace = 2.434024313234822 (1.45901e-08% change) linmin: converged after 2 iterations. - iteration 55: trace = 2.434024312512227 (8.5238e-09% change) + iteration 53: trace = 2.434024312971753 (1.0808e-08% change) linmin: converged after 2 iterations. - iteration 56: trace = 2.434024312381284 (5.3797e-09% change) + iteration 54: trace = 2.434024312719689 (1.03559e-08% change) linmin: converged after 4 iterations. - iteration 57: trace = 2.434024312305171 (3.12702e-09% change) - linmin: converged after 3 iterations. - iteration 58: trace = 2.434024312262395 (1.75746e-09% change) - linmin: converged after 3 iterations. - iteration 59: trace = 2.434024312237022 (1.04241e-09% change) + iteration 55: trace = 2.434024312512236 (8.52303e-09% change) linmin: converged after 4 iterations. - iteration 60: trace = 2.434024312222581 (5.93293e-10% change) - linmin: converged after 3 iterations. - iteration 61: trace = 2.434024312214297 (3.40325e-10% change) + iteration 56: trace = 2.434024312381283 (5.38009e-09% change) linmin: converged after 3 iterations. - iteration 62: trace = 2.434024312207981 (2.59518e-10% change) + iteration 57: trace = 2.434024312305164 (3.12729e-09% change) + linmin: converged after 4 iterations. + iteration 58: trace = 2.434024312262389 (1.7574e-09% change) + linmin: converged after 6 iterations. + iteration 59: trace = 2.434024312237017 (1.0424e-09% change) + linmin: converged after 5 iterations. + iteration 60: trace = 2.434024312222584 (5.92946e-10% change) + linmin: converged after 4 iterations. + iteration 61: trace = 2.434024312214287 (3.40891e-10% change) linmin: converged after 3 iterations. - iteration 63: trace = 2.434024312203503 (1.83983e-10% change) + iteration 62: trace = 2.434024312207971 (2.59463e-10% change) + linmin: converged after 6 iterations. + iteration 63: trace = 2.434024312203509 (1.83326e-10% change) linmin: converged after 3 iterations. - iteration 64: trace = 2.434024312200226 (1.3463e-10% change) + iteration 64: trace = 2.434024312200225 (1.34922e-10% change) linmin: converged after 3 iterations. - iteration 65: trace = 2.43402431219786 (9.72097e-11% change) + iteration 65: trace = 2.434024312197838 (9.80672e-11% change) Finished solving for bands 41 to 50 after 65 iterations. Finished k-point with 79.8 mean iterations/band. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.0904454, 0.0904609, 0.0904609, 0.0944816, 0.190067, 0.190067, 0.190067, 0.190068, 0.19007, 0.190245, 0.190245, 0.203237, 0.237196, 0.237298, 0.237298, 0.240872, 0.246066, 0.246066, 0.246066, 0.257408, 0.267453, 0.26748, 0.26748, 0.279812, 0.3773, 0.423294, 0.423305, 0.426098, 0.426099, 0.460406, 0.460406, 0.460407, 0.460423, 0.460426, 0.46271, 0.462711, 0.465484, 0.465538, 0.469456, 0.469457, 0.469856, 0.474575, 0.480164, 0.480164, 0.490505, 0.499359, 0.49936, 0.511689, 0.51273, 0.51273 -elapsed time for k point: 69.55634021759033 -total elapsed time for run: 69.59357714653015 +elapsed time for k point: 377.16282320022583 +total elapsed time for run: 377.3686375617981 done Fixing e-field (band 25) phase by -0.243926 + -0.969794i; max ampl. = 0.816569 -Outputting fields to /tmp/meepFBAM2J/test_point_defect_state-0-e.k01.b25.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_point_defect_state-0-e.k01.b25.z.tm.h5... Fixing d-field (band 25) phase by -1 + -3.2103e-07i; max ampl. = 3.30563 D-energy-components:, 1, 25, 0, 0, 1 Initializing eigensolver data @@ -66612,7 +66611,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.014231681823730469 +elapsed time for initialization: 0.0489046573638916 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -66749,245 +66748,245 @@ iteration 58: trace = 0.00104513236917925 (1.91429% change) large trace change predicted (5.01463%) linmin: converged after 3 iterations. - iteration 59: trace = 0.0009893701135198281 (5.48166% change) + iteration 59: trace = 0.0009893701135198292 (5.48166% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0009134884190754318 (7.97555% change) + iteration 60: trace = 0.0009134884190754299 (7.97555% change) linmin: converged after 3 iterations. - iteration 61: trace = 0.0008747574426590745 (4.33173% change) + iteration 61: trace = 0.0008747574426590694 (4.33173% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.000858354469847565 (1.89289% change) + iteration 62: trace = 0.000858354469847563 (1.89289% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0008424113301520901 (1.87482% change) + iteration 63: trace = 0.0008424113301520909 (1.87482% change) linmin: converged after 3 iterations. - iteration 64: trace = 0.0008152380191264982 (3.27854% change) + iteration 64: trace = 0.0008152380191264975 (3.27854% change) linmin: converged after 3 iterations. - iteration 65: trace = 0.0007878477209784786 (3.4172% change) + iteration 65: trace = 0.0007878477209784779 (3.4172% change) linmin: converged after 4 iterations. - iteration 66: trace = 0.0007745627297707628 (1.70058% change) + iteration 66: trace = 0.0007745627297707618 (1.70058% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0007672194415439306 (0.952571% change) + iteration 67: trace = 0.0007672194415439325 (0.952571% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0007562123534745159 (1.44504% change) + iteration 68: trace = 0.0007562123534745165 (1.44504% change) large trace change predicted (3.45965%) linmin: converged after 3 iterations. - iteration 69: trace = 0.0007292232463818434 (3.63383% change) + iteration 69: trace = 0.0007292232463818413 (3.63383% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.000720171878879658 (1.24899% change) + iteration 70: trace = 0.0007201718788796592 (1.24899% change) large trace change predicted (5.3862%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006820040470914096 (5.44409% change) + iteration 71: trace = 0.0006820040470914168 (5.44409% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006742704060955606 (1.14042% change) + iteration 72: trace = 0.0006742704060955676 (1.14042% change) large trace change predicted (28.309%) linmin: converged after 4 iterations. - iteration 73: trace = 0.0005003027005619296 (29.6223% change) + iteration 73: trace = 0.0005003027005612641 (29.6223% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.000490365838401777 (2.00609% change) + iteration 74: trace = 0.0004903658384017742 (2.00609% change) large trace change predicted (6.19981%) linmin: converged after 4 iterations. - iteration 75: trace = 0.0004599272329149868 (6.40615% change) + iteration 75: trace = 0.0004599272329149532 (6.40615% change) linmin: converged after 3 iterations. - iteration 76: trace = 0.0004555356683804556 (0.959419% change) + iteration 76: trace = 0.0004555356683804523 (0.959419% change) linmin: converged after 3 iterations. - iteration 77: trace = 0.00045493958832287 (0.130938% change) + iteration 77: trace = 0.0004549395883227713 (0.130938% change) large trace change predicted (0.67778%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0004518602134421153 (0.679174% change) + iteration 78: trace = 0.0004518602134421152 (0.679174% change) linmin: converged after 3 iterations. - iteration 79: trace = 0.0004469389689300242 (1.09507% change) + iteration 79: trace = 0.0004469389689295624 (1.09507% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0004430305347445143 (0.87833% change) + iteration 80: trace = 0.0004430305347444902 (0.87833% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0004426074253562628 (0.0955491% change) + iteration 81: trace = 0.000442607425356213 (0.0955491% change) large trace change predicted (1.38401%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0004365008052143844 (1.38928% change) + iteration 82: trace = 0.0004365008052143807 (1.38928% change) linmin: converged after 2 iterations. - iteration 83: trace = 0.0004357919435503435 (0.162528% change) + iteration 83: trace = 0.0004357919435499626 (0.162528% change) large trace change predicted (0.763752%) linmin: converged after 4 iterations. - iteration 84: trace = 0.0004324623297514738 (0.766967% change) + iteration 84: trace = 0.0004324623297514571 (0.766967% change) linmin: converged after 2 iterations. - iteration 85: trace = 0.000432289073001036 (0.0400709% change) + iteration 85: trace = 0.0004322890730010333 (0.0400709% change) large trace change predicted (1.24372%) linmin: converged after 4 iterations. - iteration 86: trace = 0.0004268775609673482 (1.25971% change) + iteration 86: trace = 0.0004268775609671831 (1.25971% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.000426488620218929 (0.0911545% change) + iteration 87: trace = 0.000426488620218934 (0.0911545% change) large trace change predicted (0.708716%) linmin: converged after 4 iterations. - iteration 88: trace = 0.0004234535788968569 (0.714176% change) + iteration 88: trace = 0.0004234535788968159 (0.714176% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0004232426024739949 (0.0498352% change) + iteration 89: trace = 0.0004232426024739935 (0.0498352% change) large trace change predicted (0.349643%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0004217579218241389 (0.351403% change) + iteration 90: trace = 0.0004217579218232346 (0.351403% change) linmin: converged after 4 iterations. - iteration 91: trace = 0.0004207658759738874 (0.235494% change) + iteration 91: trace = 0.0004207658759738886 (0.235494% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.0004196438065784965 (0.267029% change) + iteration 92: trace = 0.000419643806578354 (0.267029% change) linmin: converged after 4 iterations. - iteration 93: trace = 0.0004186306125287541 (0.241733% change) + iteration 93: trace = 0.0004186306125287615 (0.241733% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0004184953846839999 (0.0323076% change) + iteration 94: trace = 0.0004184953846838694 (0.0323076% change) large trace change predicted (0.125504%) linmin: converged after 4 iterations. - iteration 95: trace = 0.0004179692102346515 (0.125809% change) + iteration 95: trace = 0.0004179692102346542 (0.125809% change) linmin: converged after 4 iterations. - iteration 96: trace = 0.0004174146485235401 (0.132768% change) + iteration 96: trace = 0.0004174146485233506 (0.132768% change) linmin: converged after 4 iterations. - iteration 97: trace = 0.0004169210653863607 (0.118318% change) + iteration 97: trace = 0.0004169210653863518 (0.118318% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0004168953516526212 (0.00616772% change) + iteration 98: trace = 0.000416895351652614 (0.00616772% change) large trace change predicted (0.194111%) linmin: converged after 4 iterations. - iteration 99: trace = 0.0004160835439875339 (0.194917% change) + iteration 99: trace = 0.0004160835439875391 (0.194917% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0004159547361828121 (0.030962% change) + iteration 100: trace = 0.0004159547361826709 (0.030962% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0004157198047668405 (0.056496% change) + iteration 101: trace = 0.0004157198047668428 (0.056496% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0004156861673654086 (0.00809169% change) + iteration 102: trace = 0.0004156861673653842 (0.00809169% change) large trace change predicted (0.161367%) linmin: converged after 3 iterations. - iteration 103: trace = 0.0004150157701166531 (0.161405% change) + iteration 103: trace = 0.0004150157701166503 (0.161405% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0004149907929756343 (0.00601854% change) + iteration 104: trace = 0.0004149907929756055 (0.00601854% change) large trace change predicted (0.0549512%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0004147628363877602 (0.0549456% change) + iteration 105: trace = 0.0004147628363877637 (0.0549456% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0004147394189410975 (0.00564614% change) + iteration 106: trace = 0.00041473941894106 (0.00564614% change) large trace change predicted (0.0338928%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0004145988939496256 (0.0338885% change) + iteration 107: trace = 0.000414598893949622 (0.0338885% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0004145923269926584 (0.00158394% change) + iteration 108: trace = 0.0004145923269926535 (0.00158394% change) large trace change predicted (0.0368808%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0004144394960417955 (0.0368697% change) + iteration 109: trace = 0.0004144394960417982 (0.0368697% change) linmin: converged after 3 iterations. - iteration 110: trace = 0.0004143662526703303 (0.0176744% change) + iteration 110: trace = 0.0004143662526703229 (0.0176744% change) linmin: converged after 3 iterations. - iteration 111: trace = 0.0004143003725873115 (0.0159003% change) + iteration 111: trace = 0.0004143003725873108 (0.0159003% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0004142972990297622 (0.00074187% change) + iteration 112: trace = 0.0004142972990297597 (0.00074187% change) large trace change predicted (0.0409684%) linmin: converged after 3 iterations. - iteration 113: trace = 0.0004141279401301865 (0.0408869% change) + iteration 113: trace = 0.000414127940130185 (0.0408869% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0004141257884175344 (0.000519578% change) + iteration 114: trace = 0.0004141257884175342 (0.000519578% change) large trace change predicted (0.00468265%) linmin: converged after 3 iterations. - iteration 115: trace = 0.0004141063987730476 (0.00468218% change) + iteration 115: trace = 0.0004141063987730488 (0.00468218% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0004141042374139381 (0.000521935% change) + iteration 116: trace = 0.0004141042374139382 (0.000521935% change) large trace change predicted (0.0181301%) linmin: converged after 2 iterations. - iteration 117: trace = 0.000414029149370798 (0.0181343% change) + iteration 117: trace = 0.0004140291493707971 (0.0181343% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0004140277758762922 (0.000331739% change) + iteration 118: trace = 0.0004140277758762924 (0.000331739% change) large trace change predicted (0.00913413%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0004139899444001901 (0.00913784% change) + iteration 119: trace = 0.0004139899444001971 (0.00913784% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0004139873451097992 (0.000627865% change) + iteration 120: trace = 0.0004139873451098017 (0.000627865% change) large trace change predicted (0.00364927%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0004139722345276474 (0.00365008% change) + iteration 121: trace = 0.0004139722345276518 (0.00365008% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0004139689704135286 (0.000788489% change) + iteration 122: trace = 0.0004139689704135331 (0.000788489% change) large trace change predicted (0.00587122%) linmin: converged after 2 iterations. - iteration 123: trace = 0.000413944655586168 (0.00587376% change) + iteration 123: trace = 0.0004139446555861704 (0.00587376% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.000413944237192082 (0.000101075% change) + iteration 124: trace = 0.0004139442371920818 (0.000101075% change) large trace change predicted (0.000893311%) linmin: converged after 2 iterations. - iteration 125: trace = 0.0004139405390532732 (0.000893395% change) + iteration 125: trace = 0.0004139405390532763 (0.000893395% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0004139381541982378 (0.000576136% change) + iteration 126: trace = 0.0004139381541982404 (0.000576136% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0004139350539611391 (0.000748964% change) + iteration 127: trace = 0.0004139350539611409 (0.000748964% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0004139349273143458 (3.05958e-05% change) + iteration 128: trace = 0.0004139349273143466 (3.05958e-05% change) large trace change predicted (0.000511258%) linmin: converged after 2 iterations. - iteration 129: trace = 0.0004139328107957841 (0.000511318% change) + iteration 129: trace = 0.0004139328107957864 (0.000511318% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0004139318232555446 (0.000238575% change) + iteration 130: trace = 0.0004139318232555436 (0.000238575% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0004139304983430083 (0.00032008% change) + iteration 131: trace = 0.0004139304983430069 (0.00032008% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.0004139304263365201 (1.73958e-05% change) + iteration 132: trace = 0.000413930426336523 (1.73958e-05% change) large trace change predicted (0.000339426%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0004139290212292437 (0.000339456% change) + iteration 133: trace = 0.000413929021229246 (0.000339456% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.0004139288694255449 (3.66739e-05% change) + iteration 134: trace = 0.000413928869425541 (3.66739e-05% change) large trace change predicted (0.000224736%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0004139279391458783 (0.000224744% change) + iteration 135: trace = 0.0004139279391458814 (0.000224744% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0004139270056164049 (0.00022553% change) + iteration 136: trace = 0.0004139270056164055 (0.00022553% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0004139264559420514 (0.000132795% change) + iteration 137: trace = 0.0004139264559420506 (0.000132795% change) linmin: converged after 2 iterations. - iteration 138: trace = 0.0004139264207779513 (8.49525e-06% change) + iteration 138: trace = 0.0004139264207779527 (8.49525e-06% change) large trace change predicted (7.61595e-05%) linmin: converged after 2 iterations. - iteration 139: trace = 0.0004139261055340439 (7.61594e-05% change) + iteration 139: trace = 0.0004139261055340373 (7.61594e-05% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 140: trace = 0.0004139258681095789 (5.73592e-05% change) + iteration 140: trace = 0.0004139258681095767 (5.73592e-05% change) linmin: converged after 2 iterations. - iteration 141: trace = 0.0004139258431681121 (6.02559e-06% change) + iteration 141: trace = 0.0004139258431681084 (6.02559e-06% change) large trace change predicted (7.23448e-05%) linmin: converged after 2 iterations. - iteration 142: trace = 0.0004139255437176716 (7.2344e-05% change) + iteration 142: trace = 0.0004139255437176683 (7.2344e-05% change) linmin: converged after 2 iterations. - iteration 143: trace = 0.0004139249894461593 (0.000133906% change) + iteration 143: trace = 0.0004139249894461562 (0.000133906% change) linmin: converged after 2 iterations. - iteration 144: trace = 0.0004139249792129126 (2.47225e-06% change) + iteration 144: trace = 0.0004139249792129146 (2.47225e-06% change) large trace change predicted (7.06562e-05%) linmin: converged after 2 iterations. - iteration 145: trace = 0.0004139246867595031 (7.06537e-05% change) + iteration 145: trace = 0.0004139246867594979 (7.06538e-05% change) linmin: converged after 2 iterations. - iteration 146: trace = 0.000413924518254658 (4.07091e-05% change) + iteration 146: trace = 0.0004139245182543499 (4.07091e-05% change) linmin: converged after 2 iterations. - iteration 147: trace = 0.0004139244454850266 (1.75804e-05% change) + iteration 147: trace = 0.0004139244454850215 (1.75803e-05% change) linmin: converged after 2 iterations. - iteration 148: trace = 0.0004139244240452606 (5.17963e-06% change) + iteration 148: trace = 0.0004139244240451057 (5.17967e-06% change) large trace change predicted (4.81328e-05%) linmin: converged after 2 iterations. - iteration 149: trace = 0.0004139242248160028 (4.81318e-05% change) + iteration 149: trace = 0.0004139242248159992 (4.81318e-05% change) linmin: converged after 2 iterations. - iteration 150: trace = 0.0004139240693342984 (3.75628e-05% change) + iteration 150: trace = 0.0004139240693342946 (3.75628e-05% change) linmin: converged after 2 iterations. - iteration 151: trace = 0.0004139239641619481 (2.54086e-05% change) + iteration 151: trace = 0.0004139239641619101 (2.54086e-05% change) linmin: converged after 2 iterations. - iteration 152: trace = 0.0004139239522114494 (2.88712e-06% change) - large trace change predicted (2.7665e-05%) + iteration 152: trace = 0.0004139239522114461 (2.88712e-06% change) + large trace change predicted (2.76653e-05%) linmin: converged after 2 iterations. - iteration 153: trace = 0.0004139238376993716 (2.7665e-05% change) + iteration 153: trace = 0.0004139238376982467 (2.76653e-05% change) linmin: converged after 2 iterations. - iteration 154: trace = 0.0004139237782389006 (1.43651e-05% change) + iteration 154: trace = 0.0004139237782389009 (1.43648e-05% change) linmin: converged after 2 iterations. - iteration 155: trace = 0.0004139236861952543 (2.22369e-05% change) + iteration 155: trace = 0.0004139236861952396 (2.22369e-05% change) linmin: converged after 2 iterations. - iteration 156: trace = 0.0004139236797092934 (1.56695e-06% change) + iteration 156: trace = 0.0004139236797092943 (1.56694e-06% change) large trace change predicted (1.2381e-05%) linmin: converged after 2 iterations. - iteration 157: trace = 0.0004139236284611265 (1.23811e-05% change) + iteration 157: trace = 0.0004139236284611274 (1.23811e-05% change) linmin: converged after 2 iterations. - iteration 158: trace = 0.0004139236190766696 (2.2672e-06% change) + iteration 158: trace = 0.0004139236190765908 (2.26721e-06% change) linmin: converged after 2 iterations. - iteration 159: trace = 0.0004139236165391864 (6.13032e-07% change) + iteration 159: trace = 0.0004139236165391871 (6.13013e-07% change) Finished solving for bands 1 to 1 after 159 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.3773 -elapsed time for k point: 1.8572313785552979 -total elapsed time for run: 1.8716239929199219 +elapsed time for k point: 8.268392324447632 +total elapsed time for run: 8.317556858062744 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -67067,7 +67066,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.012998104095458984 +elapsed time for initialization: 0.024448156356811523 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -67204,245 +67203,245 @@ iteration 58: trace = 0.00104513236917925 (1.91429% change) large trace change predicted (5.01463%) linmin: converged after 3 iterations. - iteration 59: trace = 0.0009893701135198281 (5.48166% change) + iteration 59: trace = 0.0009893701135198292 (5.48166% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0009134884190754318 (7.97555% change) + iteration 60: trace = 0.0009134884190754299 (7.97555% change) linmin: converged after 3 iterations. - iteration 61: trace = 0.0008747574426590745 (4.33173% change) + iteration 61: trace = 0.0008747574426590694 (4.33173% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.000858354469847565 (1.89289% change) + iteration 62: trace = 0.000858354469847563 (1.89289% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0008424113301520901 (1.87482% change) + iteration 63: trace = 0.0008424113301520909 (1.87482% change) linmin: converged after 3 iterations. - iteration 64: trace = 0.0008152380191264982 (3.27854% change) + iteration 64: trace = 0.0008152380191264975 (3.27854% change) linmin: converged after 3 iterations. - iteration 65: trace = 0.0007878477209784786 (3.4172% change) + iteration 65: trace = 0.0007878477209784779 (3.4172% change) linmin: converged after 4 iterations. - iteration 66: trace = 0.0007745627297707628 (1.70058% change) + iteration 66: trace = 0.0007745627297707618 (1.70058% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0007672194415439306 (0.952571% change) + iteration 67: trace = 0.0007672194415439325 (0.952571% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0007562123534745159 (1.44504% change) + iteration 68: trace = 0.0007562123534745165 (1.44504% change) large trace change predicted (3.45965%) linmin: converged after 3 iterations. - iteration 69: trace = 0.0007292232463818434 (3.63383% change) + iteration 69: trace = 0.0007292232463818413 (3.63383% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.000720171878879658 (1.24899% change) + iteration 70: trace = 0.0007201718788796592 (1.24899% change) large trace change predicted (5.3862%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006820040470914096 (5.44409% change) + iteration 71: trace = 0.0006820040470914168 (5.44409% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006742704060955606 (1.14042% change) + iteration 72: trace = 0.0006742704060955676 (1.14042% change) large trace change predicted (28.309%) linmin: converged after 4 iterations. - iteration 73: trace = 0.0005003027005619296 (29.6223% change) + iteration 73: trace = 0.0005003027005612641 (29.6223% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.000490365838401777 (2.00609% change) + iteration 74: trace = 0.0004903658384017742 (2.00609% change) large trace change predicted (6.19981%) linmin: converged after 4 iterations. - iteration 75: trace = 0.0004599272329149868 (6.40615% change) + iteration 75: trace = 0.0004599272329149532 (6.40615% change) linmin: converged after 3 iterations. - iteration 76: trace = 0.0004555356683804556 (0.959419% change) + iteration 76: trace = 0.0004555356683804523 (0.959419% change) linmin: converged after 3 iterations. - iteration 77: trace = 0.00045493958832287 (0.130938% change) + iteration 77: trace = 0.0004549395883227713 (0.130938% change) large trace change predicted (0.67778%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0004518602134421153 (0.679174% change) + iteration 78: trace = 0.0004518602134421152 (0.679174% change) linmin: converged after 3 iterations. - iteration 79: trace = 0.0004469389689300242 (1.09507% change) + iteration 79: trace = 0.0004469389689295624 (1.09507% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0004430305347445143 (0.87833% change) + iteration 80: trace = 0.0004430305347444902 (0.87833% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0004426074253562628 (0.0955491% change) + iteration 81: trace = 0.000442607425356213 (0.0955491% change) large trace change predicted (1.38401%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0004365008052143844 (1.38928% change) + iteration 82: trace = 0.0004365008052143807 (1.38928% change) linmin: converged after 2 iterations. - iteration 83: trace = 0.0004357919435503435 (0.162528% change) + iteration 83: trace = 0.0004357919435499626 (0.162528% change) large trace change predicted (0.763752%) linmin: converged after 4 iterations. - iteration 84: trace = 0.0004324623297514738 (0.766967% change) + iteration 84: trace = 0.0004324623297514571 (0.766967% change) linmin: converged after 2 iterations. - iteration 85: trace = 0.000432289073001036 (0.0400709% change) + iteration 85: trace = 0.0004322890730010333 (0.0400709% change) large trace change predicted (1.24372%) linmin: converged after 4 iterations. - iteration 86: trace = 0.0004268775609673482 (1.25971% change) + iteration 86: trace = 0.0004268775609671831 (1.25971% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.000426488620218929 (0.0911545% change) + iteration 87: trace = 0.000426488620218934 (0.0911545% change) large trace change predicted (0.708716%) linmin: converged after 4 iterations. - iteration 88: trace = 0.0004234535788968569 (0.714176% change) + iteration 88: trace = 0.0004234535788968159 (0.714176% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0004232426024739949 (0.0498352% change) + iteration 89: trace = 0.0004232426024739935 (0.0498352% change) large trace change predicted (0.349643%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0004217579218241389 (0.351403% change) + iteration 90: trace = 0.0004217579218232346 (0.351403% change) linmin: converged after 4 iterations. - iteration 91: trace = 0.0004207658759738874 (0.235494% change) + iteration 91: trace = 0.0004207658759738886 (0.235494% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.0004196438065784965 (0.267029% change) + iteration 92: trace = 0.000419643806578354 (0.267029% change) linmin: converged after 4 iterations. - iteration 93: trace = 0.0004186306125287541 (0.241733% change) + iteration 93: trace = 0.0004186306125287615 (0.241733% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0004184953846839999 (0.0323076% change) + iteration 94: trace = 0.0004184953846838694 (0.0323076% change) large trace change predicted (0.125504%) linmin: converged after 4 iterations. - iteration 95: trace = 0.0004179692102346515 (0.125809% change) + iteration 95: trace = 0.0004179692102346542 (0.125809% change) linmin: converged after 4 iterations. - iteration 96: trace = 0.0004174146485235401 (0.132768% change) + iteration 96: trace = 0.0004174146485233506 (0.132768% change) linmin: converged after 4 iterations. - iteration 97: trace = 0.0004169210653863607 (0.118318% change) + iteration 97: trace = 0.0004169210653863518 (0.118318% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0004168953516526212 (0.00616772% change) + iteration 98: trace = 0.000416895351652614 (0.00616772% change) large trace change predicted (0.194111%) linmin: converged after 4 iterations. - iteration 99: trace = 0.0004160835439875339 (0.194917% change) + iteration 99: trace = 0.0004160835439875391 (0.194917% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0004159547361828121 (0.030962% change) + iteration 100: trace = 0.0004159547361826709 (0.030962% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0004157198047668405 (0.056496% change) + iteration 101: trace = 0.0004157198047668428 (0.056496% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0004156861673654086 (0.00809169% change) + iteration 102: trace = 0.0004156861673653842 (0.00809169% change) large trace change predicted (0.161367%) linmin: converged after 3 iterations. - iteration 103: trace = 0.0004150157701166531 (0.161405% change) + iteration 103: trace = 0.0004150157701166503 (0.161405% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0004149907929756343 (0.00601854% change) + iteration 104: trace = 0.0004149907929756055 (0.00601854% change) large trace change predicted (0.0549512%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0004147628363877602 (0.0549456% change) + iteration 105: trace = 0.0004147628363877637 (0.0549456% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0004147394189410975 (0.00564614% change) + iteration 106: trace = 0.00041473941894106 (0.00564614% change) large trace change predicted (0.0338928%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0004145988939496256 (0.0338885% change) + iteration 107: trace = 0.000414598893949622 (0.0338885% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0004145923269926584 (0.00158394% change) + iteration 108: trace = 0.0004145923269926535 (0.00158394% change) large trace change predicted (0.0368808%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0004144394960417955 (0.0368697% change) + iteration 109: trace = 0.0004144394960417982 (0.0368697% change) linmin: converged after 3 iterations. - iteration 110: trace = 0.0004143662526703303 (0.0176744% change) + iteration 110: trace = 0.0004143662526703229 (0.0176744% change) linmin: converged after 3 iterations. - iteration 111: trace = 0.0004143003725873115 (0.0159003% change) + iteration 111: trace = 0.0004143003725873108 (0.0159003% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0004142972990297622 (0.00074187% change) + iteration 112: trace = 0.0004142972990297597 (0.00074187% change) large trace change predicted (0.0409684%) linmin: converged after 3 iterations. - iteration 113: trace = 0.0004141279401301865 (0.0408869% change) + iteration 113: trace = 0.000414127940130185 (0.0408869% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0004141257884175344 (0.000519578% change) + iteration 114: trace = 0.0004141257884175342 (0.000519578% change) large trace change predicted (0.00468265%) linmin: converged after 3 iterations. - iteration 115: trace = 0.0004141063987730476 (0.00468218% change) + iteration 115: trace = 0.0004141063987730488 (0.00468218% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0004141042374139381 (0.000521935% change) + iteration 116: trace = 0.0004141042374139382 (0.000521935% change) large trace change predicted (0.0181301%) linmin: converged after 2 iterations. - iteration 117: trace = 0.000414029149370798 (0.0181343% change) + iteration 117: trace = 0.0004140291493707971 (0.0181343% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0004140277758762922 (0.000331739% change) + iteration 118: trace = 0.0004140277758762924 (0.000331739% change) large trace change predicted (0.00913413%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0004139899444001901 (0.00913784% change) + iteration 119: trace = 0.0004139899444001971 (0.00913784% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0004139873451097992 (0.000627865% change) + iteration 120: trace = 0.0004139873451098017 (0.000627865% change) large trace change predicted (0.00364927%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0004139722345276474 (0.00365008% change) + iteration 121: trace = 0.0004139722345276518 (0.00365008% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0004139689704135286 (0.000788489% change) + iteration 122: trace = 0.0004139689704135331 (0.000788489% change) large trace change predicted (0.00587122%) linmin: converged after 2 iterations. - iteration 123: trace = 0.000413944655586168 (0.00587376% change) + iteration 123: trace = 0.0004139446555861704 (0.00587376% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.000413944237192082 (0.000101075% change) + iteration 124: trace = 0.0004139442371920818 (0.000101075% change) large trace change predicted (0.000893311%) linmin: converged after 2 iterations. - iteration 125: trace = 0.0004139405390532732 (0.000893395% change) + iteration 125: trace = 0.0004139405390532763 (0.000893395% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0004139381541982378 (0.000576136% change) + iteration 126: trace = 0.0004139381541982404 (0.000576136% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0004139350539611391 (0.000748964% change) + iteration 127: trace = 0.0004139350539611409 (0.000748964% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0004139349273143458 (3.05958e-05% change) + iteration 128: trace = 0.0004139349273143466 (3.05958e-05% change) large trace change predicted (0.000511258%) linmin: converged after 2 iterations. - iteration 129: trace = 0.0004139328107957841 (0.000511318% change) + iteration 129: trace = 0.0004139328107957864 (0.000511318% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0004139318232555446 (0.000238575% change) + iteration 130: trace = 0.0004139318232555436 (0.000238575% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0004139304983430083 (0.00032008% change) + iteration 131: trace = 0.0004139304983430069 (0.00032008% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.0004139304263365201 (1.73958e-05% change) + iteration 132: trace = 0.000413930426336523 (1.73958e-05% change) large trace change predicted (0.000339426%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0004139290212292437 (0.000339456% change) + iteration 133: trace = 0.000413929021229246 (0.000339456% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.0004139288694255449 (3.66739e-05% change) + iteration 134: trace = 0.000413928869425541 (3.66739e-05% change) large trace change predicted (0.000224736%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0004139279391458783 (0.000224744% change) + iteration 135: trace = 0.0004139279391458814 (0.000224744% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0004139270056164049 (0.00022553% change) + iteration 136: trace = 0.0004139270056164055 (0.00022553% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0004139264559420514 (0.000132795% change) + iteration 137: trace = 0.0004139264559420506 (0.000132795% change) linmin: converged after 2 iterations. - iteration 138: trace = 0.0004139264207779513 (8.49525e-06% change) + iteration 138: trace = 0.0004139264207779527 (8.49525e-06% change) large trace change predicted (7.61595e-05%) linmin: converged after 2 iterations. - iteration 139: trace = 0.0004139261055340439 (7.61594e-05% change) + iteration 139: trace = 0.0004139261055340373 (7.61594e-05% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 140: trace = 0.0004139258681095789 (5.73592e-05% change) + iteration 140: trace = 0.0004139258681095767 (5.73592e-05% change) linmin: converged after 2 iterations. - iteration 141: trace = 0.0004139258431681121 (6.02559e-06% change) + iteration 141: trace = 0.0004139258431681084 (6.02559e-06% change) large trace change predicted (7.23448e-05%) linmin: converged after 2 iterations. - iteration 142: trace = 0.0004139255437176716 (7.2344e-05% change) + iteration 142: trace = 0.0004139255437176683 (7.2344e-05% change) linmin: converged after 2 iterations. - iteration 143: trace = 0.0004139249894461593 (0.000133906% change) + iteration 143: trace = 0.0004139249894461562 (0.000133906% change) linmin: converged after 2 iterations. - iteration 144: trace = 0.0004139249792129126 (2.47225e-06% change) + iteration 144: trace = 0.0004139249792129146 (2.47225e-06% change) large trace change predicted (7.06562e-05%) linmin: converged after 2 iterations. - iteration 145: trace = 0.0004139246867595031 (7.06537e-05% change) + iteration 145: trace = 0.0004139246867594979 (7.06538e-05% change) linmin: converged after 2 iterations. - iteration 146: trace = 0.000413924518254658 (4.07091e-05% change) + iteration 146: trace = 0.0004139245182543499 (4.07091e-05% change) linmin: converged after 2 iterations. - iteration 147: trace = 0.0004139244454850266 (1.75804e-05% change) + iteration 147: trace = 0.0004139244454850215 (1.75803e-05% change) linmin: converged after 2 iterations. - iteration 148: trace = 0.0004139244240452606 (5.17963e-06% change) + iteration 148: trace = 0.0004139244240451057 (5.17967e-06% change) large trace change predicted (4.81328e-05%) linmin: converged after 2 iterations. - iteration 149: trace = 0.0004139242248160028 (4.81318e-05% change) + iteration 149: trace = 0.0004139242248159992 (4.81318e-05% change) linmin: converged after 2 iterations. - iteration 150: trace = 0.0004139240693342984 (3.75628e-05% change) + iteration 150: trace = 0.0004139240693342946 (3.75628e-05% change) linmin: converged after 2 iterations. - iteration 151: trace = 0.0004139239641619481 (2.54086e-05% change) + iteration 151: trace = 0.0004139239641619101 (2.54086e-05% change) linmin: converged after 2 iterations. - iteration 152: trace = 0.0004139239522114494 (2.88712e-06% change) - large trace change predicted (2.7665e-05%) + iteration 152: trace = 0.0004139239522114461 (2.88712e-06% change) + large trace change predicted (2.76653e-05%) linmin: converged after 2 iterations. - iteration 153: trace = 0.0004139238376993716 (2.7665e-05% change) + iteration 153: trace = 0.0004139238376982467 (2.76653e-05% change) linmin: converged after 2 iterations. - iteration 154: trace = 0.0004139237782389006 (1.43651e-05% change) + iteration 154: trace = 0.0004139237782389009 (1.43648e-05% change) linmin: converged after 2 iterations. - iteration 155: trace = 0.0004139236861952543 (2.22369e-05% change) + iteration 155: trace = 0.0004139236861952396 (2.22369e-05% change) linmin: converged after 2 iterations. - iteration 156: trace = 0.0004139236797092934 (1.56695e-06% change) + iteration 156: trace = 0.0004139236797092943 (1.56694e-06% change) large trace change predicted (1.2381e-05%) linmin: converged after 2 iterations. - iteration 157: trace = 0.0004139236284611265 (1.23811e-05% change) + iteration 157: trace = 0.0004139236284611274 (1.23811e-05% change) linmin: converged after 2 iterations. - iteration 158: trace = 0.0004139236190766696 (2.2672e-06% change) + iteration 158: trace = 0.0004139236190765908 (2.26721e-06% change) linmin: converged after 2 iterations. - iteration 159: trace = 0.0004139236165391864 (6.13032e-07% change) + iteration 159: trace = 0.0004139236165391871 (6.13013e-07% change) Finished solving for bands 1 to 1 after 159 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.3773 -elapsed time for k point: 2.0637335777282715 -total elapsed time for run: 2.0769007205963135 +elapsed time for k point: 4.700574159622192 +total elapsed time for run: 4.725223779678345 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -67522,7 +67521,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.026056766510009766 +elapsed time for initialization: 0.047678232192993164 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -67967,8 +67966,8 @@ iteration 187: trace = 0.001795102514608241 (4.93553e-07% change) Finished solving for bands 1 to 1 after 187 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.282209 -elapsed time for k point: 3.1079084873199463 -total elapsed time for run: 3.134099245071411 +elapsed time for k point: 7.826050519943237 +total elapsed time for run: 7.873985528945923 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -68048,7 +68047,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.029860734939575195 +elapsed time for initialization: 0.03512978553771973 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -68381,8 +68380,8 @@ iteration 144: trace = 0.0009724596426331909 (7.79284e-07% change) Finished solving for bands 1 to 1 after 144 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.301374 -elapsed time for k point: 2.0286593437194824 -total elapsed time for run: 2.0586583614349365 +elapsed time for k point: 5.67038369178772 +total elapsed time for run: 5.7056756019592285 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -68462,309 +68461,309 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.013619184494018555 +elapsed time for initialization: 0.03768110275268555 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.01396244070952 (199.998% change) + iteration 1: trace = 0.01396244070952001 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327734802514248 (5.03009% change) + iteration 2: trace = 0.01327734802514242 (5.03009% change) linmin: converged after 6 iterations. - iteration 3: trace = 0.0131293893823858 (1.12061% change) + iteration 3: trace = 0.01312938938238878 (1.12061% change) near maximum in trace linmin: converged after 7 iterations. - iteration 4: trace = 0.01143971570355348 (13.7545% change) + iteration 4: trace = 0.01143971570304361 (13.7545% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01056618625955219 (7.93905% change) + iteration 5: trace = 0.0105661862593834 (7.93905% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01008942352510294 (4.6163% change) + iteration 6: trace = 0.01008942352517646 (4.6163% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009853432413979776 (2.36667% change) + iteration 7: trace = 0.009853432414314828 (2.36667% change) linmin: converged after 9 iterations. - iteration 8: trace = 0.008796447371257093 (11.335% change) + iteration 8: trace = 0.00879644737201061 (11.335% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008458573891971312 (3.91623% change) + iteration 9: trace = 0.008458573892327015 (3.91623% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008228863764865695 (2.75309% change) + iteration 10: trace = 0.008228863765741978 (2.75309% change) large trace change predicted (6.26136%) linmin: converged after 8 iterations. - iteration 11: trace = 0.006959104851833582 (16.7206% change) + iteration 11: trace = 0.006959104853007302 (16.7206% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006731675902091234 (3.32237% change) + iteration 12: trace = 0.006731675903006996 (3.32237% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006525014650039604 (3.11784% change) + iteration 13: trace = 0.006525014650750336 (3.11784% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005693152944034019 (13.6168% change) + iteration 14: trace = 0.005693152944302004 (13.6168% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005504795126198728 (3.36415% change) + iteration 15: trace = 0.005504795126336618 (3.36415% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005182224286211165 (6.03668% change) + iteration 16: trace = 0.005182224286438158 (6.03668% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004410551313957203 (16.0886% change) + iteration 17: trace = 0.0044105513144986 (16.0886% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004283910857964777 (2.91313% change) + iteration 18: trace = 0.004283910858601568 (2.91313% change) linmin: converged after 4 iterations. - iteration 19: trace = 0.004224603983516382 (1.39406% change) + iteration 19: trace = 0.004224603984099812 (1.39406% change) large trace change predicted (9.32565%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003556460288217489 (17.1736% change) + iteration 20: trace = 0.003556460288349742 (17.1736% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003124334182198492 (12.9364% change) + iteration 21: trace = 0.003124334182308876 (12.9364% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003069228500164921 (1.77945% change) + iteration 22: trace = 0.003069228500307204 (1.77945% change) large trace change predicted (3.71325%) linmin: converged after 5 iterations. - iteration 23: trace = 0.002934336282977529 (4.49374% change) + iteration 23: trace = 0.002934336283155909 (4.49374% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002642331733109301 (10.4724% change) + iteration 24: trace = 0.002642331733349835 (10.4724% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002571579567296367 (2.71398% change) + iteration 25: trace = 0.002571579567560927 (2.71398% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002533478244822608 (1.49269% change) + iteration 26: trace = 0.002533478245051361 (1.49269% change) large trace change predicted (7.65005%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002278678035550776 (10.5899% change) + iteration 27: trace = 0.002278678035451331 (10.5899% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.001883039953470738 (19.0132% change) + iteration 28: trace = 0.001883039953371402 (19.0132% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001791571188514256 (4.97842% change) + iteration 29: trace = 0.001791571188527097 (4.97842% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001767270133717624 (1.36567% change) + iteration 30: trace = 0.001767270133760926 (1.36567% change) large trace change predicted (3.86857%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001692171162079923 (4.34168% change) + iteration 31: trace = 0.00169217116213239 (4.34168% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001555831949295193 (8.39526% change) + iteration 32: trace = 0.001555831949242743 (8.39526% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001511411252322982 (2.89646% change) + iteration 33: trace = 0.001511411252227819 (2.89646% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001486905418586345 (1.63464% change) + iteration 34: trace = 0.001486905418488265 (1.63464% change) large trace change predicted (5.92327%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001387435430383476 (6.92124% change) + iteration 35: trace = 0.001387435430266622 (6.92124% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001194026459233489 (14.9845% change) + iteration 36: trace = 0.001194026458912932 (14.9845% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001122562343185326 (6.16977% change) + iteration 37: trace = 0.001122562342795258 (6.16977% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001099956477416706 (2.03426% change) + iteration 38: trace = 0.001099956477072608 (2.03426% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001059182240507967 (3.7769% change) + iteration 39: trace = 0.00105918224033337 (3.7769% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.0009866837678978412 (7.08731% change) + iteration 40: trace = 0.0009866837678476393 (7.08731% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.0009558629208429826 (3.17324% change) + iteration 41: trace = 0.0009558629207720003 (3.17324% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.0009452267884322843 (1.11895% change) + iteration 42: trace = 0.0009452267883513073 (1.11895% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.0009243211032308202 (2.23644% change) + iteration 43: trace = 0.0009243211031386557 (2.23644% change) large trace change predicted (6.26126%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0008615593031014585 (7.02867% change) + iteration 44: trace = 0.0008615593030195791 (7.02867% change) linmin: converged after 3 iterations. - iteration 45: trace = 0.0008134176826396069 (5.74833% change) + iteration 45: trace = 0.0008134176826142257 (5.74833% change) linmin: converged after 4 iterations. - iteration 46: trace = 0.0007986283255416237 (1.83486% change) + iteration 46: trace = 0.0007986283255294427 (1.83486% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0007852627945719087 (1.68768% change) + iteration 47: trace = 0.0007852627945361737 (1.68768% change) large trace change predicted (4.77797%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0007461125163351396 (5.11309% change) + iteration 48: trace = 0.0007461125162184888 (5.11309% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0006970945357448248 (6.79292% change) + iteration 49: trace = 0.0006970945356581758 (6.79292% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0006808926183553205 (2.35153% change) + iteration 50: trace = 0.000680892618314573 (2.35153% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0006752932687859413 (0.82575% change) + iteration 51: trace = 0.0006752932687554085 (0.82575% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0006660950936463082 (1.37144% change) + iteration 52: trace = 0.0006660950936085674 (1.37144% change) large trace change predicted (3.11166%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0006448656203004086 (3.23877% change) + iteration 53: trace = 0.0006448656202478612 (3.23877% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0006304610544456774 (2.25896% change) + iteration 54: trace = 0.0006304610544060703 (2.25896% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0006258397561783084 (0.735699% change) + iteration 55: trace = 0.0006258397561453801 (0.735699% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0006213724158638193 (0.716372% change) + iteration 56: trace = 0.0006213724158296615 (0.716372% change) large trace change predicted (2.22111%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0006073554439271515 (2.28154% change) + iteration 57: trace = 0.0006073554438713578 (2.28154% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.000584999189852645 (3.74993% change) + iteration 58: trace = 0.0005849991897674963 (3.74993% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0005750384421320456 (1.71731% change) + iteration 59: trace = 0.0005750384420439861 (1.71731% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0005705355312929826 (0.786141% change) + iteration 60: trace = 0.0005705355312084113 (0.786141% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0005627759095208225 (1.36937% change) + iteration 61: trace = 0.000562775909447368 (1.36937% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0005488357745383402 (2.50809% change) + iteration 62: trace = 0.0005488357744973057 (2.50809% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0005415218646077653 (1.34156% change) + iteration 63: trace = 0.0005415218645897253 (1.34156% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0005394069954724528 (0.391306% change) + iteration 64: trace = 0.0005394069954582029 (0.391306% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0005374974140712973 (0.354643% change) + iteration 65: trace = 0.0005374974140522867 (0.354643% change) large trace change predicted (1.05234%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0005318034221285828 (1.06499% change) + iteration 66: trace = 0.0005318034220926464 (1.06499% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0005225513688545946 (1.75502% change) + iteration 67: trace = 0.0005225513688305628 (1.75502% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0005182232127305461 (0.831718% change) + iteration 68: trace = 0.0005182232127259536 (0.831718% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0005162072680208836 (0.389769% change) + iteration 69: trace = 0.0005162072680176623 (0.389769% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0005155092907333682 (0.135304% change) + iteration 70: trace = 0.0005155092907289642 (0.135304% change) large trace change predicted (0.688124%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0005119637368370328 (0.69015% change) + iteration 71: trace = 0.0005119637368328733 (0.69015% change) linmin: converged after 2 iterations. - iteration 72: trace = 0.000511608216276014 (0.0694666% change) + iteration 72: trace = 0.0005116082162739982 (0.0694666% change) large trace change predicted (2.65047%) linmin: converged after 3 iterations. - iteration 73: trace = 0.0004980720955581589 (2.68127% change) + iteration 73: trace = 0.0004980720955543454 (2.68127% change) linmin: converged after 2 iterations. - iteration 74: trace = 0.0004962593830389853 (0.364609% change) + iteration 74: trace = 0.0004962593830382443 (0.364609% change) large trace change predicted (4.18178%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0004755685305169946 (4.25813% change) + iteration 75: trace = 0.0004755685305139867 (4.25813% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0004613074630958849 (3.04439% change) + iteration 76: trace = 0.0004613074630933708 (3.04439% change) linmin: converged after 3 iterations. - iteration 77: trace = 0.0004610867968616982 (0.0478464% change) + iteration 77: trace = 0.0004610867968600356 (0.0478464% change) large trace change predicted (0.213803%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0004601018611165299 (0.21384% change) + iteration 78: trace = 0.0004601018611141185 (0.21384% change) large trace change predicted (1.00026%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0004555175354524354 (1.00136% change) + iteration 79: trace = 0.000455517535446558 (1.00136% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0004514547054383692 (0.895911% change) + iteration 80: trace = 0.0004514547054348013 (0.895911% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0004512636246070159 (0.0423345% change) + iteration 81: trace = 0.0004512636246026654 (0.0423345% change) large trace change predicted (0.206391%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0004503349945087943 (0.205996% change) + iteration 82: trace = 0.0004503349945079216 (0.205996% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0004501374789180884 (0.0438693% change) + iteration 83: trace = 0.0004501374789161126 (0.0438693% change) large trace change predicted (0.562754%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0004476360710491528 (0.557247% change) + iteration 84: trace = 0.0004476360710489421 (0.557247% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0004475864327812387 (0.0110896% change) + iteration 85: trace = 0.0004475864327809164 (0.0110896% change) large trace change predicted (0.12546%) linmin: converged after 3 iterations. - iteration 86: trace = 0.0004470257239678319 (0.125352% change) + iteration 86: trace = 0.0004470257239679656 (0.125352% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.0004469825667574598 (0.00965477% change) + iteration 87: trace = 0.000446982566757198 (0.00965477% change) large trace change predicted (0.115451%) linmin: converged after 2 iterations. - iteration 88: trace = 0.0004464661248477418 (0.115606% change) + iteration 88: trace = 0.0004464661248476459 (0.115606% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0004464504551906056 (0.00350977% change) + iteration 89: trace = 0.0004464504551904783 (0.00350977% change) large trace change predicted (0.177837%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0004456538746356611 (0.178585% change) + iteration 90: trace = 0.000445653874635074 (0.178585% change) linmin: converged after 2 iterations. - iteration 91: trace = 0.0004456257171318294 (0.00631844% change) + iteration 91: trace = 0.0004456257171310337 (0.00631844% change) large trace change predicted (0.074741%) linmin: converged after 4 iterations. - iteration 92: trace = 0.0004452924589956872 (0.0748123% change) + iteration 92: trace = 0.0004452924589946991 (0.0748123% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0004452687856061341 (0.00531651% change) + iteration 93: trace = 0.0004452687856051591 (0.00531651% change) large trace change predicted (0.113007%) linmin: converged after 3 iterations. - iteration 94: trace = 0.0004447657260542244 (0.113043% change) + iteration 94: trace = 0.0004447657260541854 (0.113043% change) linmin: converged after 2 iterations. - iteration 95: trace = 0.0004447267673611256 (0.00875976% change) + iteration 95: trace = 0.0004447267673626513 (0.00875976% change) large trace change predicted (0.105917%) linmin: converged after 2 iterations. - iteration 96: trace = 0.0004442556986457235 (0.105979% change) + iteration 96: trace = 0.0004442556986459031 (0.105979% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0004442455806051777 (0.00227755% change) + iteration 97: trace = 0.0004442455806050875 (0.00227755% change) large trace change predicted (0.0817138%) linmin: converged after 3 iterations. - iteration 98: trace = 0.0004438810888303385 (0.082081% change) + iteration 98: trace = 0.0004438810888302759 (0.082081% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.0004438500905857432 (0.0069837% change) + iteration 99: trace = 0.0004438500905870567 (0.0069837% change) large trace change predicted (0.0240443%) linmin: converged after 2 iterations. - iteration 100: trace = 0.0004437432255006679 (0.0240797% change) + iteration 100: trace = 0.000443743225500739 (0.0240797% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0004437391651983482 (0.000915016% change) + iteration 101: trace = 0.0004437391651983485 (0.000915016% change) large trace change predicted (0.0185711%) linmin: converged after 2 iterations. - iteration 102: trace = 0.000443656704665559 (0.0185848% change) + iteration 102: trace = 0.0004436567046655403 (0.0185848% change) linmin: converged after 2 iterations. - iteration 103: trace = 0.0004436180975620899 (0.0087024% change) + iteration 103: trace = 0.0004436180975635375 (0.0087024% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.000443596595424909 (0.00484711% change) + iteration 104: trace = 0.000443596595424942 (0.00484711% change) linmin: converged after 2 iterations. - iteration 105: trace = 0.0004435901010882656 (0.00146403% change) + iteration 105: trace = 0.0004435901010888418 (0.00146403% change) large trace change predicted (0.0143213%) linmin: converged after 3 iterations. - iteration 106: trace = 0.0004435266121585284 (0.0143135% change) + iteration 106: trace = 0.000443526612158538 (0.0143135% change) linmin: converged after 3 iterations. - iteration 107: trace = 0.0004434983515570951 (0.006372% change) + iteration 107: trace = 0.0004434983515584871 (0.006372% change) linmin: converged after 3 iterations. - iteration 108: trace = 0.0004434761005167245 (0.00501729% change) + iteration 108: trace = 0.00044347610051672 (0.00501729% change) linmin: converged after 2 iterations. - iteration 109: trace = 0.0004434714731012338 (0.00104345% change) + iteration 109: trace = 0.0004434714731017632 (0.00104345% change) large trace change predicted (0.00742987%) linmin: converged after 2 iterations. - iteration 110: trace = 0.0004434385151230344 (0.00743209% change) + iteration 110: trace = 0.0004434385151230384 (0.00743209% change) linmin: converged after 2 iterations. - iteration 111: trace = 0.0004434252055763201 (0.00300149% change) + iteration 111: trace = 0.0004434252055768146 (0.00300149% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0004434206868132256 (0.00101906% change) + iteration 112: trace = 0.0004434206868132168 (0.00101906% change) linmin: converged after 2 iterations. - iteration 113: trace = 0.0004434136924350159 (0.00157738% change) + iteration 113: trace = 0.0004434136924359412 (0.00157738% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0004434078981872072 (0.00130674% change) + iteration 114: trace = 0.0004434078981872004 (0.00130675% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0004434060803079899 (0.00040998% change) + iteration 115: trace = 0.0004434060803082016 (0.00040998% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0004434035864054671 (0.000562444% change) + iteration 116: trace = 0.0004434035864054641 (0.000562444% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0004433997721778282 (0.000860219% change) + iteration 117: trace = 0.0004433997721779338 (0.000860219% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0004433993922834515 (8.56777e-05% change) + iteration 118: trace = 0.0004433993922834479 (8.56777e-05% change) large trace change predicted (0.000765319%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0004433959989790834 (0.000765296% change) + iteration 119: trace = 0.0004433959989794154 (0.000765296% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0004433937107530678 (0.00051607% change) + iteration 120: trace = 0.0004433937107530648 (0.00051607% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0004433925552247387 (0.00026061% change) + iteration 121: trace = 0.0004433925552247438 (0.00026061% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0004433924380077601 (2.64364e-05% change) + iteration 122: trace = 0.0004433924380077825 (2.64364e-05% change) large trace change predicted (0.000654702%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0004433895351566106 (0.000654693% change) + iteration 123: trace = 0.0004433895351568387 (0.000654693% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0004433889271465956 (0.000137128% change) + iteration 124: trace = 0.0004433889271465965 (0.000137128% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0004433880632293131 (0.000194844% change) + iteration 125: trace = 0.0004433880632293187 (0.000194844% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0004433880312280502 (7.21744e-06% change) + iteration 126: trace = 0.000443388031228047 (7.21744e-06% change) large trace change predicted (9.11993e-05%) linmin: converged after 2 iterations. - iteration 127: trace = 0.0004433876268650312 (9.11985e-05% change) + iteration 127: trace = 0.0004433876268651143 (9.11985e-05% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0004433874490725963 (4.00987e-05% change) + iteration 128: trace = 0.0004433874490725925 (4.00987e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0004433873033573288 (3.28641e-05% change) + iteration 129: trace = 0.0004433873033573263 (3.28641e-05% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0004433872992476687 (9.26878e-07% change) + iteration 130: trace = 0.0004433872992476704 (9.26877e-07% change) Finished solving for bands 1 to 1 after 130 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.317732 -elapsed time for k point: 1.7970466613769531 -total elapsed time for run: 1.8108036518096924 +elapsed time for k point: 4.214576005935669 +total elapsed time for run: 4.252428293228149 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -68844,7 +68843,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.031500816345214844 +elapsed time for initialization: 0.024069786071777344 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -68854,333 +68853,333 @@ linmin: converged after 7 iterations. iteration 2: trace = 0.01327582341516153 (5.0468% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313921802708361 (1.0343% change) + iteration 3: trace = 0.01313921802708362 (1.0343% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01142281205553266 (13.9761% change) + iteration 4: trace = 0.01142281205553351 (13.9761% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01058525607493082 (7.61135% change) + iteration 5: trace = 0.01058525607493297 (7.61135% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01015898370443547 (4.10979% change) + iteration 6: trace = 0.0101589837044347 (4.10979% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009918237309330053 (2.3982% change) + iteration 7: trace = 0.009918237309329864 (2.3982% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008927971077283768 (10.5089% change) + iteration 8: trace = 0.00892797107728269 (10.5089% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008614717280225186 (3.57133% change) + iteration 9: trace = 0.008614717280223476 (3.57133% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.008466233313486501 (1.73859% change) + iteration 10: trace = 0.008466233313485243 (1.73859% change) large trace change predicted (5.78164%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007282511329332547 (15.0326% change) + iteration 11: trace = 0.007282511329325394 (15.0326% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.007044999189450767 (3.31547% change) + iteration 12: trace = 0.007044999189471032 (3.31547% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006874592947690497 (2.44844% change) + iteration 13: trace = 0.006874592947715286 (2.44844% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.006133148163447735 (11.4001% change) + iteration 14: trace = 0.006133148163368856 (11.4001% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005961549769472903 (2.83758% change) + iteration 15: trace = 0.005961549769357523 (2.83758% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005645565245604592 (5.44467% change) + iteration 16: trace = 0.005645565245526819 (5.44467% change) linmin: converged after 5 iterations. - iteration 17: trace = 0.004830936611878811 (15.5515% change) + iteration 17: trace = 0.004830936611883179 (15.5515% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004686994044893297 (3.02466% change) + iteration 18: trace = 0.004686994044926179 (3.02466% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004633898350157841 (1.13928% change) + iteration 19: trace = 0.004633898350181182 (1.13928% change) large trace change predicted (8.32154%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003985702634746582 (15.04% change) + iteration 20: trace = 0.003985702634698927 (15.04% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003535474708253777 (11.9723% change) + iteration 21: trace = 0.003535474708241069 (11.9723% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003476369469704832 (1.68587% change) + iteration 22: trace = 0.003476369469699929 (1.68587% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003338185922505572 (4.05554% change) + iteration 23: trace = 0.00333818592248314 (4.05554% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.003040239886136103 (9.34231% change) + iteration 24: trace = 0.003040239886137003 (9.34231% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002968314177918705 (2.39411% change) + iteration 25: trace = 0.002968314177935729 (2.39411% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002929179324685609 (1.32717% change) + iteration 26: trace = 0.002929179324696153 (1.32717% change) large trace change predicted (6.73473%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002665163221273504 (9.43868% change) + iteration 27: trace = 0.002665163221220175 (9.43868% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002263716107366163 (16.2896% change) + iteration 28: trace = 0.002263716107325872 (16.2896% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.002168934509122882 (4.27652% change) + iteration 29: trace = 0.00216893450910269 (4.27652% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.002140776398965061 (1.30673% change) + iteration 30: trace = 0.002140776398946851 (1.30673% change) large trace change predicted (3.62381%) linmin: converged after 4 iterations. - iteration 31: trace = 0.002054832936099284 (4.09683% change) + iteration 31: trace = 0.002054832936078479 (4.09683% change) linmin: converged after 4 iterations. - iteration 32: trace = 0.001928675147047012 (6.334% change) + iteration 32: trace = 0.001928675147038835 (6.334% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001891060683030569 (1.96948% change) + iteration 33: trace = 0.001891060683027584 (1.96948% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001863419993311022 (1.47241% change) + iteration 34: trace = 0.001863419993304216 (1.47241% change) large trace change predicted (5.5606%) linmin: converged after 5 iterations. - iteration 35: trace = 0.001742904242548188 (6.68358% change) + iteration 35: trace = 0.001742904242518234 (6.68358% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001553603641508177 (11.4849% change) + iteration 36: trace = 0.001553603641478992 (11.4849% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001490518358344507 (4.14473% change) + iteration 37: trace = 0.001490518358322988 (4.14473% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001465056863323182 (1.72295% change) + iteration 38: trace = 0.001465056863302722 (1.72295% change) large trace change predicted (3.54511%) linmin: converged after 4 iterations. - iteration 39: trace = 0.001409511515989721 (3.8646% change) + iteration 39: trace = 0.001409511515969067 (3.8646% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001324643606828225 (6.20798% change) + iteration 40: trace = 0.001324643606815046 (6.20798% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001293109867285795 (2.40922% change) + iteration 41: trace = 0.001293109867277146 (2.40922% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001281892836859725 (0.871225% change) + iteration 42: trace = 0.001281892836851446 (0.871225% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001258915302646228 (1.80868% change) + iteration 43: trace = 0.001258915302635903 (1.80868% change) large trace change predicted (4.91517%) linmin: converged after 4 iterations. - iteration 44: trace = 0.001191045275704825 (5.5405% change) + iteration 44: trace = 0.001191045275692942 (5.5405% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.001138499727051532 (4.51123% change) + iteration 45: trace = 0.001138499727044202 (4.51123% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.00112217005827625 (1.44468% change) + iteration 46: trace = 0.001122170058270399 (1.44468% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.00110859569902975 (1.21701% change) + iteration 47: trace = 0.001108595699023488 (1.21701% change) large trace change predicted (3.33729%) linmin: converged after 3 iterations. - iteration 48: trace = 0.001069901372108893 (3.55239% change) + iteration 48: trace = 0.00106990137210023 (3.55239% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.001014621259085611 (5.30386% change) + iteration 49: trace = 0.001014621259077012 (5.30386% change) linmin: converged after 3 iterations. - iteration 50: trace = 0.0009931819911355253 (2.13559% change) + iteration 50: trace = 0.0009931819911279671 (2.13559% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0009855932451903935 (0.767014% change) + iteration 51: trace = 0.0009855932451830235 (0.767014% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0009747198763121587 (1.10935% change) + iteration 52: trace = 0.000974719876304833 (1.10935% change) large trace change predicted (2.27865%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0009518762290240061 (2.3714% change) + iteration 53: trace = 0.0009518762290181694 (2.3714% change) linmin: converged after 3 iterations. - iteration 54: trace = 0.0009362068768647573 (1.65982% change) + iteration 54: trace = 0.0009362068768610649 (1.65982% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.000930962073371916 (0.561792% change) + iteration 55: trace = 0.0009309620733688387 (0.561792% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0009261399277477792 (0.519319% change) + iteration 56: trace = 0.0009261399277447124 (0.519319% change) large trace change predicted (1.55474%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0009114740520585527 (1.59619% change) + iteration 57: trace = 0.0009114740520546793 (1.59619% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0008851577234266234 (2.92952% change) + iteration 58: trace = 0.0008851577234215649 (2.92952% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.000871693071466451 (1.53282% change) + iteration 59: trace = 0.000871693071461078 (1.53282% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0008661342145308695 (0.639748% change) + iteration 60: trace = 0.0008661342145254756 (0.639748% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0008582710080001816 (0.911991% change) + iteration 61: trace = 0.0008582710079949929 (0.911991% change) linmin: converged after 3 iterations. - iteration 62: trace = 0.0008422283020192667 (1.88682% change) + iteration 62: trace = 0.00084222830201513 (1.88682% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0008310961553908193 (1.33054% change) + iteration 63: trace = 0.0008310961553877375 (1.33054% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0008278256094771208 (0.394298% change) + iteration 64: trace = 0.0008278256094743229 (0.394298% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0008259581513437934 (0.225841% change) + iteration 65: trace = 0.0008259581513410663 (0.225841% change) large trace change predicted (0.54409%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0008214375661539716 (0.548816% change) + iteration 66: trace = 0.0008214375661512261 (0.548816% change) large trace change predicted (1.31796%) linmin: converged after 4 iterations. - iteration 67: trace = 0.0008104570891788135 (1.34573% change) + iteration 67: trace = 0.0008104570891759209 (1.34573% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0008022185029169372 (1.02173% change) + iteration 68: trace = 0.0008022185029139933 (1.02173% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0007990641591574285 (0.393977% change) + iteration 69: trace = 0.0007990641591545313 (0.393977% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0007982674272537656 (0.0997579% change) + iteration 70: trace = 0.000798267427250896 (0.0997579% change) large trace change predicted (0.511106%) linmin: converged after 3 iterations. - iteration 71: trace = 0.000794190965401303 (0.511971% change) + iteration 71: trace = 0.0007941909653984683 (0.511971% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0007934194265299957 (0.097195% change) + iteration 72: trace = 0.0007934194265270598 (0.097195% change) large trace change predicted (2.05123%) linmin: converged after 3 iterations. - iteration 73: trace = 0.0007771906069306927 (2.06656% change) + iteration 73: trace = 0.0007771906069316093 (2.06656% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0007749505868584082 (0.288636% change) + iteration 74: trace = 0.0007749505868597712 (0.288636% change) large trace change predicted (3.32417%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0007492994743112499 (3.36574% change) + iteration 75: trace = 0.0007492994743128429 (3.36574% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0007303048045869264 (2.56753% change) + iteration 76: trace = 0.0007303048045879829 (2.56753% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0007296260899939187 (0.092979% change) + iteration 77: trace = 0.0007296260899938505 (0.092979% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.000728644102354961 (0.134678% change) + iteration 78: trace = 0.0007286441023556302 (0.134678% change) large trace change predicted (0.558198%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0007245873406317841 (0.558309% change) + iteration 79: trace = 0.0007245873406325023 (0.558309% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.000718077187500906 (0.902518% change) + iteration 80: trace = 0.0007180771875012872 (0.902518% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0007177753846879655 (0.0420381% change) + iteration 81: trace = 0.0007177753846878525 (0.0420381% change) large trace change predicted (0.226857%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0007161515296068739 (0.226491% change) + iteration 82: trace = 0.0007161515296069531 (0.226491% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0007160330404422598 (0.0165466% change) + iteration 83: trace = 0.0007160330404420501 (0.0165466% change) large trace change predicted (0.465216%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0007127367071703376 (0.461423% change) + iteration 84: trace = 0.0007127367071705165 (0.461423% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.000712662076958642 (0.0104715% change) + iteration 85: trace = 0.0007126620769586315 (0.0104715% change) large trace change predicted (0.165499%) linmin: converged after 3 iterations. - iteration 86: trace = 0.0007114852716358145 (0.165265% change) + iteration 86: trace = 0.0007114852716353512 (0.165265% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.0007114282832196567 (0.0080101% change) + iteration 87: trace = 0.0007114282832188135 (0.0080101% change) large trace change predicted (0.095004%) linmin: converged after 2 iterations. - iteration 88: trace = 0.000710752335649579 (0.0950579% change) + iteration 88: trace = 0.0007107523356494787 (0.0950579% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0007107286747960747 (0.00332904% change) + iteration 89: trace = 0.0007107286747959787 (0.00332904% change) large trace change predicted (0.213089%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0007092078344343849 (0.214212% change) + iteration 90: trace = 0.0007092078344343416 (0.214212% change) linmin: converged after 2 iterations. - iteration 91: trace = 0.0007089701515805088 (0.0335195% change) + iteration 91: trace = 0.0007089701515770342 (0.0335195% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.0007085829024921158 (0.0546363% change) + iteration 92: trace = 0.0007085829024920111 (0.0546363% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0007085381993797611 (0.006309% change) + iteration 93: trace = 0.0007085381993791572 (0.006309% change) large trace change predicted (0.0927125%) linmin: converged after 4 iterations. - iteration 94: trace = 0.0007078806538428688 (0.0928462% change) + iteration 94: trace = 0.0007078806538428434 (0.0928462% change) linmin: converged after 4 iterations. - iteration 95: trace = 0.0007072074075466887 (0.0951526% change) + iteration 95: trace = 0.0007072074075475011 (0.0951526% change) linmin: converged after 4 iterations. - iteration 96: trace = 0.0007068181437309847 (0.0550575% change) + iteration 96: trace = 0.0007068181437308895 (0.0550575% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0007067093274637296 (0.0153964% change) + iteration 97: trace = 0.0007067093274571758 (0.0153964% change) large trace change predicted (0.0560665%) linmin: converged after 4 iterations. - iteration 98: trace = 0.0007063118363022342 (0.0562612% change) + iteration 98: trace = 0.0007063118363022213 (0.0562612% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.000706140318493618 (0.0242865% change) + iteration 99: trace = 0.0007061403184934812 (0.0242865% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.000706095099610728 (0.00640387% change) + iteration 100: trace = 0.0007060950996107473 (0.00640387% change) large trace change predicted (0.0267454%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0007059060330946713 (0.0267799% change) + iteration 101: trace = 0.0007059060330952891 (0.0267799% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0007058881454630741 (0.00253403% change) + iteration 102: trace = 0.0007058881454630703 (0.00253403% change) large trace change predicted (0.0136289%) linmin: converged after 3 iterations. - iteration 103: trace = 0.0007057919581192479 (0.0136274% change) + iteration 103: trace = 0.000705791958119235 (0.0136274% change) linmin: converged after 3 iterations. - iteration 104: trace = 0.0007057842514747325 (0.00109192% change) + iteration 104: trace = 0.0007057842514746187 (0.00109192% change) large trace change predicted (0.0186307%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0007056529475522372 (0.0186057% change) + iteration 105: trace = 0.0007056529475522983 (0.0186057% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.000705648336961321 (0.000653382% change) + iteration 106: trace = 0.0007056483369617469 (0.000653381% change) large trace change predicted (0.0148068%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0007055439182104818 (0.0147987% change) + iteration 107: trace = 0.0007055439182104608 (0.0147987% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0007055329035974612 (0.00156116% change) + iteration 108: trace = 0.0007055329035967619 (0.00156116% change) large trace change predicted (0.0110758%) linmin: converged after 2 iterations. - iteration 109: trace = 0.0007054546515591156 (0.0110918% change) + iteration 109: trace = 0.0007054546515591708 (0.0110918% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0007054502743522219 (0.000620482% change) + iteration 110: trace = 0.000705450274352933 (0.000620482% change) large trace change predicted (0.00195447%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0007054364838128185 (0.00195488% change) + iteration 111: trace = 0.0007054364838128093 (0.00195488% change) linmin: converged after 3 iterations. - iteration 112: trace = 0.0007054238644731049 (0.00178889% change) + iteration 112: trace = 0.0007054238644720394 (0.00178889% change) linmin: converged after 3 iterations. - iteration 113: trace = 0.0007054118291849887 (0.00170612% change) + iteration 113: trace = 0.0007054118291849954 (0.00170612% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0007054065895959976 (0.000742773% change) + iteration 114: trace = 0.0007054065895967991 (0.000742773% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0007054022952447704 (0.000608779% change) + iteration 115: trace = 0.000705402295244772 (0.000608779% change) large trace change predicted (0.00136007%) linmin: converged after 2 iterations. - iteration 116: trace = 0.0007053927001434995 (0.00136024% change) + iteration 116: trace = 0.0007053927001434934 (0.00136024% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0007053920786220366 (8.811e-05% change) + iteration 117: trace = 0.0007053920786220416 (8.811e-05% change) large trace change predicted (0.00165021%) linmin: converged after 2 iterations. - iteration 118: trace = 0.000705380435396726 (0.00165062% change) + iteration 118: trace = 0.0007053804353968566 (0.00165062% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.0007053797879385828 (9.17885e-05% change) + iteration 119: trace = 0.0007053797879385811 (9.17886e-05% change) large trace change predicted (0.000677675%) linmin: converged after 3 iterations. - iteration 120: trace = 0.0007053750082369695 (0.000677609% change) + iteration 120: trace = 0.0007053750082369959 (0.000677609% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0007053742080981112 (0.000113435% change) + iteration 121: trace = 0.000705374208098857 (0.000113434% change) large trace change predicted (0.000715979%) linmin: converged after 3 iterations. - iteration 122: trace = 0.0007053691586075282 (0.000715862% change) + iteration 122: trace = 0.0007053691586075307 (0.000715862% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0007053690877136415 (1.00506e-05% change) + iteration 123: trace = 0.0007053690877136454 (1.00506e-05% change) large trace change predicted (0.000338665%) linmin: converged after 2 iterations. - iteration 124: trace = 0.0007053666990218474 (0.000338645% change) + iteration 124: trace = 0.0007053666990218499 (0.000338645% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0007053665919394984 (1.51811e-05% change) + iteration 125: trace = 0.0007053665919396272 (1.51811e-05% change) large trace change predicted (0.000210995%) linmin: converged after 2 iterations. - iteration 126: trace = 0.000705365103599717 (0.000211003% change) + iteration 126: trace = 0.0007053651035997163 (0.000211003% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.000705365060349489 (6.13161e-06% change) + iteration 127: trace = 0.0007053650603494894 (6.13161e-06% change) large trace change predicted (3.74998e-05%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0007053647958367642 (3.75001e-05% change) + iteration 128: trace = 0.0007053647958367643 (3.75001e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0007053645526031727 (3.44834e-05% change) + iteration 129: trace = 0.0007053645526031884 (3.44834e-05% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0007053644026624981 (2.12572e-05% change) + iteration 130: trace = 0.0007053644026624995 (2.12572e-05% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0007053642119763955 (2.70337e-05% change) + iteration 131: trace = 0.0007053642119763969 (2.70337e-05% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.0007053641295694901 (1.16829e-05% change) + iteration 132: trace = 0.0007053641295694905 (1.16829e-05% change) large trace change predicted (3.47577e-05%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0007053638844030073 (3.47574e-05% change) + iteration 133: trace = 0.0007053638844030214 (3.47574e-05% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.0007053638768681161 (1.06823e-06% change) + iteration 134: trace = 0.000705363876868119 (1.06823e-06% change) large trace change predicted (6.4584e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0007053634213077343 (6.45852e-05% change) + iteration 135: trace = 0.0007053634213077374 (6.45852e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0007053633820806049 (5.56127e-06% change) + iteration 136: trace = 0.0007053633820806043 (5.56127e-06% change) large trace change predicted (2.17913e-05%) linmin: converged after 2 iterations. - iteration 137: trace = 0.0007053632283731594 (2.17912e-05% change) + iteration 137: trace = 0.0007053632283731598 (2.17912e-05% change) linmin: converged after 2 iterations. iteration 138: trace = 0.000705363220373406 (1.13413e-06% change) large trace change predicted (1.65302e-05%) linmin: converged after 2 iterations. - iteration 139: trace = 0.0007053631037760427 (1.65301e-05% change) + iteration 139: trace = 0.0007053631037760407 (1.65301e-05% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 140: trace = 0.0007053630961879917 (1.07577e-06% change) + iteration 140: trace = 0.0007053630961879911 (1.07577e-06% change) large trace change predicted (8.44799e-06%) linmin: converged after 2 iterations. - iteration 141: trace = 0.0007053630365991339 (8.44797e-06% change) + iteration 141: trace = 0.000705363036599132 (8.44797e-06% change) linmin: converged after 2 iterations. - iteration 142: trace = 0.000705363032831463 (5.34146e-07% change) + iteration 142: trace = 0.0007053630328314592 (5.34147e-07% change) Finished solving for bands 1 to 1 after 142 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.308953 -elapsed time for k point: 1.6782987117767334 -total elapsed time for run: 1.7099530696868896 +elapsed time for k point: 3.410320520401001 +total elapsed time for run: 3.4345881938934326 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -69260,7 +69259,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.014412164688110352 +elapsed time for initialization: 0.021042585372924805 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -69268,305 +69267,325 @@ linmin: converged after 7 iterations. iteration 1: trace = 0.01396271668064178 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684595598249 (5.03584% change) + iteration 2: trace = 0.01327684595598253 (5.03584% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313324005125724 (1.08751% change) + iteration 3: trace = 0.01313324005126112 (1.08751% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143110159436247 (13.8586% change) + iteration 4: trace = 0.01143110159363475 (13.8586% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057166476739567 (7.81208% change) + iteration 5: trace = 0.01057166476712294 (7.81208% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011480006982954 (4.41704% change) + iteration 6: trace = 0.01011480006992648 (4.41704% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876896506772561 (2.38002% change) + iteration 7: trace = 0.009876896507187892 (2.38002% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008845869821944279 (11.0136% change) + iteration 8: trace = 0.008845869822923064 (11.0136% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008516806986723392 (3.79046% change) + iteration 9: trace = 0.008516806987200545 (3.79046% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008325902736362793 (2.26691% change) + iteration 10: trace = 0.008325902737333319 (2.26691% change) large trace change predicted (6.10025%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074435668898778 (16.2525% change) + iteration 11: trace = 0.007074435670628136 (16.2525% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006841983819601372 (3.34068% change) + iteration 12: trace = 0.006841983820928351 (3.34068% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006643948102592079 (2.93692% change) + iteration 13: trace = 0.006643948104078183 (2.93692% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.00586514291060854 (12.4518% change) + iteration 14: trace = 0.005865142910627932 (12.4518% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690265827790274 (3.02676% change) + iteration 15: trace = 0.005690265827323177 (3.02676% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005358817859069506 (5.99956% change) + iteration 16: trace = 0.005358817859046534 (5.99956% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004559992560398251 (16.1073% change) + iteration 17: trace = 0.004559992561182125 (16.1073% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004422633266784209 (3.05833% change) + iteration 18: trace = 0.004422633267909758 (3.05833% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004367501597863202 (1.2544% change) + iteration 19: trace = 0.004367501598838224 (1.2544% change) large trace change predicted (8.81855%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725260304068634 (15.872% change) + iteration 20: trace = 0.003725260303643653 (15.872% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003275912354748756 (12.8364% change) + iteration 21: trace = 0.003275912354827932 (12.8364% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217291914038384 (1.80559% change) + iteration 22: trace = 0.00321729191426386 (1.80559% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.00308932284200158 (4.05825% change) + iteration 23: trace = 0.003089322841901015 (4.05825% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002788506789923117 (10.2356% change) + iteration 24: trace = 0.002788506790121337 (10.2356% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710327275611987 (2.84349% change) + iteration 25: trace = 0.002710327276137733 (2.84349% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002673641017994111 (1.3628% change) + iteration 26: trace = 0.002673641018410782 (1.3628% change) large trace change predicted (6.80645%) linmin: converged after 5 iterations. - iteration 27: trace = 0.00243839982068261 (9.20342% change) + iteration 27: trace = 0.002438399819800866 (9.20342% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002033628118501227 (18.1024% change) + iteration 28: trace = 0.002033628117893882 (18.1024% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001932625575621425 (5.0931% change) + iteration 29: trace = 0.001932625575540724 (5.0931% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.00190744712172359 (1.31135% change) + iteration 30: trace = 0.001907447121682367 (1.31135% change) large trace change predicted (3.49617%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834380521982554 (3.9054% change) + iteration 31: trace = 0.001834380521748458 (3.9054% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001693627002882612 (7.97921% change) + iteration 32: trace = 0.001693627002757739 (7.97921% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001645862013250786 (2.86062% change) + iteration 33: trace = 0.001645862013277153 (2.86062% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.00162157241635545 (1.48677% change) + iteration 34: trace = 0.001621572416332617 (1.48677% change) large trace change predicted (5.19604%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001526837305204811 (6.01797% change) + iteration 35: trace = 0.001526837304743273 (6.01797% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331181622609916 (13.6917% change) + iteration 36: trace = 0.001331181622065788 (13.6917% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255055950679983 (5.88698% change) + iteration 37: trace = 0.001255055950375255 (5.88698% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001231638631723321 (1.88341% change) + iteration 38: trace = 0.001231638631463513 (1.88341% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191185578855174 (3.33933% change) + iteration 39: trace = 0.001191185578571564 (3.33933% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001115731224371966 (6.54158% change) + iteration 40: trace = 0.001115731224187569 (6.54158% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001081930559096441 (3.07606% change) + iteration 41: trace = 0.001081930559026527 (3.07606% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001070713334915742 (1.04218% change) + iteration 42: trace = 0.001070713334854979 (1.04218% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050332277760946 (1.92179% change) + iteration 43: trace = 0.001050332277628762 (1.92179% change) large trace change predicted (5.53461%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009871633724335882 (6.20064% change) + iteration 44: trace = 0.000987163372203733 (6.20064% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009348499847442413 (5.4436% change) + iteration 45: trace = 0.0009348499846542396 (5.4436% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009186091629092011 (1.75249% change) + iteration 46: trace = 0.0009186091628691179 (1.75249% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009053624950684855 (1.45251% change) + iteration 47: trace = 0.0009053624949987563 (1.45251% change) large trace change predicted (4.01003%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008674888832388871 (4.27262% change) + iteration 48: trace = 0.0008674888830445566 (4.27262% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008159178081785649 (6.12699% change) + iteration 49: trace = 0.0008159178080335557 (6.12699% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0007976349714469041 (2.26616% change) + iteration 50: trace = 0.0007976349713781021 (2.26616% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0007916172098281029 (0.757307% change) + iteration 51: trace = 0.000791617209769586 (0.757307% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007826476375286576 (1.13953% change) + iteration 52: trace = 0.000782647637445911 (1.13953% change) large trace change predicted (2.68833%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007610683320960094 (2.79576% change) + iteration 53: trace = 0.0007610683319941925 (2.79576% change) linmin: converged after 4 iterations. - switching to approximate line minimization (decrease time by 98.536%) - iteration 54: trace = 0.0007448033462970293 (2.16021% change) - iteration 55: trace = 0.0007395076947308179 (0.71355% change) - iteration 56: trace = 0.0007352820756651053 (0.573047% change) - iteration 57: trace = 0.0007215688620192971 (1.88258% change) - iteration 58: trace = 0.0006995830451890325 (3.09408% change) - iteration 59: trace = 0.0006907662411073694 (1.26829% change) - iteration 60: trace = 0.0006862752011588193 (0.652274% change) - iteration 61: trace = 0.0006775510008826386 (1.27937% change) - iteration 62: trace = 0.000661937396636334 (2.33128% change) - iteration 63: trace = 0.0006535129760739318 (1.28084% change) - iteration 64: trace = 0.0006506347976208965 (0.441388% change) - iteration 65: trace = 0.0006481076264471567 (0.389172% change) - iteration 66: trace = 0.0006421990570322826 (0.91584% change) - iteration 67: trace = 0.0006321774802661257 (1.57278% change) - iteration 68: trace = 0.0006259750952155139 (0.985951% change) - iteration 69: trace = 0.000623278889516347 (0.431651% change) - resetting CG direction... - iteration 70: trace = 0.0006226215687630837 (0.105517% change) - iteration 71: trace = 0.0006191602417820845 (0.557477% change) - iteration 72: trace = 0.0006126512370827651 (1.05682% change) - iteration 73: trace = 0.0005989205384044014 (2.26659% change) - iteration 74: trace = 0.0005847456995950592 (2.39507% change) - iteration 75: trace = 0.0005752830324279322 (1.63145% change) - iteration 76: trace = 0.0005678845305126278 (1.29439% change) - iteration 77: trace = 0.0005628285912797225 (0.894292% change) - iteration 78: trace = 0.0005626555392125205 (0.0307516% change) - switching back to exact line minimization - large trace change predicted (1.22609%) + iteration 54: trace = 0.0007448033462511633 (2.16021% change) + linmin: converged after 4 iterations. + iteration 55: trace = 0.0007395059081910645 (0.713792% change) + linmin: converged after 4 iterations. + iteration 56: trace = 0.000734989723014633 (0.612574% change) + large trace change predicted (1.82366%) + linmin: converged after 4 iterations. + iteration 57: trace = 0.0007213725308981069 (1.87003% change) + linmin: converged after 3 iterations. + iteration 58: trace = 0.0006974056183843871 (3.37853% change) + linmin: converged after 4 iterations. + iteration 59: trace = 0.0006857685871166295 (1.68266% change) + linmin: converged after 4 iterations. + iteration 60: trace = 0.0006809629613303769 (0.703229% change) + linmin: converged after 4 iterations. + iteration 61: trace = 0.0006737065008076734 (1.07133% change) + linmin: converged after 4 iterations. + iteration 62: trace = 0.0006595597907065947 (2.12211% change) + linmin: converged after 4 iterations. + iteration 63: trace = 0.0006509089490059122 (1.32027% change) + linmin: converged after 4 iterations. + iteration 64: trace = 0.0006483901390092811 (0.387718% change) + linmin: converged after 4 iterations. + iteration 65: trace = 0.0006465124061345836 (0.290019% change) + large trace change predicted (0.811341%) + linmin: converged after 4 iterations. + iteration 66: trace = 0.0006412331173909334 (0.819927% change) + linmin: converged after 4 iterations. + iteration 67: trace = 0.0006311167036627953 (1.59019% change) + linmin: converged after 4 iterations. + iteration 68: trace = 0.0006255870591604881 (0.880024% change) + linmin: converged after 4 iterations. + iteration 69: trace = 0.0006232810581683197 (0.369295% change) + resetting CG direction... linmin: converged after 3 iterations. - iteration 79: trace = 0.0005557706651917763 (1.23117% change) + iteration 70: trace = 0.0006225571732045051 (0.116209% change) + large trace change predicted (0.609983%) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005555986602208504 (0.0309537% change) - large trace change predicted (0.468883%) + iteration 71: trace = 0.0006187620007070495 (0.611474% change) + large trace change predicted (1.73973%) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005530043842738982 (0.468026% change) + iteration 72: trace = 0.0006080141759784033 (1.75221% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005527536657756488 (0.0453478% change) - large trace change predicted (0.2609%) + iteration 73: trace = 0.0006035622678304225 (0.734895% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005513180200984618 (0.260064% change) + iteration 74: trace = 0.0005956759415962494 (1.31522% change) + large trace change predicted (2.85632%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005512439133230123 (0.0134427% change) - large trace change predicted (0.413105%) + iteration 75: trace = 0.0005786878970640165 (2.89315% change) + linmin: converged after 4 iterations. + iteration 76: trace = 0.0005632744308316242 (2.69947% change) + linmin: converged after 2 iterations. + iteration 77: trace = 0.0005628726027648138 (0.0713633% change) + large trace change predicted (0.145053%) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005489914337672051 (0.409454% change) + iteration 78: trace = 0.0005620566909256537 (0.14506% change) + large trace change predicted (0.920718%) linmin: converged after 3 iterations. - iteration 86: trace = 0.000548404744542217 (0.106924% change) + iteration 79: trace = 0.0005569012686996278 (0.921468% change) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005477860193878605 (0.112886% change) + iteration 80: trace = 0.0005530168479597191 (0.699947% change) linmin: converged after 3 iterations. - iteration 88: trace = 0.0005477247137427831 (0.0111922% change) - large trace change predicted (0.107168%) - linmin: converged after 4 iterations. - iteration 89: trace = 0.0005471366202782986 (0.107428% change) + iteration 81: trace = 0.0005523447937986331 (0.121599% change) + linmin: converged after 3 iterations. + iteration 82: trace = 0.0005519201577228758 (0.0769084% change) + linmin: converged after 3 iterations. + iteration 83: trace = 0.0005511154675307357 (0.145905% change) + large trace change predicted (0.454137%) + linmin: converged after 3 iterations. + iteration 84: trace = 0.0005486399805369761 (0.450189% change) + linmin: converged after 3 iterations. + iteration 85: trace = 0.0005483001043197841 (0.0619681% change) + linmin: converged after 3 iterations. + iteration 86: trace = 0.0005481437586088394 (0.0285187% change) + large trace change predicted (0.103654%) + linmin: converged after 3 iterations. + iteration 87: trace = 0.000547576267321679 (0.103583% change) + linmin: converged after 2 iterations. + iteration 88: trace = 0.0005471173775082813 (0.0838389% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005469147207541458 (0.0405647% change) + iteration 89: trace = 0.0005469543549641757 (0.0298011% change) linmin: converged after 2 iterations. - iteration 91: trace = 0.0005466761418329422 (0.0436322% change) - large trace change predicted (0.104467%) + iteration 90: trace = 0.0005468753842767918 (0.0144393% change) + large trace change predicted (0.179336%) linmin: converged after 4 iterations. - iteration 92: trace = 0.0005461037789638006 (0.104754% change) + iteration 91: trace = 0.0005458908535778842 (0.180191% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005458259168297896 (0.0508938% change) + iteration 92: trace = 0.0005457402125965552 (0.0275992% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.000545651339146641 (0.0319892% change) - linmin: converged after 3 iterations. - iteration 95: trace = 0.0005455448307391693 (0.0195214% change) - large trace change predicted (0.126201%) + iteration 93: trace = 0.0005454536841269865 (0.0525165% change) + linmin: converged after 2 iterations. + iteration 94: trace = 0.0005453725909077288 (0.0148682% change) + large trace change predicted (0.0882481%) linmin: converged after 3 iterations. - iteration 96: trace = 0.0005448569642546447 (0.126168% change) + iteration 95: trace = 0.0005448913918826236 (0.088272% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005447722760054545 (0.0155444% change) - large trace change predicted (0.083036%) - linmin: converged after 4 iterations. - iteration 98: trace = 0.0005443194993251672 (0.0831476% change) + iteration 96: trace = 0.0005447734720807123 (0.0216433% change) + large trace change predicted (0.0981658%) linmin: converged after 2 iterations. - iteration 99: trace = 0.0005443050222957469 (0.00265969% change) - large trace change predicted (0.0595276%) - linmin: converged after 4 iterations. - iteration 100: trace = 0.0005439800093051602 (0.0597294% change) + iteration 97: trace = 0.0005442386144210216 (0.098228% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005439529857108651 (0.00496788% change) - large trace change predicted (0.0541096%) + iteration 98: trace = 0.0005442276851013754 (0.00200821% change) + large trace change predicted (0.082279%) linmin: converged after 3 iterations. - iteration 102: trace = 0.000543657633751566 (0.0543121% change) + iteration 99: trace = 0.0005437776922384293 (0.0827189% change) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005436505135158503 (0.0013097% change) - large trace change predicted (0.0142613%) + iteration 100: trace = 0.0005437640368084018 (0.00251125% change) + large trace change predicted (0.0242661%) linmin: converged after 2 iterations. - iteration 104: trace = 0.000543572946093896 (0.0142689% change) + iteration 101: trace = 0.000543631878746202 (0.0243073% change) linmin: converged after 2 iterations. - iteration 105: trace = 0.0005435662850020111 (0.00122543% change) - large trace change predicted (0.0223306%) - linmin: converged after 3 iterations. - iteration 106: trace = 0.0005434449260754796 (0.0223289% change) + iteration 102: trace = 0.0005436266544387058 (0.000961006% change) + large trace change predicted (0.0202723%) linmin: converged after 2 iterations. - iteration 107: trace = 0.0005434406976463318 (0.000778082% change) - large trace change predicted (0.0101686%) - linmin: converged after 3 iterations. - iteration 108: trace = 0.0005433854614796105 (0.0101647% change) - linmin: converged after 3 iterations. - iteration 109: trace = 0.0005433630209173898 (0.00412985% change) + iteration 103: trace = 0.000543516378075383 (0.0202874% change) + linmin: converged after 2 iterations. + iteration 104: trace = 0.0005435111183287109 (0.00096773% change) + large trace change predicted (0.0121753%) linmin: converged after 3 iterations. - iteration 110: trace = 0.0005433198677410858 (0.00794218% change) + iteration 105: trace = 0.0005434449567638206 (0.0121737% change) + linmin: converged after 2 iterations. + iteration 106: trace = 0.0005434410274727657 (0.000723036% change) + large trace change predicted (0.0153686%) linmin: converged after 3 iterations. - iteration 111: trace = 0.0005433016491217589 (0.00335326% change) + iteration 107: trace = 0.000543357583724769 (0.0153559% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005432904552375306 (0.00206037% change) - large trace change predicted (0.00503731%) + iteration 108: trace = 0.0005433559425934892 (0.000302036% change) + large trace change predicted (0.0117648%) + linmin: converged after 3 iterations. + iteration 109: trace = 0.0005432920431473641 (0.0117608% change) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005432630888115566 (0.00503729% change) + iteration 110: trace = 0.0005432896628366341 (0.000438128% change) + large trace change predicted (0.00949573%) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005432405511159749 (0.00414866% change) + iteration 111: trace = 0.0005432380426682869 (0.00950186% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005432232343119156 (0.00318774% change) + iteration 112: trace = 0.0005432331257739402 (0.000905113% change) + large trace change predicted (0.00221037%) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005432227204238679 (9.45998e-05% change) - large trace change predicted (0.00254651%) + iteration 113: trace = 0.000543221116361951 (0.00221075% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005432088848917903 (0.00254697% change) + iteration 114: trace = 0.0005432204746704915 (0.000118127% change) + large trace change predicted (0.00265795%) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005432080586324675 (0.000152107% change) - large trace change predicted (0.00130205%) + iteration 115: trace = 0.0005432060353813971 (0.00265813% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005432009854965117 (0.00130211% change) + iteration 116: trace = 0.0005432036139747397 (0.000445763% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005432007843361913 (3.70324e-05% change) - large trace change predicted (0.00117154%) + iteration 117: trace = 0.0005431990785116193 (0.000834951% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005431944207952946 (0.0011715% change) + iteration 118: trace = 0.0005431979264061372 (0.000212097% change) + large trace change predicted (0.000723263%) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005431939577061234 (8.5253e-05% change) - large trace change predicted (0.000843668%) + iteration 119: trace = 0.0005431939976704792 (0.000723263% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005431893750371498 (0.000843656% change) + iteration 120: trace = 0.0005431920389551275 (0.000360593% change) + large trace change predicted (0.00103864%) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005431891409549458 (4.3094e-05% change) - large trace change predicted (0.000806767%) + iteration 121: trace = 0.0005431863971834095 (0.00103864% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005431847586501823 (0.000806777% change) + iteration 122: trace = 0.0005431852869783227 (0.000204388% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005431843328528601 (7.83891e-05% change) - large trace change predicted (0.000740693%) + iteration 123: trace = 0.000543184531099469 (0.000139157% change) + large trace change predicted (0.000337847%) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005431803095915942 (0.000740683% change) + iteration 124: trace = 0.0005431826959961891 (0.000337842% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.000543179959249254 (6.44984e-05% change) + iteration 125: trace = 0.0005431795216100968 (0.000584407% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005431795265019933 (7.96693e-05% change) - large trace change predicted (0.000202366%) + iteration 126: trace = 0.000543178894063383 (0.000115532% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005431784273172502 (0.000202361% change) + iteration 127: trace = 0.0005431787781330419 (2.13429e-05% change) + large trace change predicted (0.000240786%) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005431780317806902 (7.28189e-05% change) + iteration 128: trace = 0.0005431774702791114 (0.000240778% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005431778501809542 (3.34328e-05% change) + iteration 129: trace = 0.0005431773353971021 (2.4832e-05% change) + large trace change predicted (0.000112502%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005431776179226803 (4.27592e-05% change) - large trace change predicted (0.000164561%) + iteration 130: trace = 0.0005431767243155096 (0.000112501% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.000543176724085599 (0.000164557% change) + iteration 131: trace = 0.0005431767142489135 (1.85328e-06% change) + large trace change predicted (2.02553e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005431767010750109 (4.2363e-06% change) - large trace change predicted (2.12489e-05%) + iteration 132: trace = 0.0005431766042266818 (2.02553e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005431765856562453 (2.12488e-05% change) + iteration 133: trace = 0.0005431765741613696 (5.53509e-06% change) + large trace change predicted (3.94766e-05%) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005431765718071127 (2.54966e-06% change) - large trace change predicted (5.28436e-05%) + iteration 134: trace = 0.0005431763597343467 (3.94765e-05% change) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005431762847744628 (5.28434e-05% change) + iteration 135: trace = 0.000543176350304105 (1.73613e-06% change) + large trace change predicted (2.12872e-05%) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005431762754553261 (1.71567e-06% change) - resetting CG direction... + iteration 136: trace = 0.0005431762346775087 (2.12871e-05% change) linmin: converged after 2 iterations. - iteration 140: trace = 0.0005431762667404001 (1.60444e-06% change) - large trace change predicted (1.19454e-05%) + iteration 137: trace = 0.0005431762149597989 (3.63008e-06% change) + large trace change predicted (1.89982e-05%) linmin: converged after 2 iterations. - iteration 141: trace = 0.0005431762018560444 (1.19454e-05% change) + iteration 138: trace = 0.0005431761117660975 (1.89982e-05% change) linmin: converged after 2 iterations. - iteration 142: trace = 0.0005431761980762738 (6.95865e-07% change) -Finished solving for bands 1 to 1 after 142 iterations. + iteration 139: trace = 0.0005431761082614572 (6.45213e-07% change) +Finished solving for bands 1 to 1 after 139 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.314172 -elapsed time for k point: 2.0462465286254883 -total elapsed time for run: 2.0608127117156982 +elapsed time for k point: 5.13008451461792 +total elapsed time for run: 5.151307106018066 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -69646,332 +69665,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.01366281509399414 +elapsed time for initialization: 0.055750131607055664 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.01396294122459344 (199.998% change) + iteration 1: trace = 0.01396294122459341 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327637332042482 (5.04101% change) + iteration 2: trace = 0.01327637332042484 (5.04101% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313625235226433 (1.06102% change) + iteration 3: trace = 0.01313625235226446 (1.06102% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.0114262646608427 (13.9236% change) + iteration 4: trace = 0.01142626466081094 (13.9236% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.0105778426814247 (7.71149% change) + iteration 5: trace = 0.01057784268141021 (7.71149% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01013639857555772 (4.26223% change) + iteration 6: trace = 0.0101363985755588 (4.26223% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009897078209514276 (2.3892% change) + iteration 7: trace = 0.009897078209518385 (2.3892% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008886564416124102 (10.7595% change) + iteration 8: trace = 0.008886564416138045 (10.7595% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008565145991395282 (3.68352% change) + iteration 9: trace = 0.008565145991401256 (3.68352% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.008397849844160287 (1.97248% change) + iteration 10: trace = 0.008397849844177109 (1.97248% change) large trace change predicted (5.94936%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007175141845411724 (15.7029% change) + iteration 11: trace = 0.007175141845434898 (15.7029% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006939886279331015 (3.33341% change) + iteration 12: trace = 0.00693988627934725 (3.33341% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006754220864490118 (2.71161% change) + iteration 13: trace = 0.006754220864517417 (2.71161% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005999068791934243 (11.8425% change) + iteration 14: trace = 0.005999068791940736 (11.8425% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005828143295089338 (2.89038% change) + iteration 15: trace = 0.005828143295087075 (2.89038% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005499745249097797 (5.79805% change) + iteration 16: trace = 0.005499745249108462 (5.79805% change) linmin: converged after 5 iterations. - iteration 17: trace = 0.004689705950872016 (15.8996% change) + iteration 17: trace = 0.004689705950887633 (15.8996% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.00454821626307008 (3.06324% change) + iteration 18: trace = 0.004548216263088865 (3.06324% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004494400626848155 (1.19027% change) + iteration 19: trace = 0.004494400626864724 (1.19027% change) large trace change predicted (8.55502%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003852697661184533 (15.3755% change) + iteration 20: trace = 0.003852697661175374 (15.3755% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003401441414579496 (12.4413% change) + iteration 21: trace = 0.003401441414578578 (12.4413% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003342291500870931 (1.75422% change) + iteration 22: trace = 0.003342291500872484 (1.75422% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003210733866362605 (4.01517% change) + iteration 23: trace = 0.003210733866357022 (4.01517% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002909608419534281 (9.84015% change) + iteration 24: trace = 0.002909608419542651 (9.84015% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002833135702040715 (2.66328% change) + iteration 25: trace = 0.002833135702054997 (2.66328% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002795671508290575 (1.33116% change) + iteration 26: trace = 0.002795671508303086 (1.33116% change) large trace change predicted (6.68769%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002551161055495985 (9.14599% change) + iteration 27: trace = 0.002551161055497138 (9.14599% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002146624058566574 (17.2225% change) + iteration 28: trace = 0.002146624058558601 (17.2225% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.002047335440863474 (4.73484% change) + iteration 29: trace = 0.002047335440850979 (4.73484% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.002021075958935488 (1.2909% change) + iteration 30: trace = 0.002021075958922958 (1.2909% change) large trace change predicted (3.49827%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001943283503170069 (3.92459% change) + iteration 31: trace = 0.001943283503165571 (3.92459% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001807179549753952 (7.25798% change) + iteration 32: trace = 0.001807179549763089 (7.25798% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001763263473819884 (2.45998% change) + iteration 33: trace = 0.001763263473831708 (2.45998% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.00173780035932814 (1.45459% change) + iteration 34: trace = 0.001737800359338393 (1.45459% change) large trace change predicted (5.25882%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001633741627719343 (6.17277% change) + iteration 35: trace = 0.001633741627722456 (6.17277% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001441114809877337 (12.5292% change) + iteration 36: trace = 0.00144111480988039 (12.5292% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001370755783728522 (5.00443% change) + iteration 37: trace = 0.001370755783732292 (5.00443% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001346317415227613 (1.79887% change) + iteration 38: trace = 0.001346317415230376 (1.79887% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001298937134873148 (3.58229% change) + iteration 39: trace = 0.001298937134873691 (3.58229% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001218627642656029 (6.37993% change) + iteration 40: trace = 0.001218627642653946 (6.37993% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001185961764719755 (2.71696% change) + iteration 41: trace = 0.00118596176471649 (2.71696% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001174813105177768 (0.944492% change) + iteration 42: trace = 0.001174813105174837 (0.944492% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001153265562989852 (1.8511% change) + iteration 43: trace = 0.001153265562989905 (1.8511% change) large trace change predicted (5.22719%) linmin: converged after 4 iterations. - iteration 44: trace = 0.00108743367114814 (5.87601% change) + iteration 44: trace = 0.001087433671151787 (5.87601% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.001034298521884282 (5.00866% change) + iteration 45: trace = 0.001034298521881662 (5.00866% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.001017851035013724 (1.60295% change) + iteration 46: trace = 0.001017851035009094 (1.60295% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.001004519468268955 (1.31841% change) + iteration 47: trace = 0.001004519468266591 (1.31841% change) large trace change predicted (3.61609%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0009665939687700462 (3.84813% change) + iteration 48: trace = 0.0009665939687762763 (3.84813% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0009133188303358663 (5.66783% change) + iteration 49: trace = 0.0009133188303390839 (5.66783% change) linmin: converged after 3 iterations. - iteration 50: trace = 0.0008935369733055747 (2.18964% change) + iteration 50: trace = 0.0008935369733028341 (2.18964% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0008868840069755231 (0.747348% change) + iteration 51: trace = 0.000886884006971483 (0.747348% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0008772749495180147 (1.08936% change) + iteration 52: trace = 0.0008772749495150331 (1.08936% change) large trace change predicted (2.44609%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0008552392129427833 (2.54379% change) + iteration 53: trace = 0.0008552392129429354 (2.54379% change) linmin: converged after 3 iterations. - iteration 54: trace = 0.0008389524700076778 (1.92266% change) + iteration 54: trace = 0.0008389524700080418 (1.92266% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0008335405326929656 (0.64717% change) + iteration 55: trace = 0.0008335405326932137 (0.64717% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0008288283473208021 (0.566924% change) + iteration 56: trace = 0.0008288283473217279 (0.566924% change) large trace change predicted (1.66737%) linmin: converged after 4 iterations. - iteration 57: trace = 0.000814772592137432 (1.71036% change) + iteration 57: trace = 0.0008147725921408485 (1.71036% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.000790079348502702 (3.07732% change) + iteration 58: trace = 0.0007900793485054786 (3.07732% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0007778204750144772 (1.56373% change) + iteration 59: trace = 0.0007778204750146602 (1.56373% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.000772667468305976 (0.664695% change) + iteration 60: trace = 0.0007726674683056963 (0.664695% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0007649513901889924 (1.00364% change) + iteration 61: trace = 0.0007649513901897708 (1.00364% change) linmin: converged after 3 iterations. - iteration 62: trace = 0.0007496428368877253 (2.02147% change) + iteration 62: trace = 0.0007496428368886401 (2.02147% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0007398684201165921 (1.31243% change) + iteration 63: trace = 0.0007398684201150611 (1.31243% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0007370458134007473 (0.38223% change) + iteration 64: trace = 0.0007370458133985373 (0.38223% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0007351918599744119 (0.251855% change) + iteration 65: trace = 0.000735191859972615 (0.251855% change) large trace change predicted (0.666574%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0007302607013479041 (0.672988% change) + iteration 66: trace = 0.0007302607013482175 (0.672988% change) large trace change predicted (1.44705%) linmin: converged after 4 iterations. - iteration 67: trace = 0.0007195516691332926 (1.4773% change) + iteration 67: trace = 0.0007195516691339608 (1.4773% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0007127713608906345 (0.946757% change) + iteration 68: trace = 0.0007127713608884197 (0.946757% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0007101173341157817 (0.373048% change) + iteration 69: trace = 0.000710117334112892 (0.373048% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0007093654384218669 (0.105939% change) + iteration 70: trace = 0.0007093654384190247 (0.105939% change) large trace change predicted (0.55778%) linmin: converged after 3 iterations. - iteration 71: trace = 0.000705411533580544 (0.558944% change) + iteration 71: trace = 0.0007054115335778135 (0.558944% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0007043508285004786 (0.15048% change) + iteration 72: trace = 0.0007043508284973863 (0.15048% change) large trace change predicted (2.1297%) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006893877837385344 (2.14718% change) + iteration 73: trace = 0.000689387783738627 (2.14718% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0006869429879499206 (0.355263% change) + iteration 74: trace = 0.0006869429879505159 (0.355263% change) large trace change predicted (3.46402%) linmin: converged after 3 iterations. - iteration 75: trace = 0.000663241973036735 (3.51078% change) + iteration 75: trace = 0.000663241973040529 (3.51078% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0006461474496927666 (2.61107% change) + iteration 76: trace = 0.0006461474496940278 (2.61107% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0006453825708276554 (0.118445% change) + iteration 77: trace = 0.000645382570827874 (0.118445% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.0006447710424076794 (0.0947993% change) + iteration 78: trace = 0.0006447710424067101 (0.0947993% change) large trace change predicted (0.757839%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0006399009415589562 (0.758186% change) + iteration 79: trace = 0.0006399009415614986 (0.758186% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0006345766138962219 (0.835531% change) + iteration 80: trace = 0.0006345766138954315 (0.835531% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0006342779858427757 (0.0470705% change) + iteration 81: trace = 0.0006342779858427185 (0.0470705% change) large trace change predicted (0.197479%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0006330287779099556 (0.197144% change) + iteration 82: trace = 0.0006330287779096562 (0.197144% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0006328503458957666 (0.028191% change) + iteration 83: trace = 0.0006328503458957316 (0.028191% change) large trace change predicted (0.477008%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0006298664595372126 (0.472614% change) + iteration 84: trace = 0.0006298664595368616 (0.472614% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0006297884416292021 (0.0123872% change) + iteration 85: trace = 0.0006297884416290364 (0.0123872% change) large trace change predicted (0.134896%) linmin: converged after 3 iterations. - iteration 86: trace = 0.0006289405513807541 (0.134722% change) + iteration 86: trace = 0.0006289405513807639 (0.134722% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.0006288999747737499 (0.00645179% change) + iteration 87: trace = 0.0006288999747736609 (0.00645179% change) large trace change predicted (0.114108%) linmin: converged after 2 iterations. - iteration 88: trace = 0.0006281819528921858 (0.114236% change) + iteration 88: trace = 0.0006281819528921466 (0.114236% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0006281612812703783 (0.00329076% change) + iteration 89: trace = 0.000628161281270317 (0.00329076% change) large trace change predicted (0.19915%) linmin: converged after 4 iterations. - iteration 90: trace = 0.000626904802743337 (0.200225% change) + iteration 90: trace = 0.0006269048027432523 (0.200225% change) linmin: converged after 2 iterations. - iteration 91: trace = 0.0006268416995434704 (0.0100663% change) + iteration 91: trace = 0.0006268416995451312 (0.0100663% change) large trace change predicted (0.0707117%) linmin: converged after 4 iterations. - iteration 92: trace = 0.0006263980312007239 (0.0708034% change) + iteration 92: trace = 0.000626398031200671 (0.0708034% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0006263687788694509 (0.00467004% change) + iteration 93: trace = 0.0006263687788694769 (0.00467004% change) large trace change predicted (0.100754%) linmin: converged after 2 iterations. - iteration 94: trace = 0.0006257376260450392 (0.100815% change) + iteration 94: trace = 0.0006257376260450012 (0.100815% change) linmin: converged after 2 iterations. - iteration 95: trace = 0.0006254476225647274 (0.0463566% change) + iteration 95: trace = 0.0006254476225758918 (0.0463566% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0006249214954456881 (0.0841555% change) + iteration 96: trace = 0.0006249214954458861 (0.0841555% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0006249085073482931 (0.00207838% change) + iteration 97: trace = 0.0006249085073484139 (0.00207838% change) large trace change predicted (0.0655912%) linmin: converged after 2 iterations. - iteration 98: trace = 0.0006244969880428375 (0.0658744% change) + iteration 98: trace = 0.0006244969880426135 (0.0658744% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.0006243594162112551 (0.0220316% change) + iteration 99: trace = 0.0006243594162144896 (0.0220316% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0006242411519433756 (0.0189435% change) + iteration 100: trace = 0.0006242411519433558 (0.0189435% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0006242120429819745 (0.0046632% change) + iteration 101: trace = 0.0006242120429852499 (0.0046632% change) large trace change predicted (0.0168475%) linmin: converged after 2 iterations. - iteration 102: trace = 0.0006241068170757117 (0.0168588% change) + iteration 102: trace = 0.0006241068170755967 (0.0168588% change) linmin: converged after 3 iterations. - iteration 103: trace = 0.0006240132387217271 (0.0149951% change) + iteration 103: trace = 0.0006240132387222155 (0.0149951% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0006240067268226067 (0.00104356% change) + iteration 104: trace = 0.0006240067268226032 (0.00104356% change) large trace change predicted (0.0183095%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0006238926340010048 (0.0182856% change) + iteration 105: trace = 0.0006238926340019662 (0.0182856% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0006238881804011318 (0.000713843% change) + iteration 106: trace = 0.0006238881804011373 (0.000713843% change) large trace change predicted (0.0117224%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0006238150679885372 (0.0117195% change) + iteration 107: trace = 0.0006238150679888384 (0.0117195% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0006238111858541319 (0.000622323% change) + iteration 108: trace = 0.0006238111858541247 (0.000622323% change) large trace change predicted (0.0102983%) linmin: converged after 2 iterations. - iteration 109: trace = 0.0006237468869857191 (0.010308% change) + iteration 109: trace = 0.000623746886985712 (0.010308% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0006237433266605454 (0.000570798% change) + iteration 110: trace = 0.0006237433266613875 (0.000570798% change) large trace change predicted (0.00283281%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0006237256523970991 (0.00283362% change) + iteration 111: trace = 0.0006237256523971031 (0.00283362% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0006237252184688408 (6.95704e-05% change) + iteration 112: trace = 0.0006237252184688577 (6.95704e-05% change) large trace change predicted (0.00313033%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0006237056946706663 (0.00313024% change) + iteration 113: trace = 0.0006237056946706505 (0.00313024% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0006237007607942054 (0.000791062% change) + iteration 114: trace = 0.0006237007607950098 (0.000791061% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0006236986742965006 (0.000334536% change) + iteration 115: trace = 0.0006236986742964966 (0.000334536% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0006236977784983962 (0.000143627% change) + iteration 116: trace = 0.0006236977784986264 (0.000143627% change) large trace change predicted (0.0013261%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0006236895075212109 (0.00132613% change) + iteration 117: trace = 0.0006236895075211971 (0.00132613% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0006236808514363969 (0.00138789% change) + iteration 118: trace = 0.0006236808514364818 (0.00138789% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.0006236804477339188 (6.4729e-05% change) + iteration 119: trace = 0.0006236804477339136 (6.47291e-05% change) large trace change predicted (0.000231625%) linmin: converged after 2 iterations. - iteration 120: trace = 0.0006236790031520221 (0.000231622% change) + iteration 120: trace = 0.0006236790031526859 (0.000231622% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0006236775448099845 (0.000233829% change) + iteration 121: trace = 0.0006236775448099675 (0.000233829% change) large trace change predicted (0.000893709%) linmin: converged after 3 iterations. - iteration 122: trace = 0.0006236719715208742 (0.000893621% change) + iteration 122: trace = 0.000623671971520872 (0.000893621% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0006236719287778088 (6.85345e-06% change) + iteration 123: trace = 0.000623671928777806 (6.85345e-06% change) large trace change predicted (0.000268391%) linmin: converged after 2 iterations. - iteration 124: trace = 0.0006236702549673057 (0.00026838% change) + iteration 124: trace = 0.0006236702549673972 (0.00026838% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0006236701591373873 (1.53655e-05% change) + iteration 125: trace = 0.0006236701591373892 (1.53655e-05% change) large trace change predicted (0.000167545%) linmin: converged after 2 iterations. - iteration 126: trace = 0.0006236691142128384 (0.000167545% change) + iteration 126: trace = 0.0006236691142128331 (0.000167545% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0006236690826243761 (5.06494e-06% change) + iteration 127: trace = 0.0006236690826243756 (5.06494e-06% change) large trace change predicted (5.07594e-05%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0006236687660521738 (5.07597e-05% change) + iteration 128: trace = 0.0006236687660521714 (5.07597e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0006236687434015886 (3.63183e-06% change) + iteration 129: trace = 0.0006236687434016156 (3.63182e-06% change) large trace change predicted (3.23205e-05%) linmin: converged after 2 iterations. - iteration 130: trace = 0.0006236685418293253 (3.23204e-05% change) + iteration 130: trace = 0.0006236685418293207 (3.23204e-05% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0006236684592828954 (1.32356e-05% change) + iteration 131: trace = 0.0006236684592828836 (1.32356e-05% change) large trace change predicted (2.8915e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0006236682789503623 (2.89148e-05% change) + iteration 132: trace = 0.0006236682789503597 (2.89148e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.000623668112285246 (2.67234e-05% change) + iteration 133: trace = 0.0006236681122852685 (2.67234e-05% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.0006236680961513032 (2.58694e-06% change) + iteration 134: trace = 0.0006236680961513038 (2.58695e-06% change) large trace change predicted (1.20072e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.000623668021265661 (1.20073e-05% change) + iteration 135: trace = 0.0006236680212656702 (1.20073e-05% change) large trace change predicted (3.59892e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0006236677968098788 (3.59896e-05% change) + iteration 136: trace = 0.0006236677968098786 (3.59896e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0006236677322588554 (1.03502e-05% change) + iteration 137: trace = 0.0006236677322588559 (1.03502e-05% change) linmin: converged after 1 iterations. - iteration 138: trace = 0.0006236677264374821 (9.33409e-07% change) + iteration 138: trace = 0.0006236677264374844 (9.33409e-07% change) Finished solving for bands 1 to 1 after 138 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.311508 -elapsed time for k point: 2.787832736968994 -total elapsed time for run: 2.801638603210449 +elapsed time for k point: 5.373315334320068 +total elapsed time for run: 5.429279088973999 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -70051,332 +70070,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.025667905807495117 +elapsed time for initialization: 0.04656219482421875 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.01396271777702836 (199.998% change) + iteration 1: trace = 0.01396271777714665 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684379161198 (5.03587% change) + iteration 2: trace = 0.01327684379137829 (5.03587% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313325504605953 (1.08738% change) + iteration 3: trace = 0.01313325504767425 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143107375305804 (13.859% change) + iteration 4: trace = 0.0114310737506249 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057169175048609 (7.81158% change) + iteration 5: trace = 0.01057169175360215 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490400305185 (4.41627% change) + iteration 6: trace = 0.01011490401418842 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993326940529 (2.38007% change) + iteration 7: trace = 0.009876993337045219 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068449824534 (11.0124% change) + iteration 8: trace = 0.008846068470463845 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042033741517 (3.78995% change) + iteration 9: trace = 0.008517042058719481 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008326268447758417 (2.26527% change) + iteration 10: trace = 0.008326268486439636 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074914981587171 (16.2501% change) + iteration 11: trace = 0.007074915031937615 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.0068424473100983 (3.34069% change) + iteration 12: trace = 0.006842447359053197 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462447490108 (2.93596% change) + iteration 13: trace = 0.006644462501839149 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808379186664 (12.4482% change) + iteration 14: trace = 0.005865808450963307 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690963849388867 (3.02584% change) + iteration 15: trace = 0.005690963925043872 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359508618371709 (5.99893% change) + iteration 16: trace = 0.005359508692920852 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560607719456693 (16.1067% change) + iteration 17: trace = 0.00456060778521356 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220450095891 (3.05855% change) + iteration 18: trace = 0.004423220512570115 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004368098291745498 (1.25401% change) + iteration 19: trace = 0.004368098355360906 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725891927072717 (15.8687% change) + iteration 20: trace = 0.003725891995507452 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003276517045039942 (12.8349% change) + iteration 21: trace = 0.003276517110205123 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890421897692 (1.80545% change) + iteration 22: trace = 0.003217890486287238 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003089917254376704 (4.05761% change) + iteration 23: trace = 0.003089917318553374 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002789088802517308 (10.234% change) + iteration 24: trace = 0.002789088865140863 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710905354961251 (2.84304% change) + iteration 25: trace = 0.002710905416928298 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218192750009 (1.36254% change) + iteration 26: trace = 0.00267421825470026 (1.36254% change) large trace change predicted (6.80506%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438970559116478 (9.2016% change) + iteration 27: trace = 0.002438970621319509 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002034189379115413 (18.0982% change) + iteration 28: trace = 0.00203418944010795 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181140043519 (5.09195% change) + iteration 29: trace = 0.001933181200037266 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001907998536383545 (1.31119% change) + iteration 30: trace = 0.001907998595895339 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834919563143996 (3.90492% change) + iteration 31: trace = 0.001834919621447166 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001694173040973493 (7.97636% change) + iteration 32: trace = 0.001694173099988268 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001646415844799382 (2.85921% change) + iteration 33: trace = 0.001646415904567996 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001622123099137429 (1.48646% change) + iteration 34: trace = 0.001622123158599355 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001527365652848173 (6.01732% change) + iteration 35: trace = 0.001527365710188078 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331717456680297 (13.6861% change) + iteration 36: trace = 0.001331717514930319 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255605877456531 (5.88342% change) + iteration 37: trace = 0.0012556059370911 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184370411997 (1.88292% change) + iteration 38: trace = 0.001232184429554499 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191709291606005 (3.33967% change) + iteration 39: trace = 0.001191709348343456 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001116235031558499 (6.54039% change) + iteration 40: trace = 0.00111623508604669 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001082435546869993 (3.07454% change) + iteration 41: trace = 0.001082435601416226 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001071218047810318 (1.04172% change) + iteration 42: trace = 0.001071218102323885 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833174184015 (1.92124% change) + iteration 43: trace = 0.001050833228335185 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009876536841237583 (6.19867% change) + iteration 44: trace = 0.0009876537371946072 (6.19867% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353331475532206 (5.44159% change) + iteration 45: trace = 0.0009353331997483407 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009190901935964249 (1.75181% change) + iteration 46: trace = 0.0009190902455256912 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058432198162384 (1.45178% change) + iteration 47: trace = 0.0009058432717368889 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679701532720463 (4.27024% change) + iteration 48: trace = 0.0008679702053511236 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163905174485772 (6.12454% change) + iteration 49: trace = 0.0008163905685662359 (6.12454% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0007981007096165986 (2.26571% change) + iteration 50: trace = 0.0007981007599205427 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0007920805724629956 (0.757164% change) + iteration 51: trace = 0.0007920806225007862 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831093301004699 (1.13907% change) - large trace change predicted (2.68697%) + iteration 52: trace = 0.0007831093799742166 (1.13907% change) + large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.000761528135426248 (2.79434% change) + iteration 53: trace = 0.0007615281851118769 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452605624350398 (2.15924% change) + iteration 54: trace = 0.0007452606118040261 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399617659225152 (0.713536% change) + iteration 55: trace = 0.0007399618151306663 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354447431366061 (0.612309% change) + iteration 56: trace = 0.0007354447922588109 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218264872609612 (1.86901% change) + iteration 57: trace = 0.000721826536302999 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978561395677295 (3.37686% change) + iteration 58: trace = 0.0006978561882555626 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862155723300258 (1.68208% change) + iteration 59: trace = 0.0006862156206211374 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814083599369329 (0.703002% change) + iteration 60: trace = 0.0006814084080539918 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006741503650176685 (1.07085% change) + iteration 61: trace = 0.0006741504129753939 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006599992435064616 (2.12137% change) + iteration 62: trace = 0.000659999290976045 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513435801790412 (1.32012% change) + iteration 63: trace = 0.0006513436270981244 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488234338593133 (0.387665% change) + iteration 64: trace = 0.0006488234806263591 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006469457745291533 (0.289814% change) + iteration 65: trace = 0.0006469458213069393 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416678038498573 (0.81917% change) + iteration 66: trace = 0.0006416678507865772 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315481335459715 (1.58962% change) + iteration 67: trace = 0.0006315481801294535 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260133434824635 (0.880242% change) + iteration 68: trace = 0.0006260133894910059 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006237060186849304 (0.369255% change) + iteration 69: trace = 0.0006237060645473944 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229820238752668 (0.116147% change) + iteration 70: trace = 0.0006229820697264652 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.000619185975240027 (0.611197% change) + iteration 71: trace = 0.0006191860209966898 (0.611197% change) large trace change predicted (1.75539%) linmin: converged after 3 iterations. - iteration 72: trace = 0.000608334214180028 (1.76808% change) + iteration 72: trace = 0.0006083342490959136 (1.76808% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039816199266593 (0.718063% change) + iteration 73: trace = 0.0006039816651693376 (0.718061% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005953484819626666 (1.43966% change) + iteration 74: trace = 0.0005953484401947215 (1.43967% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790995314258247 (2.76708% change) + iteration 75: trace = 0.0005790995758180866 (2.76706% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005636612320257452 (2.70193% change) + iteration 76: trace = 0.0005636612735800872 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632764663985446 (0.0682852% change) - large trace change predicted (0.152933%) + iteration 77: trace = 0.0005632765099694987 (0.0682848% change) + large trace change predicted (0.152934%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624156431369534 (0.152941% change) - large trace change predicted (0.911933%) + iteration 78: trace = 0.0005624156809985814 (0.152942% change) + large trace change predicted (0.911932%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005573059832628463 (0.912666% change) + iteration 79: trace = 0.0005573060269179165 (0.912665% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534005750334278 (0.70323% change) + iteration 80: trace = 0.000553400616087157 (0.70323% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.00055274427599954 (0.118664% change) + iteration 81: trace = 0.0005527443191087428 (0.118664% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005523218980174362 (0.0764439% change) + iteration 82: trace = 0.000552321941088286 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515157998726197 (0.146054% change) + iteration 83: trace = 0.0005515158430655318 (0.146054% change) large trace change predicted (0.4562%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490273906202861 (0.452215% change) + iteration 84: trace = 0.0005490274322695059 (0.452215% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005486973062606488 (0.0601397% change) + iteration 85: trace = 0.0005486973491229925 (0.0601395% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005485468194065228 (0.02743% change) + iteration 86: trace = 0.0005485468627374394 (0.0274299% change) large trace change predicted (0.104833%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005479724554569566 (0.104761% change) + iteration 87: trace = 0.000547972498211812 (0.104761% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475043874774154 (0.0854547% change) + iteration 88: trace = 0.0005475044292061455 (0.0854548% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473523294807735 (0.0277768% change) + iteration 89: trace = 0.0005473523724161047 (0.0277766% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472797076870569 (0.0132687% change) + iteration 90: trace = 0.0005472797511647959 (0.0132686% change) large trace change predicted (0.180542%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005462877992637638 (0.181408% change) + iteration 91: trace = 0.0005462878420903345 (0.181408% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461204284860174 (0.0306425% change) + iteration 92: trace = 0.0005461204693934086 (0.0306429% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005458502535363965 (0.0494839% change) + iteration 93: trace = 0.0005458502963198951 (0.0494836% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457795521222682 (0.0129534% change) - large trace change predicted (0.0900911%) + iteration 94: trace = 0.0005457795958192028 (0.0129532% change) + large trace change predicted (0.0900913%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005452879398776338 (0.0901158% change) + iteration 95: trace = 0.0005452879826597424 (0.090116% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451433198611155 (0.0265253% change) - large trace change predicted (0.0932212%) + iteration 96: trace = 0.0005451433594185627 (0.0265259% change) + large trace change predicted (0.0932206%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005446350610887845 (0.0932775% change) + iteration 97: trace = 0.0005446351038603798 (0.0932769% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.000544624438164947 (0.00195049% change) + iteration 98: trace = 0.0005446244809478326 (0.00195048% change) large trace change predicted (0.0828769%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005441708252562894 (0.0833238% change) + iteration 99: trace = 0.000544170867685768 (0.0833239% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.000544155958915407 (0.00273196% change) - large trace change predicted (0.0234908%) + iteration 100: trace = 0.0005441560011641659 (0.002732% change) + large trace change predicted (0.0234907%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440279380228253 (0.0235293% change) + iteration 101: trace = 0.0005440279807565414 (0.0235292% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005440224436552551 (0.00100995% change) + iteration 102: trace = 0.0005440224863450129 (0.00100996% change) large trace change predicted (0.0204396%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005439111758877257 (0.0204549% change) + iteration 103: trace = 0.0005439112184851628 (0.0204549% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005439049303812264 (0.00114827% change) + iteration 104: trace = 0.0005439049728337337 (0.00114829% change) large trace change predicted (0.011884%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438403048495797 (0.0118825% change) + iteration 105: trace = 0.0005438403475057928 (0.0118824% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438366903992418 (0.000664618% change) + iteration 106: trace = 0.0005438367330668095 (0.000664616% change) large trace change predicted (0.0154665%) linmin: converged after 3 iterations. - iteration 107: trace = 0.000543752654461827 (0.0154536% change) + iteration 107: trace = 0.0005437526970877011 (0.0154536% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437508689527801 (0.000328368% change) + iteration 108: trace = 0.0005437509115470904 (0.000328374% change) large trace change predicted (0.011514%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005436882857253549 (0.0115102% change) + iteration 109: trace = 0.000543688328493036 (0.0115102% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.000543684890476973 (0.000624486% change) - large trace change predicted (0.00985789%) + iteration 110: trace = 0.0005436849331146804 (0.00062451% change) + large trace change predicted (0.00985792%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005436312612632965 (0.00986451% change) + iteration 111: trace = 0.00054363130372977 (0.00986454% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436281807409389 (0.000566658% change) - large trace change predicted (0.00213148%) + iteration 112: trace = 0.0005436282233598913 (0.00056663% change) + large trace change predicted (0.00213147%) linmin: converged after 2 iterations. - iteration 113: trace = 0.000543616591628237 (0.00213183% change) + iteration 113: trace = 0.0005436166343019083 (0.00213182% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005436156048902152 (0.000181514% change) - large trace change predicted (0.0028618%) + iteration 114: trace = 0.0005436156475184242 (0.000181522% change) + large trace change predicted (0.00286181%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436000468416936 (0.002862% change) + iteration 115: trace = 0.0005436000893744547 (0.00286202% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435987076421373 (0.000246358% change) - large trace change predicted (0.000702186%) + iteration 116: trace = 0.0005435987502667062 (0.000246341% change) + large trace change predicted (0.00070217%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435948906151827 (0.00070218% change) + iteration 117: trace = 0.000543594933324994 (0.000702164% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435929921312011 (0.000349247% change) - large trace change predicted (0.000866577%) + iteration 118: trace = 0.0005435930347529551 (0.000349263% change) + large trace change predicted (0.000866591%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005435882815001127 (0.000866577% change) + iteration 119: trace = 0.0005435883240475034 (0.000866591% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005435871105991721 (0.000215402% change) - large trace change predicted (0.000869541%) + iteration 120: trace = 0.0005435871532213428 (0.000215389% change) + large trace change predicted (0.000869521%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005435823838934027 (0.000869543% change) + iteration 121: trace = 0.0005435824266276365 (0.000869523% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435803690114208 (0.000370668% change) + iteration 122: trace = 0.0005435804116347921 (0.000370688% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005435791307631939 (0.000227795% change) + iteration 123: trace = 0.0005435791733245793 (0.000227807% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435777689746245 (0.000250523% change) + iteration 124: trace = 0.0005435778115970969 (0.000250512% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005435751707260391 (0.000477991% change) + iteration 125: trace = 0.0005435752134200393 (0.000477978% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005435739679067277 (0.00022128% change) + iteration 126: trace = 0.0005435740105292077 (0.000221293% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435737252640443 (4.46384e-05% change) - large trace change predicted (0.000217277%) + iteration 127: trace = 0.0005435737678652137 (4.46423e-05% change) + large trace change predicted (0.000217273%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005435725442399476 (0.000217271% change) + iteration 128: trace = 0.0005435725868624793 (0.000217267% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435724752420875 (1.26934e-05% change) - large trace change predicted (0.000125578%) + iteration 129: trace = 0.0005435725178691449 (1.26926e-05% change) + large trace change predicted (0.000125579%) linmin: converged after 2 iterations. - iteration 130: trace = 0.000543571792640621 (0.000125577% change) + iteration 130: trace = 0.0005435718352625699 (0.000125578% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435717814305401 (2.0623e-06% change) - large trace change predicted (1.96196e-05%) + iteration 131: trace = 0.0005435718240520626 (2.06238e-06% change) + large trace change predicted (1.96195e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435716747838638 (1.96196e-05% change) + iteration 132: trace = 0.0005435717174059902 (1.96195e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435716602874839 (2.66688e-06% change) - large trace change predicted (4.27176e-05%) + iteration 133: trace = 0.0005435717029106299 (2.66669e-06% change) + large trace change predicted (4.27178e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435714280874962 (4.27175e-05% change) + iteration 134: trace = 0.0005435714707094334 (4.27177e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005435714166124248 (2.11105e-06% change) - large trace change predicted (2.06104e-05%) + iteration 135: trace = 0.0005435714592337781 (2.11116e-06% change) + large trace change predicted (2.06103e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005435713045803726 (2.06104e-05% change) + iteration 136: trace = 0.0005435713472024276 (2.06102e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435712951288903 (1.73878e-06% change) - large trace change predicted (2.10131e-05%) + iteration 137: trace = 0.0005435713377516353 (1.73865e-06% change) + large trace change predicted (2.10132e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435711809078232 (2.10131e-05% change) + iteration 138: trace = 0.0005435712235298028 (2.10132e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435711770990963 (7.00686e-07% change) + iteration 139: trace = 0.0005435712197209093 (7.00717e-07% change) Finished solving for bands 1 to 1 after 139 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.314159 -elapsed time for k point: 1.630974292755127 -total elapsed time for run: 1.6567769050598145 +elapsed time for k point: 4.916609287261963 +total elapsed time for run: 4.96333122253418 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -70456,326 +70475,326 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.029718875885009766 +elapsed time for initialization: 0.05732321739196777 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.01396282863185967 (199.998% change) + iteration 1: trace = 0.01396282863191972 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327661774833224 (5.03836% change) + iteration 2: trace = 0.01327661774820582 (5.03836% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313475705841226 (1.07424% change) + iteration 3: trace = 0.01313475705921867 (1.07424% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01142848206141128 (13.8929% change) + iteration 4: trace = 0.0114284820601211 (13.8929% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.0105745914587231 (7.76156% change) + iteration 5: trace = 0.01057459146038172 (7.76156% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.0101254999134157 (4.33903% change) + iteration 6: trace = 0.01012549991920006 (4.33903% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009886881709701506 (2.38471% change) + iteration 7: trace = 0.009886881715103948 (2.38471% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008866172549101381 (10.8858% change) + iteration 8: trace = 0.008866172559988101 (10.8858% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008540877157839653 (3.73751% change) + iteration 9: trace = 0.008540877170779771 (3.73751% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.008362498787756292 (2.11057% change) + iteration 10: trace = 0.008362498806993695 (2.11056% change) large trace change predicted (6.02681%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007124056920432608 (15.9938% change) + iteration 11: trace = 0.00712405694737991 (15.9938% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006890108024926639 (3.33875% change) + iteration 12: trace = 0.006890108051136173 (3.33875% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006697796618362754 (2.83063% change) + iteration 13: trace = 0.006697796647897047 (2.83063% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005932474462820255 (12.1189% change) + iteration 14: trace = 0.005932474498651875 (12.1189% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005760215664354896 (2.94644% change) + iteration 15: trace = 0.005760215701241404 (2.94644% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005429156702961628 (5.91738% change) + iteration 16: trace = 0.005429156740656219 (5.91738% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004623726896251719 (16.0239% change) + iteration 17: trace = 0.0046237269309487 (16.0239% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004483952612336179 (3.06937% change) + iteration 18: trace = 0.004483952645940373 (3.06937% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004429612815687704 (1.21926% change) + iteration 19: trace = 0.004429612849637454 (1.21926% change) large trace change predicted (8.67783%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003789077305098401 (15.5873% change) + iteration 20: trace = 0.00378907733911895 (15.5873% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003338025632710932 (12.6574% change) + iteration 21: trace = 0.003338025666280661 (12.6574% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003278987412972769 (1.78444% change) + iteration 22: trace = 0.003278987446412594 (1.78444% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003149820574125448 (4.01838% change) + iteration 23: trace = 0.003149820606566866 (4.01838% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002848331479516706 (10.0527% change) + iteration 24: trace = 0.002848331511886508 (10.0527% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002770456662601979 (2.77194% change) + iteration 25: trace = 0.002770456695460308 (2.77194% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002733517960519107 (1.34226% change) + iteration 26: trace = 0.002733517993166782 (1.34226% change) large trace change predicted (6.7119%) linmin: converged after 5 iterations. - iteration 27: trace = 0.00249541863440773 (9.10699% change) + iteration 27: trace = 0.002495418664506267 (9.10699% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002090277716031493 (17.6698% change) + iteration 28: trace = 0.002090277746202956 (17.6698% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001989520858154074 (4.93931% change) + iteration 29: trace = 0.001989520888821057 (4.93931% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001963871567932314 (1.29758% change) + iteration 30: trace = 0.001963871598315264 (1.29758% change) large trace change predicted (3.47594%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001888954606964787 (3.88894% change) + iteration 31: trace = 0.001888954636072926 (3.88894% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001749742176070534 (7.65177% change) + iteration 32: trace = 0.001749742206433316 (7.65177% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001703401480554153 (2.68397% change) + iteration 33: trace = 0.001703401511977219 (2.68397% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001678658538789076 (1.46319% change) + iteration 34: trace = 0.001678658569900026 (1.46319% change) large trace change predicted (5.18144%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001580381790441264 (6.03102% change) + iteration 35: trace = 0.00158038181903199 (6.03102% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001385927730520019 (13.1108% change) + iteration 36: trace = 0.001385927759958251 (13.1108% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001312106672370231 (5.47221% change) + iteration 37: trace = 0.001312106703421751 (5.47221% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001288217043449629 (1.83743% change) + iteration 38: trace = 0.001288217074223725 (1.83743% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001244812774042486 (3.42706% change) + iteration 39: trace = 0.001244812802907718 (3.42706% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001167068483765795 (6.44678% change) + iteration 40: trace = 0.001167068511293832 (6.44678% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001133684434178517 (2.90201% change) + iteration 41: trace = 0.001133684462043659 (2.90201% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001122485542989582 (0.992735% change) + iteration 42: trace = 0.001122485570880647 (0.992735% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001101592535747345 (1.8788% change) + iteration 43: trace = 0.001101592563315935 (1.8788% change) large trace change predicted (5.3706%) linmin: converged after 4 iterations. - iteration 44: trace = 0.001037151646856844 (6.02605% change) + iteration 44: trace = 0.001037151673681686 (6.02605% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009842870679438447 (5.23039% change) + iteration 45: trace = 0.000984287094551253 (5.23039% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009678995681967128 (1.67889% change) + iteration 46: trace = 0.0009678995947534663 (1.67889% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009546160172788697 (1.38189% change) + iteration 47: trace = 0.000954616043814449 (1.38189% change) large trace change predicted (3.80118%) linmin: converged after 3 iterations. - iteration 48: trace = 0.000916747039961763 (4.04721% change) + iteration 48: trace = 0.0009167470664848677 (4.04721% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008643207411316604 (5.88706% change) + iteration 49: trace = 0.0008643207672006787 (5.88706% change) linmin: converged after 3 iterations. - iteration 50: trace = 0.000845315910739186 (2.22326% change) + iteration 50: trace = 0.0008453159364075107 (2.22326% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0008390202664902233 (0.747552% change) + iteration 51: trace = 0.0008390202919889473 (0.747552% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0008298050946925792 (1.10439% change) + iteration 52: trace = 0.0008298051200206901 (1.10439% change) large trace change predicted (2.55833%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0008080190305708065 (2.66037% change) + iteration 53: trace = 0.0008080190557798996 (2.66037% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.00079162854181852 (2.04926% change) + iteration 54: trace = 0.0007916285670272648 (2.04926% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007862346521403004 (0.683695% change) + iteration 55: trace = 0.0007862346773187763 (0.683695% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007816219005136344 (0.588415% change) + iteration 56: trace = 0.0007816219256371879 (0.588415% change) large trace change predicted (1.73592%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007678304581465391 (1.78017% change) + iteration 57: trace = 0.0007678304831481996 (1.78017% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0007435387605412753 (3.21453% change) + iteration 58: trace = 0.0007435387853656353 (3.21453% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0007315946250854298 (1.6194% change) + iteration 59: trace = 0.0007315946497581579 (1.6194% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0007266202261531445 (0.682259% change) + iteration 60: trace = 0.0007266202507324377 (0.682259% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0007191450877924227 (1.03407% change) + iteration 61: trace = 0.0007191451122354838 (1.03407% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0007044525736362298 (2.06414% change) + iteration 62: trace = 0.0007044525977504645 (2.06414% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006952825101851143 (1.31026% change) + iteration 63: trace = 0.0006952825340002982 (1.31026% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006926243302519913 (0.383049% change) + iteration 64: trace = 0.0006926243539879241 (0.383049% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006907570224824894 (0.269963% change) + iteration 65: trace = 0.0006907570462254813 (0.269963% change) large trace change predicted (0.737695%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006856288435497712 (0.745166% change) + iteration 66: trace = 0.0006856288673857626 (0.745166% change) large trace change predicted (1.50311%) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006751904863054357 (1.53413% change) + iteration 67: trace = 0.0006751905099784166 (1.53413% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.000669088687421683 (0.907817% change) + iteration 68: trace = 0.0006690887107596064 (0.907817% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006666308209190745 (0.368021% change) + iteration 69: trace = 0.0006666308441649182 (0.368021% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006658947431497208 (0.110479% change) + iteration 70: trace = 0.000665894766388288 (0.110479% change) large trace change predicted (0.583051%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006620147732805265 (0.584373% change) + iteration 71: trace = 0.0006620147964764045 (0.584373% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006593874122261623 (0.397663% change) + iteration 72: trace = 0.0006593874374268467 (0.397662% change) large trace change predicted (1.97433%) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006463944240491453 (1.99007% change) + iteration 73: trace = 0.0006463944470279967 (1.99007% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0006439167738414215 (0.384039% change) + iteration 74: trace = 0.0006439167969047001 (0.384039% change) large trace change predicted (3.60299%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0006208046743833662 (3.65489% change) + iteration 75: trace = 0.0006208046970247754 (3.65489% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0006051224092766447 (2.55843% change) + iteration 76: trace = 0.0006051224312603996 (2.55843% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0006040729301268874 (0.173583% change) + iteration 77: trace = 0.0006040729522161915 (0.173583% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.0006035815539733843 (0.0813769% change) + iteration 78: trace = 0.0006035815759967994 (0.081377% change) large trace change predicted (0.878809%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005982971533915254 (0.879357% change) + iteration 79: trace = 0.0005982971756216459 (0.879357% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005936478594285522 (0.780119% change) + iteration 80: trace = 0.0005936478812236439 (0.780119% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005932851018423737 (0.0611252% change) + iteration 81: trace = 0.0005932851237795748 (0.0611252% change) large trace change predicted (0.129434%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005925185855030427 (0.129282% change) + iteration 82: trace = 0.0005925186070021892 (0.129282% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.00059196003377382 (0.0943118% change) + iteration 83: trace = 0.0005919600556577167 (0.0943118% change) large trace change predicted (0.482135%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005891395482870437 (0.477603% change) + iteration 84: trace = 0.0005891395700540513 (0.477603% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005890400906086922 (0.0168833% change) + iteration 85: trace = 0.0005890401124208378 (0.0168833% change) large trace change predicted (0.0998023%) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005884530451308513 (0.0997111% change) + iteration 86: trace = 0.0005884530666234435 (0.0997111% change) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005882459056956921 (0.0352069% change) + iteration 87: trace = 0.0005882459274655951 (0.0352068% change) large trace change predicted (0.114927%) linmin: converged after 4 iterations. - iteration 88: trace = 0.0005875693433606549 (0.11508% change) + iteration 88: trace = 0.000587569365086292 (0.11508% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.000587543283532003 (0.00443529% change) + iteration 89: trace = 0.0005875433052722463 (0.00443529% change) large trace change predicted (0.146911%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0005866772914158684 (0.147501% change) + iteration 90: trace = 0.000586677312479834 (0.147501% change) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005863761995034629 (0.0513347% change) + iteration 91: trace = 0.0005863762211877365 (0.0513346% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.0005859485209182793 (0.0729625% change) + iteration 92: trace = 0.0005859485425554373 (0.0729625% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005859110691555368 (0.00639185% change) + iteration 93: trace = 0.0005859110908195298 (0.00639185% change) large trace change predicted (0.101499%) linmin: converged after 3 iterations. - iteration 94: trace = 0.0005853164403279337 (0.101539% change) + iteration 94: trace = 0.0005853164619594189 (0.101539% change) linmin: converged after 2 iterations. - iteration 95: trace = 0.0005852989725401113 (0.00298438% change) + iteration 95: trace = 0.0005852989941774052 (0.00298438% change) large trace change predicted (0.116394%) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005846175436137281 (0.116492% change) + iteration 96: trace = 0.0005846175651494939 (0.116492% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005845742773228976 (0.00740106% change) + iteration 97: trace = 0.0005845742989223471 (0.00740105% change) large trace change predicted (0.0708106%) linmin: converged after 3 iterations. - iteration 98: trace = 0.0005841585760057476 (0.0711371% change) + iteration 98: trace = 0.0005841585976180495 (0.0711371% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.000584138895070905 (0.00336917% change) + iteration 99: trace = 0.0005841389166808024 (0.00336917% change) large trace change predicted (0.0329036%) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005839462455993263 (0.0329855% change) + iteration 100: trace = 0.0005839462671582482 (0.0329855% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005839312708413394 (0.00256444% change) + iteration 101: trace = 0.0005839312924220045 (0.00256444% change) large trace change predicted (0.020159%) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005838134763641139 (0.0201747% change) + iteration 102: trace = 0.0005838134979407572 (0.0201747% change) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005837926761916925 (0.00356287% change) + iteration 103: trace = 0.0005837926977464793 (0.00356288% change) large trace change predicted (0.0112663%) linmin: converged after 3 iterations. - iteration 104: trace = 0.0005837269107374333 (0.0112658% change) + iteration 104: trace = 0.000583726932305375 (0.0112658% change) linmin: converged after 2 iterations. - iteration 105: trace = 0.0005837235112543789 (0.000582377% change) + iteration 105: trace = 0.0005837235328225389 (0.000582377% change) large trace change predicted (0.0172364%) linmin: converged after 3 iterations. - iteration 106: trace = 0.0005836230152130138 (0.0172179% change) + iteration 106: trace = 0.0005836230367732215 (0.0172179% change) linmin: converged after 2 iterations. - iteration 107: trace = 0.0005836125618292835 (0.00179114% change) + iteration 107: trace = 0.0005836125833710618 (0.00179114% change) large trace change predicted (0.0105648%) linmin: converged after 3 iterations. - iteration 108: trace = 0.0005835509247703784 (0.0105619% change) + iteration 108: trace = 0.0005835509463284342 (0.0105619% change) linmin: converged after 2 iterations. - iteration 109: trace = 0.0005835489219978633 (0.000343205% change) + iteration 109: trace = 0.000583548943557194 (0.000343205% change) large trace change predicted (0.0100451%) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005834902614464862 (0.0100529% change) + iteration 110: trace = 0.0005834902830011508 (0.0100529% change) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005834861728487699 (0.000700716% change) + iteration 111: trace = 0.0005834861943973631 (0.000700717% change) large trace change predicted (0.00228227%) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005834728536184104 (0.00228272% change) + iteration 112: trace = 0.0005834728751719849 (0.00228272% change) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005834693335156781 (0.000603304% change) + iteration 113: trace = 0.0005834693550789713 (0.000603302% change) large trace change predicted (0.00250098%) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005834547408249953 (0.00250105% change) + iteration 114: trace = 0.0005834547623777847 (0.00250105% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005834540189343517 (0.000123727% change) + iteration 115: trace = 0.0005834540404858172 (0.000123727% change) large trace change predicted (0.000981181%) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005834482943557169 (0.000981158% change) + iteration 116: trace = 0.0005834483159081694 (0.000981158% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005834430685521981 (0.00089568% change) + iteration 117: trace = 0.0005834430901088519 (0.000895679% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005834414246136493 (0.000281765% change) + iteration 118: trace = 0.000583441446165329 (0.000281766% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.000583440021815303 (0.000240435% change) + iteration 119: trace = 0.0005834400433656973 (0.000240436% change) large trace change predicted (0.00122504%) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005834328742578728 (0.00122508% change) + iteration 120: trace = 0.0005834328958088951 (0.00122508% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005834306782744242 (0.000376391% change) + iteration 121: trace = 0.0005834306998253411 (0.000376391% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005834302085139139 (8.0517e-05% change) - large trace change predicted (0.000409963%) + iteration 122: trace = 0.000583430230064665 (8.0517e-05% change) + large trace change predicted (0.000409962%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005834278167548468 (0.000409949% change) + iteration 123: trace = 0.0005834278383109291 (0.000409948% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005834254578601202 (0.000404317% change) + iteration 124: trace = 0.0005834254794106187 (0.000404318% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005834241763966919 (0.000219645% change) + iteration 125: trace = 0.0005834241979465319 (0.000219645% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005834238920162862 (4.87433e-05% change) + iteration 126: trace = 0.0005834239135666888 (4.87432e-05% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005834234814189031 (7.03772e-05% change) + iteration 127: trace = 0.0005834235029711146 (7.03769e-05% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005834229276800435 (9.4912e-05% change) + iteration 128: trace = 0.0005834229492303538 (9.49124e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.000583422777757594 (2.5697e-05% change) + iteration 129: trace = 0.0005834227993077964 (2.56971e-05% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005834227469414697 (5.28195e-06% change) - large trace change predicted (3.57129e-05%) + iteration 130: trace = 0.00058342276849174 (5.28194e-06% change) + large trace change predicted (3.57128e-05%) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005834225385851272 (3.57128e-05% change) + iteration 131: trace = 0.0005834225601355878 (3.57127e-05% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005834225079959275 (5.24306e-06% change) + iteration 132: trace = 0.0005834225295461926 (5.24309e-06% change) large trace change predicted (2.86351e-05%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005834223409330843 (2.8635e-05% change) + iteration 133: trace = 0.0005834223624832906 (2.8635e-05% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005834223248947772 (2.749e-06% change) + iteration 134: trace = 0.000583422346445021 (2.749e-06% change) large trace change predicted (2.51074e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005834221784127051 (2.51074e-05% change) + iteration 135: trace = 0.0005834221999629322 (2.51074e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005834221738396828 (7.83827e-07% change) + iteration 136: trace = 0.0005834221953899253 (7.83825e-07% change) Finished solving for bands 1 to 1 after 136 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.31282 -elapsed time for k point: 1.8153607845306396 -total elapsed time for run: 1.845226526260376 +elapsed time for k point: 9.258405447006226 +total elapsed time for run: 9.315921306610107 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -70855,332 +70874,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.01345968246459961 +elapsed time for initialization: 0.05364346504211426 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.01396271777790272 (199.998% change) + iteration 1: trace = 0.01396271777790268 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684378988524 (5.03587% change) + iteration 2: trace = 0.01327684378988518 (5.03587% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313325505801595 (1.08738% change) + iteration 3: trace = 0.01313325505801615 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143107373108091 (13.859% change) + iteration 4: trace = 0.01143107373108108 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057169177208885 (7.81158% change) + iteration 5: trace = 0.01057169177208894 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490408591771 (4.41627% change) + iteration 6: trace = 0.01011490408591372 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993404033396 (2.38007% change) + iteration 7: trace = 0.009876993404015133 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068607940587 (11.0124% change) + iteration 8: trace = 0.008846068607896451 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042221060056 (3.78995% change) + iteration 9: trace = 0.008517042221037384 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008326268739073096 (2.26527% change) + iteration 10: trace = 0.008326268739036802 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074915363396836 (16.2501% change) + iteration 11: trace = 0.00707491536331146 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006842447679414089 (3.34069% change) + iteration 12: trace = 0.006842447679345932 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462857372367 (2.93596% change) + iteration 13: trace = 0.006644462857291975 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808909841453 (12.4482% change) + iteration 14: trace = 0.005865808909859432 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.00569096440608213 (3.02584% change) + iteration 15: trace = 0.005690964406135154 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359509169240911 (5.99893% change) + iteration 16: trace = 0.005359509169257815 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560608209893305 (16.1067% change) + iteration 17: trace = 0.004560608209853334 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220918162126 (3.05855% change) + iteration 18: trace = 0.004423220918100116 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.00436809876742301 (1.25401% change) + iteration 19: trace = 0.004368098767370809 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725892430833046 (15.8687% change) + iteration 20: trace = 0.003725892430871452 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.00327651752727828 (12.8349% change) + iteration 21: trace = 0.003276517527282185 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890899184164 (1.80545% change) + iteration 22: trace = 0.003217890899178432 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003089917728414731 (4.05761% change) + iteration 23: trace = 0.003089917728431033 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002789089266636267 (10.234% change) + iteration 24: trace = 0.002789089266631641 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710905815916347 (2.84304% change) + iteration 25: trace = 0.002710905815890919 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218653000225 (1.36254% change) + iteration 26: trace = 0.002674218652981606 (1.36254% change) large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438971014403337 (9.2016% change) + iteration 27: trace = 0.002438971014462638 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.00203418982681894 (18.0982% change) + iteration 28: trace = 0.002034189826864542 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181583129513 (5.09195% change) + iteration 29: trace = 0.001933181583146438 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001907998976145633 (1.31119% change) + iteration 30: trace = 0.001907998976159604 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834919993043693 (3.90492% change) + iteration 31: trace = 0.001834919993063269 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001694173476495419 (7.97636% change) + iteration 32: trace = 0.001694173476510432 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001646416286550433 (2.85921% change) + iteration 33: trace = 0.001646416286560637 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.00162212353838028 (1.48646% change) + iteration 34: trace = 0.001622123538393179 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001527366074293748 (6.01732% change) + iteration 35: trace = 0.001527366074325336 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331717884162799 (13.6861% change) + iteration 36: trace = 0.00133171788420354 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255606316193439 (5.88342% change) + iteration 37: trace = 0.001255606316228162 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184805791781 (1.88292% change) + iteration 38: trace = 0.001232184805823635 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191709709360204 (3.33967% change) + iteration 39: trace = 0.001191709709386529 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.00111623543338231 (6.54039% change) + iteration 40: trace = 0.001116235433399129 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001082435949633795 (3.07454% change) + iteration 41: trace = 0.001082435949647599 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001071218450357667 (1.04172% change) + iteration 42: trace = 0.001071218450371559 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833573696028 (1.92124% change) + iteration 43: trace = 0.001050833573711885 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.000987654075200929 (6.19866% change) + iteration 44: trace = 0.0009876540752187157 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353335329052125 (5.44159% change) + iteration 45: trace = 0.0009353335329191517 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009190905772408482 (1.75181% change) + iteration 46: trace = 0.0009190905772535928 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058436032251132 (1.45178% change) + iteration 47: trace = 0.0009058436032386659 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679705371473983 (4.27024% change) + iteration 48: trace = 0.0008679705371639546 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163908944839804 (6.12453% change) + iteration 49: trace = 0.0008163908944991696 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.000798101081069695 (2.26571% change) + iteration 50: trace = 0.0007981010810829556 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.000792080942015712 (0.757164% change) + iteration 51: trace = 0.0007920809420285585 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831096983221053 (1.13907% change) + iteration 52: trace = 0.0007831096983349729 (1.13907% change) large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007615285021463531 (2.79434% change) + iteration 53: trace = 0.0007615285021586937 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452609270883194 (2.15924% change) + iteration 54: trace = 0.0007452609270992502 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399621294902495 (0.713536% change) + iteration 55: trace = 0.0007399621295006832 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354451060370818 (0.612309% change) + iteration 56: trace = 0.0007354451060474361 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218268493208867 (1.86901% change) + iteration 57: trace = 0.0007218268493318061 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978564988970681 (3.37686% change) + iteration 58: trace = 0.0006978564989097587 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862159288384622 (1.68208% change) + iteration 59: trace = 0.0006862159288520401 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814087151783378 (0.703002% change) + iteration 60: trace = 0.0006814087151919372 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006741507190322297 (1.07085% change) + iteration 61: trace = 0.0006741507190451401 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.000659999593990964 (2.12137% change) + iteration 62: trace = 0.0006599995940020362 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513439268060546 (1.32012% change) + iteration 63: trace = 0.0006513439268160724 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488237794177938 (0.387665% change) + iteration 64: trace = 0.0006488237794276031 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006469461201474936 (0.289814% change) + iteration 65: trace = 0.0006469461201572879 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416681505262758 (0.81917% change) + iteration 66: trace = 0.0006416681505362096 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315484776250485 (1.58962% change) + iteration 67: trace = 0.0006315484776349438 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260136834478266 (0.880242% change) + iteration 68: trace = 0.0006260136834575379 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006237063575923773 (0.369255% change) + iteration 69: trace = 0.0006237063576020632 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229823626952816 (0.116147% change) + iteration 70: trace = 0.0006229823627049681 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006191863133616069 (0.611197% change) + iteration 71: trace = 0.0006191863133713059 (0.611197% change) large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006083344730580587 (1.76809% change) + iteration 72: trace = 0.0006083344730560348 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039819543628497 (0.71805% change) + iteration 73: trace = 0.0006039819543703536 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005953481798910976 (1.43977% change) + iteration 74: trace = 0.0005953481798126799 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790998596877415 (2.76697% change) + iteration 75: trace = 0.0005790998596931895 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005636615393331692 (2.70193% change) + iteration 76: trace = 0.0005636615393384122 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632767884665681 (0.0682825% change) + iteration 77: trace = 0.0005632767884742088 (0.0682825% change) large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624159234190719 (0.152948% change) + iteration 78: trace = 0.0005624159234211975 (0.152948% change) large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005573063060359069 (0.912658% change) + iteration 79: trace = 0.0005573063060419916 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534008786385157 (0.703233% change) + iteration 80: trace = 0.0005534008786441685 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005527445946466324 (0.118661% change) + iteration 81: trace = 0.0005527445946543162 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005523222163898547 (0.0764439% change) + iteration 82: trace = 0.0005523222163979377 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515161191466685 (0.146053% change) + iteration 83: trace = 0.0005515161191542267 (0.146053% change) large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490276985879651 (0.452217% change) + iteration 84: trace = 0.0005490276985936896 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.000548697623110483 (0.0601381% change) + iteration 85: trace = 0.0005486976231178065 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005485471396821204 (0.0274293% change) + iteration 86: trace = 0.000548547139690023 (0.0274293% change) large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005479727715095822 (0.104762% change) + iteration 87: trace = 0.0005479727715169625 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475046960192314 (0.085456% change) + iteration 88: trace = 0.0005475046960250568 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473526468567757 (0.0277752% change) + iteration 89: trace = 0.0005473526468642252 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472800290293612 (0.013268% change) + iteration 90: trace = 0.0005472800290374552 (0.013268% change) large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005462881158297369 (0.181409% change) + iteration 91: trace = 0.0005462881158373021 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461207310050715 (0.0306451% change) + iteration 92: trace = 0.0005461207310099491 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.000545850569783267 (0.0494814% change) + iteration 93: trace = 0.000545850569790862 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457798750513594 (0.0129521% change) + iteration 94: trace = 0.0005457798750599606 (0.0129521% change) large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005452882561203112 (0.090117% change) + iteration 95: trace = 0.0005452882561277402 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451436124974445 (0.0265296% change) + iteration 96: trace = 0.0005451436125004581 (0.0265296% change) large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005446353772469695 (0.0932731% change) + iteration 97: trace = 0.000544635377254499 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005446247544056486 (0.00195047% change) + iteration 98: trace = 0.0005446247544131938 (0.00195047% change) large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005441711389092806 (0.0833242% change) + iteration 99: trace = 0.0005441711389165505 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005441562712456721 (0.0027322% change) + iteration 100: trace = 0.0005441562712526624 (0.0027322% change) large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440282539033368 (0.0235286% change) + iteration 101: trace = 0.0005440282539108269 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005440227592140726 (0.00101001% change) + iteration 102: trace = 0.0005440227592215187 (0.00101001% change) large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005439114907695426 (0.020455% change) + iteration 103: trace = 0.000543911490776917 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.000543905244202147 (0.00114846% change) + iteration 104: trace = 0.0005439052442093183 (0.00114846% change) large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438406201617806 (0.0118822% change) + iteration 105: trace = 0.0005438406201691981 (0.0118822% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438370057943893 (0.000664603% change) + iteration 106: trace = 0.0005438370058018202 (0.000664603% change) large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0005437529695511694 (0.0154537% change) + iteration 107: trace = 0.0005437529695585424 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437511838110207 (0.000328411% change) + iteration 108: trace = 0.0005437511838183545 (0.000328411% change) large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005436886018522329 (0.01151% change) + iteration 109: trace = 0.0005436886018597631 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005436852056529515 (0.000624661% change) + iteration 110: trace = 0.0005436852056603425 (0.000624661% change) large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005436315751854617 (0.00986474% change) + iteration 111: trace = 0.000543631575192658 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436284957788854 (0.000566453% change) + iteration 112: trace = 0.0005436284957862889 (0.000566453% change) large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005436169070668722 (0.00213176% change) + iteration 113: trace = 0.0005436169070743091 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.000543615919996248 (0.000181575% change) + iteration 114: trace = 0.0005436159200036327 (0.000181575% change) large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436003612492462 (0.00286213% change) + iteration 115: trace = 0.0005436003612565019 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435990227215039 (0.000246234% change) + iteration 116: trace = 0.0005435990227288805 (0.000246234% change) large trace change predicted (0.000702071%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435952063180369 (0.000702065% change) + iteration 117: trace = 0.0005435952063255064 (0.000702065% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435933071898066 (0.000349365% change) - large trace change predicted (0.000866676%) + iteration 118: trace = 0.0005435933071971904 (0.000349365% change) + large trace change predicted (0.000866677%) linmin: converged after 2 iterations. - iteration 119: trace = 0.00054358859601461 (0.000866677% change) + iteration 119: trace = 0.000543588596021889 (0.000866677% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005435874256609328 (0.000215302% change) + iteration 120: trace = 0.000543587425668311 (0.000215302% change) large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005435826997748046 (0.000869392% change) + iteration 121: trace = 0.0005435826997823042 (0.000869392% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435806840818036 (0.000370817% change) + iteration 122: trace = 0.0005435806840891893 (0.000370817% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005435794453798377 (0.000227878% change) + iteration 123: trace = 0.0005435794453871397 (0.000227878% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435780840383554 (0.000250441% change) + iteration 124: trace = 0.0005435780840457415 (0.000250441% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005435754863130363 (0.000477895% change) + iteration 125: trace = 0.0005435754863204967 (0.000477895% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005435742829705516 (0.000221376% change) + iteration 126: trace = 0.0005435742829779346 (0.000221376% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435740401718096 (4.46671e-05% change) + iteration 127: trace = 0.0005435740401791636 (4.46671e-05% change) large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005435728593041579 (0.000217242% change) + iteration 128: trace = 0.0005435728593115377 (0.000217242% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435727903393508 (1.26873e-05% change) + iteration 129: trace = 0.0005435727903467334 (1.26873e-05% change) large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005435721077005028 (0.000125584% change) + iteration 130: trace = 0.0005435721077078836 (0.000125584% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435720964873088 (2.06287e-06% change) + iteration 131: trace = 0.0005435720964946919 (2.06287e-06% change) large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435719898450592 (1.96188e-05% change) + iteration 132: trace = 0.0005435719898524396 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435719753561549 (2.6655e-06% change) + iteration 133: trace = 0.0005435719753635353 (2.6655e-06% change) large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435717431473075 (4.27191e-05% change) + iteration 134: trace = 0.0005435717431546864 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005435717316679715 (2.11183e-06% change) + iteration 135: trace = 0.0005435717316753489 (2.11183e-06% change) large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005435716196410212 (2.06094e-05% change) + iteration 136: trace = 0.0005435716196483994 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435716101946184 (1.73784e-06% change) + iteration 137: trace = 0.0005435716102019987 (1.73784e-06% change) large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435714959679594 (2.10141e-05% change) + iteration 138: trace = 0.0005435714959753419 (2.10141e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435714921580013 (7.00912e-07% change) + iteration 139: trace = 0.0005435714921653785 (7.00913e-07% change) Finished solving for bands 1 to 1 after 139 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.314159 -elapsed time for k point: 1.1609179973602295 -total elapsed time for run: 1.174536943435669 +elapsed time for k point: 5.774415493011475 +total elapsed time for run: 5.828240394592285 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -71260,342 +71279,342 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.013791799545288086 +elapsed time for initialization: 0.056845903396606445 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.01396277298193044 (199.998% change) + iteration 1: trace = 0.01396277298196031 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327673301533037 (5.0371% change) + iteration 2: trace = 0.01327673301526952 (5.0371% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.0131340065823002 (1.08082% change) + iteration 3: trace = 0.01313400658270512 (1.08082% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01142972906174647 (13.8764% change) + iteration 4: trace = 0.01142972906089904 (13.8764% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057309468615556 (7.78659% change) + iteration 5: trace = 0.01057309468687932 (7.78659% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01012016037275556 (4.3776% change) + iteration 6: trace = 0.01012016037562604 (4.3776% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009881894697410781 (2.38241% change) + iteration 7: trace = 0.00988189470015354 (2.38241% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008856077201693171 (10.9491% change) + iteration 8: trace = 0.008856077207293008 (10.9491% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008528897105585187 (3.76394% change) + iteration 9: trace = 0.008528897112091316 (3.76394% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008344493537139449 (2.18573% change) + iteration 10: trace = 0.008344493547064824 (2.18573% change) large trace change predicted (6.06381%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007099225557790662 (16.1265% change) + iteration 11: trace = 0.007099225571348929 (16.1265% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006865992360834375 (3.3402% change) + iteration 12: trace = 0.006865992373916016 (3.3402% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006670707148711022 (2.88527% change) + iteration 13: trace = 0.006670707163359137 (2.88527% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005899156585908601 (12.2762% change) + iteration 14: trace = 0.005899156603844815 (12.2762% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005725769803554808 (2.98302% change) + iteration 15: trace = 0.005725769822090341 (2.98302% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005394233022473838 (5.96289% change) + iteration 16: trace = 0.005394233041198144 (5.96289% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004591812072306974 (16.0708% change) + iteration 17: trace = 0.004591812089426319 (16.0708% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004453132493966217 (3.06646% change) + iteration 18: trace = 0.004453132510518065 (3.06646% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004398441223102513 (1.23574% change) + iteration 19: trace = 0.00439844123983224 (1.23574% change) large trace change predicted (8.74475%) linmin: converged after 6 iterations. - iteration 20: trace = 0.00375749804619481 (15.7172% change) + iteration 20: trace = 0.003757498063057178 (15.7172% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003307049608431147 (12.7524% change) + iteration 21: trace = 0.00330704962497418 (12.7524% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003248169178898424 (1.79644% change) + iteration 22: trace = 0.003248169195365587 (1.79644% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003119780792087666 (4.03233% change) + iteration 23: trace = 0.003119780808145288 (4.03233% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002818482749328674 (10.1477% change) + iteration 24: trace = 0.002818482765282546 (10.1477% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002740289448139258 (2.81333% change) + iteration 25: trace = 0.002740289464262866 (2.81333% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002703514620462402 (1.35107% change) + iteration 26: trace = 0.002703514636492719 (1.35107% change) large trace change predicted (6.74778%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002467359171340254 (9.13406% change) + iteration 27: trace = 0.002467359186283343 (9.13406% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.00206225991818911 (17.8867% change) + iteration 28: trace = 0.002062259933119868 (17.8867% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001961187565261313 (5.02417% change) + iteration 29: trace = 0.001961187580392719 (5.02417% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001935785434790516 (1.30369% change) + iteration 30: trace = 0.001935785449801616 (1.30369% change) large trace change predicted (3.47972%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001861930131884017 (3.88946% change) + iteration 31: trace = 0.001861930146339076 (3.88946% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001721746440539104 (7.82346% change) + iteration 32: trace = 0.001721746455463286 (7.82346% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001674547840472606 (2.77942% change) + iteration 33: trace = 0.001674547855835646 (2.77942% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001650063387730005 (1.47292% change) + iteration 34: trace = 0.001650063402957579 (1.47292% change) large trace change predicted (5.17495%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001553854509801499 (6.0057% change) + iteration 35: trace = 0.001553854523947556 (6.0057% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001358699721755437 (13.4009% change) + iteration 36: trace = 0.001358699736245246 (13.4009% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001283533360390276 (5.68961% change) + iteration 37: trace = 0.001283533375593248 (5.68961% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001259889725910674 (1.8592% change) + iteration 38: trace = 0.001259889740991772 (1.8592% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001218118502169543 (3.37135% change) + iteration 39: trace = 0.001218118516413135 (3.37135% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001141570245456244 (6.488% change) + iteration 40: trace = 0.001141570259086005 (6.488% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001107914306451573 (2.99232% change) + iteration 41: trace = 0.001107914320236318 (2.99232% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001096696598318582 (1.01766% change) + iteration 42: trace = 0.001096696612114239 (1.01766% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001076085099834844 (1.89725% change) + iteration 43: trace = 0.001076085113472459 (1.89725% change) large trace change predicted (5.44733%) linmin: converged after 4 iterations. - iteration 44: trace = 0.001012315847811798 (6.10699% change) + iteration 44: trace = 0.001012315861074462 (6.10699% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009596843690857711 (5.33788% change) + iteration 45: trace = 0.000959684382235147 (5.33788% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009433542238913189 (1.71622% change) + iteration 46: trace = 0.000943354237015166 (1.71622% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009300901104504688 (1.41601% change) + iteration 47: trace = 0.0009300901235595421 (1.41601% change) large trace change predicted (3.90141%) linmin: converged after 3 iterations. - iteration 48: trace = 0.00089222882172979 (4.15529% change) + iteration 48: trace = 0.0008922288348162437 (4.15529% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008402236657553657 (6.00365% change) + iteration 49: trace = 0.0008402236786248237 (6.00365% change) linmin: converged after 3 iterations. - iteration 50: trace = 0.0008215818401916776 (2.24356% change) + iteration 50: trace = 0.0008215818528832003 (2.24356% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0008154335263502658 (0.751161% change) + iteration 51: trace = 0.0008154335389685196 (0.751161% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0008063589903628583 (1.11907% change) + iteration 52: trace = 0.0008063590029084615 (1.11907% change) large trace change predicted (2.62064%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007846792731413529 (2.72523% change) + iteration 53: trace = 0.000784679285628749 (2.72523% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.000768317837295277 (2.10708% change) + iteration 54: trace = 0.0007683178497659083 (2.10708% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007629615120579575 (0.699588% change) + iteration 55: trace = 0.0007629615245081469 (0.699588% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007583989589652365 (0.599799% change) + iteration 56: trace = 0.0007583989713872566 (0.599799% change) large trace change predicted (1.77635%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007447092724235094 (1.82152% change) + iteration 57: trace = 0.0007447092847867087 (1.82152% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0007205764025318598 (3.29395% change) + iteration 58: trace = 0.0007205764148131018 (3.29395% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0007087748269204777 (1.65132% change) + iteration 59: trace = 0.0007087748391318638 (1.65132% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0007038858072162644 (0.692172% change) + iteration 60: trace = 0.0007038858193829798 (0.692172% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006965316746020617 (1.05028% change) + iteration 61: trace = 0.0006965316867013873 (1.05028% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006821310514575978 (2.08907% change) + iteration 62: trace = 0.000682131063403791 (2.08907% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006732272384762677 (1.31387% change) + iteration 63: trace = 0.000673227250291219 (1.31387% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006706397158021367 (0.385086% change) + iteration 64: trace = 0.0006706397275826058 (0.385086% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006687664837587572 (0.279711% change) + iteration 65: trace = 0.000668766495541807 (0.279711% change) large trace change predicted (0.773811%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006635582507514787 (0.781826% change) + iteration 66: trace = 0.0006635582625713897 (0.781826% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006532764406302264 (1.56159% change) + iteration 67: trace = 0.0006532764523630681 (1.56159% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006474716240992867 (0.892535% change) + iteration 68: trace = 0.0006474716356827301 (0.892535% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006450938464760763 (0.367916% change) + iteration 69: trace = 0.0006450938580197538 (0.367916% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006443641242639965 (0.113183% change) + iteration 70: trace = 0.0006443641358044016 (0.113183% change) large trace change predicted (0.596167%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006405250656691629 (0.59757% change) + iteration 71: trace = 0.000640525077187094 (0.59757% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006341861310018571 (0.994568% change) + iteration 72: trace = 0.0006341861459371877 (0.994567% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006251090508931411 (1.44161% change) + iteration 73: trace = 0.0006251090623055692 (1.44161% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0006222593592231807 (0.456913% change) + iteration 74: trace = 0.0006222593712666321 (0.456912% change) large trace change predicted (3.61349%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005998530361937158 (3.66682% change) + iteration 75: trace = 0.000599853047422651 (3.66682% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005843776608078627 (2.61357% change) + iteration 76: trace = 0.0005843776721892269 (2.61357% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005836056777493907 (0.132191% change) + iteration 77: trace = 0.0005836056887256307 (0.132191% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005831765035536832 (0.0735654% change) + iteration 78: trace = 0.0005831765145365822 (0.0735654% change) large trace change predicted (0.940528%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005777134877799168 (0.941177% change) + iteration 79: trace = 0.0005777134988161396 (0.941177% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005735210724651654 (0.728334% change) + iteration 80: trace = 0.0005735210833033399 (0.728334% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.000572950170249479 (0.0995929% change) + iteration 81: trace = 0.0005729501811560183 (0.0995929% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005724824548323525 (0.0816662% change) + iteration 82: trace = 0.0005724824656890279 (0.0816662% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005716748702563557 (0.141167% change) + iteration 83: trace = 0.0005716748811385896 (0.141167% change) large trace change predicted (0.473833%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005689973259428325 (0.469468% change) + iteration 84: trace = 0.0005689973367348973 (0.469468% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005688164250848475 (0.031798% change) + iteration 85: trace = 0.0005688164359378014 (0.031798% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005685240979241484 (0.0514054% change) + iteration 86: trace = 0.0005685241086948509 (0.0514054% change) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005680601598486073 (0.0816373% change) + iteration 87: trace = 0.0005680601706818471 (0.0816372% change) linmin: converged after 4 iterations. - iteration 88: trace = 0.0005674452518002897 (0.108306% change) + iteration 88: trace = 0.0005674452625847519 (0.108306% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005673892407550663 (0.00987123% change) - large trace change predicted (0.046611%) + iteration 89: trace = 0.0005673892515685824 (0.00987122% change) + large trace change predicted (0.0466111%) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005671245000603766 (0.0466703% change) + iteration 90: trace = 0.0005671245107265056 (0.0466704% change) large trace change predicted (0.149567%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005662735233497347 (0.150164% change) + iteration 91: trace = 0.0005662735341356239 (0.150164% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.0005659201234487485 (0.0624275% change) + iteration 92: trace = 0.0005659201341644 (0.0624275% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005658242095445518 (0.0169497% change) - large trace change predicted (0.0719273%) + iteration 93: trace = 0.0005658242203232565 (0.0169497% change) + large trace change predicted (0.0719274%) linmin: converged after 3 iterations. - iteration 94: trace = 0.0005654172619089741 (0.0719471% change) + iteration 94: trace = 0.0005654172724862558 (0.0719471% change) linmin: converged after 2 iterations. - iteration 95: trace = 0.0005652372569088804 (0.0318408% change) + iteration 95: trace = 0.0005652372676748471 (0.0318408% change) large trace change predicted (0.0910646%) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005647224524696528 (0.0911191% change) + iteration 96: trace = 0.0005647224630764961 (0.0911191% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005645479760857395 (0.0309007% change) + iteration 97: trace = 0.0005645479868322593 (0.0309007% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005643908474158557 (0.0278365% change) + iteration 98: trace = 0.0005643908579165657 (0.0278366% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.0005641061311855421 (0.0504594% change) + iteration 99: trace = 0.0005641061419382308 (0.0504593% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005639955064155911 (0.0196126% change) + iteration 100: trace = 0.0005639955171002747 (0.0196126% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005639228512580232 (0.0128831% change) + iteration 101: trace = 0.0005639228619948146 (0.012883% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005638118778751996 (0.0196808% change) + iteration 102: trace = 0.0005638118885827305 (0.0196808% change) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005638049865089762 (0.00122229% change) + iteration 103: trace = 0.0005638049972376717 (0.00122228% change) large trace change predicted (0.0112905%) linmin: converged after 3 iterations. - iteration 104: trace = 0.0005637413373947629 (0.0112898% change) + iteration 104: trace = 0.0005637413480909509 (0.0112899% change) linmin: converged after 2 iterations. - iteration 105: trace = 0.0005637272003570407 (0.00250775% change) + iteration 105: trace = 0.0005637272110879312 (0.00250774% change) large trace change predicted (0.0167509%) linmin: converged after 3 iterations. - iteration 106: trace = 0.0005636328701905146 (0.0167347% change) + iteration 106: trace = 0.0005636328809173329 (0.0167347% change) linmin: converged after 2 iterations. - iteration 107: trace = 0.0005636302031810029 (0.000473183% change) + iteration 107: trace = 0.0005636302139017894 (0.000473184% change) large trace change predicted (0.011255%) linmin: converged after 3 iterations. - iteration 108: trace = 0.0005635667907629519 (0.0112513% change) + iteration 108: trace = 0.0005635668014342314 (0.0112514% change) linmin: converged after 2 iterations. - iteration 109: trace = 0.0005635621975576329 (0.000815027% change) + iteration 109: trace = 0.0005635622082828341 (0.000815018% change) large trace change predicted (0.0100084%) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005635057562367899 (0.0100156% change) + iteration 110: trace = 0.0005635057669609862 (0.0100156% change) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005635037657161913 (0.000353239% change) + iteration 111: trace = 0.0005635037764395068 (0.00035324% change) large trace change predicted (0.0026277%) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005634889554967986 (0.00262827% change) + iteration 112: trace = 0.0005634889662202358 (0.00262827% change) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005634882500207041 (0.000125198% change) - large trace change predicted (0.00291265%) + iteration 113: trace = 0.0005634882607326908 (0.0001252% change) + large trace change predicted (0.00291264%) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005634718368606323 (0.00291282% change) + iteration 114: trace = 0.0005634718475843487 (0.00291282% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005634714629588591 (6.63568e-05% change) + iteration 115: trace = 0.0005634714736823217 (6.63568e-05% change) large trace change predicted (0.000998649%) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005634658359835452 (0.000998631% change) + iteration 116: trace = 0.0005634658467070847 (0.000998631% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005634622611012143 (0.000634447% change) + iteration 117: trace = 0.0005634622717781715 (0.000634456% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005634592206841031 (0.000539597% change) + iteration 118: trace = 0.0005634592314072815 (0.000539589% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005634586717534609 (9.74216e-05% change) - large trace change predicted (0.00131779%) + iteration 119: trace = 0.0005634586824729545 (9.74222e-05% change) + large trace change predicted (0.00131778%) linmin: converged after 2 iterations. - iteration 120: trace = 0.000563451246499804 (0.00131781% change) + iteration 120: trace = 0.0005634512572225861 (0.00131781% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005634495308804212 (0.000304485% change) + iteration 121: trace = 0.0005634495415996299 (0.000304485% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005634488859421463 (0.000114463% change) - large trace change predicted (0.000368047%) + iteration 122: trace = 0.0005634488966648234 (0.000114462% change) + large trace change predicted (0.000368054%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005634468122471659 (0.000368037% change) + iteration 123: trace = 0.0005634468229277085 (0.000368044% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005634442896276727 (0.000447713% change) + iteration 124: trace = 0.0005634443003502043 (0.000447706% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005634433217870025 (0.000171772% change) + iteration 125: trace = 0.0005634433325083359 (0.000171773% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005634428100498415 (9.08232e-05% change) + iteration 126: trace = 0.0005634428207723466 (9.0823e-05% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.000563442286896471 (9.28495e-05% change) + iteration 127: trace = 0.0005634422976099442 (9.28511e-05% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005634419936475005 (5.2046e-05% change) + iteration 128: trace = 0.0005634420043699671 (5.20444e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005634418360346279 (2.79732e-05% change) + iteration 129: trace = 0.0005634418467569304 (2.79733e-05% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005634417906624986 (8.05267e-06% change) + iteration 130: trace = 0.0005634418013849211 (8.05265e-06% change) large trace change predicted (3.45757e-05%) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005634415958488791 (3.45756e-05% change) + iteration 131: trace = 0.0005634416065711369 (3.45757e-05% change) linmin: converged after 1 iterations. - iteration 132: trace = 0.0005634415811014236 (2.61739e-06% change) + iteration 132: trace = 0.0005634415918236819 (2.61739e-06% change) large trace change predicted (2.99597e-05%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005634414122970389 (2.99595e-05% change) + iteration 133: trace = 0.0005634414230192412 (2.99595e-05% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005634413950827437 (3.05521e-06% change) + iteration 134: trace = 0.0005634414058051536 (3.05517e-06% change) large trace change predicted (2.45802e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005634412565880829 (2.45801e-05% change) + iteration 135: trace = 0.0005634412673104865 (2.45801e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005634412488816005 (1.36775e-06% change) - large trace change predicted (3.3994e-05%) + iteration 136: trace = 0.0005634412596039256 (1.36777e-06% change) + large trace change predicted (3.39941e-05%) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005634410573433432 (3.39944e-05% change) + iteration 137: trace = 0.0005634410680651487 (3.39945e-05% change) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005634410448110749 (2.22424e-06% change) + iteration 138: trace = 0.0005634410555334601 (2.22413e-06% change) large trace change predicted (8.09133e-06%) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005634409992211973 (8.09133e-06% change) + iteration 139: trace = 0.0005634410099435853 (8.09133e-06% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 140: trace = 0.0005634409924951389 (1.19375e-06% change) - large trace change predicted (4.46351e-06%) + iteration 140: trace = 0.000563441003217511 (1.19375e-06% change) + large trace change predicted (4.4635e-06%) linmin: converged after 2 iterations. - iteration 141: trace = 0.0005634409673459414 (4.4635e-06% change) + iteration 141: trace = 0.0005634409780683253 (4.4635e-06% change) linmin: converged after 2 iterations. - iteration 142: trace = 0.000563440954752899 (2.23502e-06% change) - large trace change predicted (1.00798e-05%) + iteration 142: trace = 0.0005634409654746167 (2.23514e-06% change) + large trace change predicted (1.00797e-05%) linmin: converged after 2 iterations. - iteration 143: trace = 0.0005634408979593727 (1.00798e-05% change) + iteration 143: trace = 0.0005634409086817542 (1.00796e-05% change) linmin: converged after 2 iterations. - iteration 144: trace = 0.0005634408714991074 (4.69619e-06% change) + iteration 144: trace = 0.0005634408822215101 (4.69619e-06% change) linmin: converged after 2 iterations. - iteration 145: trace = 0.0005634408687754137 (4.83404e-07% change) + iteration 145: trace = 0.0005634408794977981 (4.83407e-07% change) Finished solving for bands 1 to 1 after 145 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.313486 -elapsed time for k point: 1.1629788875579834 -total elapsed time for run: 1.1769120693206787 +elapsed time for k point: 6.034660816192627 +total elapsed time for run: 6.091681718826294 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -71675,332 +71694,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.013400554656982422 +elapsed time for initialization: 0.053855180740356445 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.0139627177779028 (199.998% change) + iteration 1: trace = 0.01396271777790279 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684378988494 (5.03587% change) + iteration 2: trace = 0.01327684378988493 (5.03587% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313325505801604 (1.08738% change) + iteration 3: trace = 0.01313325505801896 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143107373144277 (13.859% change) + iteration 4: trace = 0.01143107373087056 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057169177223048 (7.81158% change) + iteration 5: trace = 0.0105716917720197 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490408587956 (4.41627% change) + iteration 6: trace = 0.01011490408595862 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993403827727 (2.38007% change) + iteration 7: trace = 0.009876993404167896 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068607452543 (11.0124% change) + iteration 8: trace = 0.008846068608249009 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042220838404 (3.78995% change) + iteration 9: trace = 0.008517042221226631 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.00832626873861899 (2.26527% change) + iteration 10: trace = 0.008326268739399675 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074915362555521 (16.2501% change) + iteration 11: trace = 0.007074915363949338 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006842447678772904 (3.34069% change) + iteration 12: trace = 0.006842447679850567 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462856663876 (2.93596% change) + iteration 13: trace = 0.006644462857852558 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808909928048 (12.4482% change) + iteration 14: trace = 0.005865808909947778 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690964406428773 (3.02584% change) + iteration 15: trace = 0.005690964406063527 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359509169359012 (5.99893% change) + iteration 16: trace = 0.005359509169335739 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560608209572242 (16.1067% change) + iteration 17: trace = 0.004560608210191721 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220917649123 (3.05855% change) + iteration 18: trace = 0.004423220918551189 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004368098766993594 (1.25401% change) + iteration 19: trace = 0.004368098767771778 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725892431179084 (15.8687% change) + iteration 20: trace = 0.003725892430793943 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003276517527330652 (12.8349% change) + iteration 21: trace = 0.003276517527378307 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890899153946 (1.80545% change) + iteration 22: trace = 0.003217890899324664 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003089917728573023 (4.05761% change) + iteration 23: trace = 0.003089917728461154 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002789089266622837 (10.234% change) + iteration 24: trace = 0.002789089266770034 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710905815715941 (2.84304% change) + iteration 25: trace = 0.00271090581614276 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218652860022 (1.36254% change) + iteration 26: trace = 0.002674218653196001 (1.36254% change) large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438971014983271 (9.2016% change) + iteration 27: trace = 0.002438971014238784 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002034189827240201 (18.0982% change) + iteration 28: trace = 0.002034189826722568 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181583259006 (5.09195% change) + iteration 29: trace = 0.001933181583173824 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001907998976254398 (1.31119% change) + iteration 30: trace = 0.001907998976199941 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834919993259559 (3.90492% change) + iteration 31: trace = 0.001834919993046496 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001694173476638622 (7.97636% change) + iteration 32: trace = 0.001694173476539198 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.00164641628660496 (2.85921% change) + iteration 33: trace = 0.001646416286639807 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001622123538462435 (1.48646% change) + iteration 34: trace = 0.001622123538454886 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001527366074622875 (6.01732% change) + iteration 35: trace = 0.0015273660742384 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331717884523096 (13.6861% change) + iteration 36: trace = 0.001331717884091911 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255606316411443 (5.88342% change) + iteration 37: trace = 0.001255606316197076 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184805986955 (1.88292% change) + iteration 38: trace = 0.001232184805805843 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.0011917097095799 (3.33967% change) + iteration 39: trace = 0.001191709709356282 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001116235433554249 (6.54039% change) + iteration 40: trace = 0.001116235433397763 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.00108243594973899 (3.07454% change) + iteration 41: trace = 0.001082435949683927 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.00107121845045674 (1.04172% change) + iteration 42: trace = 0.001071218450411151 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833573834345 (1.92124% change) + iteration 43: trace = 0.001050833573729051 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009876540753936851 (6.19866% change) + iteration 44: trace = 0.0009876540752039222 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353335330215574 (5.44159% change) + iteration 45: trace = 0.0009353335329453021 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.000919090577329504 (1.75181% change) + iteration 46: trace = 0.0009190905772947226 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058436033286145 (1.45178% change) + iteration 47: trace = 0.0009058436032717036 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679705373148768 (4.27024% change) + iteration 48: trace = 0.0008679705371620204 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163908946244975 (6.12453% change) + iteration 49: trace = 0.0008163908945098342 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0007981010811704082 (2.26571% change) + iteration 50: trace = 0.0007981010811138573 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0007920809421113702 (0.757164% change) + iteration 51: trace = 0.0007920809420618214 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831096984309267 (1.13907% change) + iteration 52: trace = 0.0007831096983610429 (1.13907% change) large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007615285022641504 (2.79434% change) + iteration 53: trace = 0.0007615285021806699 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452609271744184 (2.15924% change) + iteration 54: trace = 0.0007452609271391329 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399621295651155 (0.713536% change) + iteration 55: trace = 0.0007399621295468081 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354451061155918 (0.612309% change) + iteration 56: trace = 0.0007354451060916182 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218268494247323 (1.86901% change) + iteration 57: trace = 0.0007218268493620257 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978564990052765 (3.37686% change) + iteration 58: trace = 0.0006978564989355831 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862159289306486 (1.68208% change) + iteration 59: trace = 0.0006862159288848806 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814087152688499 (0.703002% change) + iteration 60: trace = 0.0006814087152252336 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006741507191320719 (1.07085% change) + iteration 61: trace = 0.000674150719073446 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006599995940900468 (2.12137% change) + iteration 62: trace = 0.0006599995940308902 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513439268854088 (1.32012% change) + iteration 63: trace = 0.0006513439268552154 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488237794914478 (0.387665% change) + iteration 64: trace = 0.0006488237794697233 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006469461202225589 (0.289814% change) + iteration 65: trace = 0.0006469461201987571 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416681506114926 (0.81917% change) + iteration 66: trace = 0.0006416681505726042 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315484777095407 (1.58962% change) + iteration 67: trace = 0.0006315484776710645 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260136835207942 (0.880242% change) + iteration 68: trace = 0.0006260136834987559 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006237063576633713 (0.369255% change) + iteration 69: trace = 0.0006237063576440872 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229823627665605 (0.116147% change) + iteration 70: trace = 0.0006229823627468336 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006191863134326038 (0.611197% change) + iteration 71: trace = 0.0006191863134131451 (0.611197% change) large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006083344730289698 (1.76809% change) + iteration 72: trace = 0.0006083344731421098 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039819544199722 (0.71805% change) + iteration 73: trace = 0.0006039819544211147 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.000595348179189886 (1.43977% change) + iteration 74: trace = 0.0005953481801856599 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790998597295305 (2.76697% change) + iteration 75: trace = 0.0005790998597530178 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005636615393726269 (2.70193% change) + iteration 76: trace = 0.0005636615393937976 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632767885226191 (0.0682825% change) + iteration 77: trace = 0.0005632767885222335 (0.0682825% change) large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624159234280986 (0.152949% change) + iteration 78: trace = 0.0005624159234887405 (0.152948% change) large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.000557306306080149 (0.912658% change) + iteration 79: trace = 0.0005573063060985239 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534008786782638 (0.703233% change) + iteration 80: trace = 0.0005534008786990929 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005527445947025942 (0.118661% change) + iteration 81: trace = 0.0005527445947014258 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005523222164461232 (0.0764439% change) + iteration 82: trace = 0.000552322216445164 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515161192021391 (0.146053% change) + iteration 83: trace = 0.0005515161192019065 (0.146053% change) large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490276986329888 (0.452217% change) + iteration 84: trace = 0.0005490276986459375 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005486976231640826 (0.0601381% change) + iteration 85: trace = 0.0005486976231660303 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005485471397404792 (0.0274293% change) + iteration 86: trace = 0.0005485471397362772 (0.0274293% change) large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005479727715634857 (0.104762% change) + iteration 87: trace = 0.0005479727715647271 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475046960650282 (0.085456% change) + iteration 88: trace = 0.0005475046960766316 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473526469117775 (0.0277752% change) + iteration 89: trace = 0.0005473526469117029 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472800290895339 (0.013268% change) + iteration 90: trace = 0.0005472800290826607 (0.013268% change) large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005462881158850799 (0.181409% change) + iteration 91: trace = 0.0005462881158843215 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461207310450219 (0.0306451% change) + iteration 92: trace = 0.0005461207310638469 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005458505698385225 (0.0494814% change) + iteration 93: trace = 0.0005458505698378529 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457798751148077 (0.0129521% change) + iteration 94: trace = 0.0005457798751033381 (0.0129521% change) large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.000545288256175199 (0.090117% change) + iteration 95: trace = 0.000545288256175002 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451436125263715 (0.0265296% change) + iteration 96: trace = 0.0005451436125592623 (0.0265296% change) large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005446353773024997 (0.0932731% change) + iteration 97: trace = 0.0005446353773013098 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.000544624754461276 (0.00195047% change) + iteration 98: trace = 0.0005446247544599609 (0.00195047% change) large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005441711389623531 (0.0833242% change) + iteration 99: trace = 0.0005441711389643854 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005441562712972161 (0.0027322% change) + iteration 100: trace = 0.0005441562713011943 (0.0027322% change) large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440282539585996 (0.0235286% change) + iteration 101: trace = 0.0005440282539577455 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.000544022759268954 (0.00101001% change) + iteration 102: trace = 0.0005440227592686041 (0.00101001% change) large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005439114908238331 (0.020455% change) + iteration 103: trace = 0.0005439114908242292 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005439052442552366 (0.00114846% change) + iteration 104: trace = 0.0005439052442571621 (0.00114846% change) large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438406202165299 (0.0118822% change) + iteration 105: trace = 0.0005438406202163108 (0.0118822% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438370058492408 (0.000664603% change) + iteration 106: trace = 0.0005438370058488941 (0.000664603% change) large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0005437529696057079 (0.0154537% change) + iteration 107: trace = 0.000543752969605734 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437511838653024 (0.000328411% change) + iteration 108: trace = 0.0005437511838656576 (0.000328411% change) large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005436886019079867 (0.01151% change) + iteration 109: trace = 0.0005436886019064124 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.000543685205707564 (0.000624661% change) + iteration 110: trace = 0.0005436852057075105 (0.000624661% change) large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005436315752387429 (0.00986474% change) + iteration 111: trace = 0.0005436315752403894 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436284958334151 (0.000566452% change) + iteration 112: trace = 0.0005436284958334678 (0.000566453% change) large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.000543616907121843 (0.00213176% change) + iteration 113: trace = 0.0005436169071213004 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005436159200508196 (0.000181575% change) + iteration 114: trace = 0.0005436159200508085 (0.000181575% change) large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436003613030362 (0.00286213% change) + iteration 115: trace = 0.0005436003613040285 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435990227760433 (0.000246234% change) - large trace change predicted (0.00070207%) + iteration 116: trace = 0.0005435990227760772 (0.000246234% change) + large trace change predicted (0.000702071%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435952063733386 (0.000702065% change) + iteration 117: trace = 0.0005435952063723431 (0.000702065% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435933072443479 (0.000349365% change) - large trace change predicted (0.000866677%) + iteration 118: trace = 0.0005435933072443747 (0.000349365% change) + large trace change predicted (0.000866676%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005435885960685232 (0.000866677% change) + iteration 119: trace = 0.0005435885960693559 (0.000866676% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005435874257154622 (0.000215301% change) + iteration 120: trace = 0.0005435874257155064 (0.000215302% change) large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005435826998303329 (0.000869392% change) + iteration 121: trace = 0.0005435826998290416 (0.000869392% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435806841363563 (0.000370817% change) + iteration 122: trace = 0.0005435806841363679 (0.000370817% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.000543579445433883 (0.000227879% change) + iteration 123: trace = 0.0005435794454345423 (0.000227878% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435780840929086 (0.00025044% change) + iteration 124: trace = 0.0005435780840929133 (0.000250441% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.00054357548636822 (0.000477895% change) + iteration 125: trace = 0.0005435754863673889 (0.000477895% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005435742830251029 (0.000221376% change) + iteration 126: trace = 0.000543574283025115 (0.000221376% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435740402261877 (4.46671e-05% change) + iteration 127: trace = 0.0005435740402264217 (4.46671e-05% change) large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 128: trace = 0.000543572859358711 (0.000217242% change) + iteration 128: trace = 0.0005435728593587195 (0.000217242% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435727903939424 (1.26873e-05% change) + iteration 129: trace = 0.0005435727903938972 (1.26873e-05% change) large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005435721077550543 (0.000125584% change) + iteration 130: trace = 0.0005435721077550639 (0.000125584% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435720965418547 (2.06287e-06% change) + iteration 131: trace = 0.0005435720965418716 (2.06287e-06% change) large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435719898996097 (1.96188e-05% change) + iteration 132: trace = 0.0005435719898996194 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435719754107123 (2.6655e-06% change) + iteration 133: trace = 0.0005435719754107097 (2.6655e-06% change) large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435717432018567 (4.27191e-05% change) + iteration 134: trace = 0.0005435717432018648 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005435717317225109 (2.11184e-06% change) + iteration 135: trace = 0.0005435717317225318 (2.11183e-06% change) large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005435716196955692 (2.06094e-05% change) + iteration 136: trace = 0.0005435716196955803 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435716102491742 (1.73784e-06% change) + iteration 137: trace = 0.0005435716102491758 (1.73784e-06% change) large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435714960225137 (2.10141e-05% change) + iteration 138: trace = 0.0005435714960225187 (2.10141e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435714922125518 (7.00913e-07% change) + iteration 139: trace = 0.0005435714922125636 (7.00911e-07% change) Finished solving for bands 1 to 1 after 139 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.314159 -elapsed time for k point: 1.1555941104888916 -total elapsed time for run: 1.1691360473632812 +elapsed time for k point: 4.3236963748931885 +total elapsed time for run: 4.377725601196289 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -72080,331 +72099,331 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.013576030731201172 +elapsed time for initialization: 0.0212709903717041 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.01396274532345199 (199.998% change) + iteration 1: trace = 0.01396274532346681 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327678895735416 (5.03648% change) + iteration 2: trace = 0.01327678895732442 (5.03648% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313363091081478 (1.0841% change) + iteration 3: trace = 0.01313363091101133 (1.0841% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143038892773263 (13.8678% change) + iteration 4: trace = 0.01143038892843357 (13.8678% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057238111512836 (7.79909% change) + iteration 5: trace = 0.01057238111590396 (7.79909% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011752134264548 (4.39693% change) + iteration 6: trace = 0.01011752134392836 (4.39693% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.00987943278063535 (2.38125% change) + iteration 7: trace = 0.009879432781382317 (2.38125% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.00885106110892064 (10.9807% change) + iteration 8: trace = 0.008851061110265412 (10.9807% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008522952952031241 (3.777% change) + iteration 9: trace = 0.008522952954569507 (3.777% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008335408560051114 (2.22494% change) + iteration 10: trace = 0.008335408563637261 (2.22494% change) large trace change predicted (6.08184%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007087003145631657 (16.1895% change) + iteration 11: trace = 0.007087003149811437 (16.1895% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.00685414605224165 (3.34057% change) + iteration 12: trace = 0.006854146056769756 (3.34057% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006657474924917567 (2.91114% change) + iteration 13: trace = 0.006657474929944862 (2.91114% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005882487142524704 (12.3603% change) + iteration 14: trace = 0.005882487151458949 (12.3603% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005708413859144998 (3.00362% change) + iteration 15: trace = 0.005708413869126732 (3.00362% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005376848399666821 (5.98209% change) + iteration 16: trace = 0.005376848409038072 (5.98209% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004576121718146103 (16.0902% change) + iteration 17: trace = 0.004576121725483166 (16.0902% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004438061810781949 (3.06317% change) + iteration 18: trace = 0.004438061817300529 (3.06317% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.00438316601402464 (1.24463% change) + iteration 19: trace = 0.004383166020863904 (1.24463% change) large trace change predicted (8.78014%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003741707616867863 (15.79% change) + iteration 20: trace = 0.003741707625962468 (15.79% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003291730456564279 (12.7954% change) + iteration 21: trace = 0.003291730464672096 (12.7954% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003232963605492641 (1.80137% change) + iteration 22: trace = 0.003232963613330976 (1.80137% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003104832642680174 (4.04339% change) + iteration 23: trace = 0.003104832650860507 (4.04339% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002803732815933639 (10.192% change) + iteration 24: trace = 0.002803732823570167 (10.192% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002725499787831527 (2.8298% change) + iteration 25: trace = 0.002725499795014969 (2.8298% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002688778920353689 (1.35645% change) + iteration 26: trace = 0.002688778927662695 (1.35645% change) large trace change predicted (6.77346%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002453217035233222 (9.16227% change) + iteration 27: trace = 0.002453217044062932 (9.16227% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002048239450115387 (17.9932% change) + iteration 28: trace = 0.002048239458495249 (17.9932% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001947146658689011 (5.06048% change) + iteration 29: trace = 0.001947146666345405 (5.06048% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001921857255198897 (1.30728% change) + iteration 30: trace = 0.001921857262743795 (1.30728% change) large trace change predicted (3.48607%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001848427630163147 (3.89518% change) + iteration 31: trace = 0.001848427637753061 (3.89518% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001707910796829429 (7.90233% change) + iteration 32: trace = 0.001707910804402407 (7.90233% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001660392694279697 (2.82149% change) + iteration 33: trace = 0.001660392701795978 (2.82149% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001636012390877175 (1.47921% change) + iteration 34: trace = 0.00163601239841142 (1.47921% change) large trace change predicted (5.18152%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001540609381198778 (6.00657% change) + iteration 35: trace = 0.001540609388946792 (6.00657% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001345179659130357 (13.5443% change) + iteration 36: trace = 0.001345179667105351 (13.5443% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001269484303369937 (5.79006% change) + iteration 37: trace = 0.001269484311269727 (5.79006% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.00124595473258455 (1.87081% change) + iteration 38: trace = 0.001245954740368374 (1.87081% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001204877453793583 (3.35211% change) + iteration 39: trace = 0.001204877461275777 (3.35211% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001128884034380323 (6.51253% change) + iteration 40: trace = 0.001128884041444548 (6.51253% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001095136820478046 (3.03479% change) + iteration 41: trace = 0.001095136827422327 (3.03479% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001083916125271786 (1.02987% change) + iteration 42: trace = 0.001083916132202665 (1.02987% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001063426112071413 (1.90841% change) + iteration 43: trace = 0.001063426119037512 (1.90841% change) large trace change predicted (5.48869%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009999651536852572 (6.15113% change) + iteration 44: trace = 0.0009999651606262207 (6.15113% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009474780881622484 (5.39036% change) + iteration 45: trace = 0.0009474780948363509 (5.39036% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009311870143909756 (1.73432% change) + iteration 46: trace = 0.0009311870209754286 (1.73432% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009179318538772493 (1.43367% change) + iteration 47: trace = 0.0009179318604942043 (1.43367% change) large trace change predicted (3.95373%) linmin: converged after 3 iterations. - iteration 48: trace = 0.000880068055644531 (4.21177% change) + iteration 48: trace = 0.0008800680624236033 (4.21177% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008282748430209194 (6.06356% change) + iteration 49: trace = 0.0008282748496241889 (6.06356% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0008098098586010984 (2.25446% change) + iteration 50: trace = 0.0008098098650128671 (2.25446% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0008037279013024407 (0.753866% change) + iteration 51: trace = 0.000803727907667054 (0.753866% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007947097569508062 (1.12837% change) + iteration 52: trace = 0.0007947097633189683 (1.12837% change) large trace change predicted (2.65329%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007730802219368811 (2.75924% change) + iteration 53: trace = 0.0007730802283003459 (2.75924% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007567571063197923 (2.13397% change) + iteration 54: trace = 0.0007567571125824832 (2.13397% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.000751426980649221 (0.706827% change) + iteration 55: trace = 0.0007514269868695347 (0.706827% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007468879897502856 (0.605879% change) + iteration 56: trace = 0.0007468879959671537 (0.605879% change) large trace change predicted (1.79868%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007332382876161394 (1.8444% change) + iteration 57: trace = 0.00073323829387571 (1.8444% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0007091847681686304 (3.33515% change) + iteration 58: trace = 0.0007091847744003555 (3.33515% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.000697460113919857 (1.66704% change) + iteration 59: trace = 0.0006974601200729702 (1.66704% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006926125195355992 (0.697459% change) + iteration 60: trace = 0.0006926125256631087 (0.697459% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006853107633063429 (1.05982% change) + iteration 61: trace = 0.0006853107694293103 (1.05982% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006710414539639322 (2.10407% change) + iteration 62: trace = 0.0006710414600158428 (2.10407% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006622634805351842 (1.31672% change) + iteration 63: trace = 0.0006622634864719859 (1.31672% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006597098183746356 (0.386341% change) + iteration 64: trace = 0.000659709824279411 (0.386341% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006578341833856041 (0.284717% change) + iteration 65: trace = 0.0006578341892949849 (0.284717% change) large trace change predicted (0.792077%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006525900666344896 (0.800369% change) + iteration 66: trace = 0.0006525900725874763 (0.800369% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006423889557766171 (1.57549% change) + iteration 67: trace = 0.000642388961685999 (1.57549% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006367222296475303 (0.886041% change) + iteration 68: trace = 0.0006367222354566554 (0.886041% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006343807315119314 (0.36842% change) + iteration 69: trace = 0.0006343807372973155 (0.36842% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006336539325867029 (0.114634% change) + iteration 70: trace = 0.0006336539383712605 (0.114634% change) large trace change predicted (0.602878%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006298361444676808 (0.604324% change) + iteration 71: trace = 0.0006298361502404347 (0.604324% change) large trace change predicted (1.59666%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006197950705668873 (1.60705% change) + iteration 72: trace = 0.0006197950784855538 (1.60705% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006145237711094804 (0.854123% change) + iteration 73: trace = 0.0006145237767925286 (0.854123% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.00060943528135768 (0.83148% change) - large trace change predicted (3.28751%) + iteration 74: trace = 0.000609435291222769 (0.83148% change) + large trace change predicted (3.28752%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005894510758235764 (3.33379% change) + iteration 75: trace = 0.0005894510813689335 (3.3338% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005738959926328641 (2.67419% change) + iteration 76: trace = 0.000573895998218523 (2.67419% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005734237136369151 (0.0823274% change) + iteration 77: trace = 0.0005734237191076151 (0.0823274% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005728368852598585 (0.10239% change) + iteration 78: trace = 0.0005728368909269688 (0.10239% change) large trace change predicted (0.937866%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005674860345540375 (0.93848% change) + iteration 79: trace = 0.0005674860400195972 (0.93848% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005634781408502864 (0.708757% change) + iteration 80: trace = 0.0005634781462050233 (0.708757% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005628279160634426 (0.115461% change) + iteration 81: trace = 0.0005628279215195455 (0.115461% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.000562401753440582 (0.0757468% change) + iteration 82: trace = 0.0005624017587803822 (0.0757468% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005615784873196465 (0.146491% change) + iteration 83: trace = 0.0005615784927467394 (0.146491% change) large trace change predicted (0.462977%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005590077447160486 (0.458821% change) + iteration 84: trace = 0.0005590077500580899 (0.458821% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005587367968293207 (0.0484812% change) + iteration 85: trace = 0.0005587368022629768 (0.0484812% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005585444822600169 (0.0344255% change) - large trace change predicted (0.0980601%) + iteration 86: trace = 0.0005585444875551931 (0.0344255% change) + large trace change predicted (0.09806%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005579974496586074 (0.0979869% change) + iteration 87: trace = 0.0005579974550874225 (0.0979869% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005574604257531709 (0.0962876% change) + iteration 88: trace = 0.0005574604311120414 (0.0962876% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005573550060506588 (0.0189125% change) + iteration 89: trace = 0.0005573550114442508 (0.0189125% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005572367068811221 (0.0212274% change) + iteration 90: trace = 0.0005572367121219963 (0.0212274% change) large trace change predicted (0.173746%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005562649067894762 (0.174548% change) + iteration 91: trace = 0.0005562649121706465 (0.174548% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005560155397419369 (0.0448389% change) + iteration 92: trace = 0.000556015545082571 (0.0448389% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005558214361062283 (0.0349158% change) + iteration 93: trace = 0.0005558214414858337 (0.0349158% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005556746041428932 (0.0264206% change) + iteration 94: trace = 0.0005556746092447472 (0.0264207% change) large trace change predicted (0.0768704%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005552475251490131 (0.0768873% change) + iteration 95: trace = 0.0005552475305168484 (0.0768872% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005549565338333275 (0.0524212% change) + iteration 96: trace = 0.0005549565391504256 (0.0524212% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005545759572209267 (0.0686013% change) + iteration 97: trace = 0.0005545759625785963 (0.0686012% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005545580205542874 (0.00323436% change) + iteration 98: trace = 0.0005545580258696537 (0.00323436% change) large trace change predicted (0.0788885%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005541184588816557 (0.0792948% change) + iteration 99: trace = 0.00055411846426551 (0.0792948% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.000554082736280887 (0.00644695% change) + iteration 100: trace = 0.0005540827416458937 (0.00644696% change) large trace change predicted (0.0221441%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005539598592354416 (0.0221791% change) + iteration 101: trace = 0.0005539598645882885 (0.0221791% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005539509588129941 (0.0016067% change) + iteration 102: trace = 0.0005539509641368791 (0.00160671% change) large trace change predicted (0.0194904%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005538429254436012 (0.0195042% change) + iteration 103: trace = 0.0005538429308002455 (0.0195042% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005538212457364587 (0.00391449% change) + iteration 104: trace = 0.0005538212510818653 (0.00391449% change) large trace change predicted (0.00948118%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005537687439932844 (0.00948036% change) + iteration 105: trace = 0.0005537687493456982 (0.00948036% change) linmin: converged after 3 iterations. - iteration 106: trace = 0.0005537545211433081 (0.00256841% change) + iteration 106: trace = 0.0005537545264203815 (0.00256842% change) large trace change predicted (0.0139068%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0005536775773464506 (0.0138959% change) + iteration 107: trace = 0.0005536775826951027 (0.0138959% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005536699660741084 (0.00137469% change) + iteration 108: trace = 0.000553669971418078 (0.00137469% change) large trace change predicted (0.0109183%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005536095366249503 (0.0109149% change) + iteration 109: trace = 0.0005536095419715826 (0.0109149% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.000553607371353823 (0.00039112% change) + iteration 110: trace = 0.0005536073766916744 (0.000391121% change) large trace change predicted (0.00997282%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005535521251509467 (0.00997981% change) + iteration 111: trace = 0.0005535521304989175 (0.00997981% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005535500065698937 (0.000382725% change) + iteration 112: trace = 0.0005535500119166871 (0.000382726% change) large trace change predicted (0.00221526%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005535377419750228 (0.00221565% change) + iteration 113: trace = 0.0005535377473214596 (0.00221565% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.000553537118418105 (0.000112649% change) + iteration 114: trace = 0.0005535371237610948 (0.00011265% change) large trace change predicted (0.00299101%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005535205612298634 (0.00299121% change) + iteration 115: trace = 0.0005535205665764986 (0.00299121% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005535202653339104 (5.34571e-05% change) + iteration 116: trace = 0.0005535202706804489 (5.34571e-05% change) large trace change predicted (0.00100099%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005535147247990519 (0.00100097% change) + iteration 117: trace = 0.0005535147301455126 (0.00100097% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005535144175622872 (5.55065e-05% change) + iteration 118: trace = 0.0005535144229078263 (5.55067e-05% change) large trace change predicted (0.00104748%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005535086196230836 (0.00104748% change) + iteration 119: trace = 0.0005535086249695093 (0.00104748% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005535083215648867 (5.38489e-05% change) - large trace change predicted (0.00126844%) + iteration 120: trace = 0.0005535083269111632 (5.38489e-05% change) + large trace change predicted (0.00126845%) linmin: converged after 2 iterations. - iteration 121: trace = 0.000553501300606613 (0.00126845% change) + iteration 121: trace = 0.0005535013059522839 (0.00126845% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005535011944199211 (1.91845e-05% change) + iteration 122: trace = 0.0005535011997656965 (1.91845e-05% change) large trace change predicted (0.000431366%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005534988068541548 (0.000431358% change) + iteration 123: trace = 0.0005534988122002893 (0.000431358% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005534985640390089 (4.38691e-05% change) + iteration 124: trace = 0.0005534985693850606 (4.38692e-05% change) large trace change predicted (0.000714089%) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005534946117593462 (0.000714057% change) + iteration 125: trace = 0.0005534946171050815 (0.000714057% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005534945788373303 (5.94803e-06% change) + iteration 126: trace = 0.0005534945841831557 (5.94801e-06% change) large trace change predicted (0.000246508%) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005534932144790149 (0.000246499% change) + iteration 127: trace = 0.0005534932198247533 (0.000246499% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.000553493126824452 (1.58366e-05% change) + iteration 128: trace = 0.000553493132170315 (1.58366e-05% change) large trace change predicted (0.000135235%) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005534923783125213 (0.000135234% change) + iteration 129: trace = 0.0005534923836579039 (0.000135234% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005534923348362062 (7.85491e-06% change) + iteration 130: trace = 0.0005534923401820729 (7.85482e-06% change) large trace change predicted (2.09979e-05%) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005534922186141838 (2.09979e-05% change) + iteration 131: trace = 0.0005534922239600058 (2.0998e-05% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005534922027679995 (2.86295e-06% change) + iteration 132: trace = 0.0005534922081138478 (2.86294e-06% change) large trace change predicted (4.04808e-05%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005534919787108443 (4.04806e-05% change) + iteration 133: trace = 0.0005534919840565487 (4.04807e-05% change) linmin: converged after 1 iterations. - iteration 134: trace = 0.0005534919610224172 (3.19579e-06% change) + iteration 134: trace = 0.0005534919663682659 (3.19576e-06% change) large trace change predicted (2.36162e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005534918303092458 (2.36161e-05% change) + iteration 135: trace = 0.0005534918356550618 (2.36161e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005534918202303496 (1.82097e-06% change) + iteration 136: trace = 0.0005534918255761885 (1.82096e-06% change) large trace change predicted (2.26881e-05%) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005534916946538004 (2.26881e-05% change) + iteration 137: trace = 0.0005534916999995888 (2.26881e-05% change) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005534916896900589 (8.96805e-07% change) + iteration 138: trace = 0.0005534916950358841 (8.96798e-07% change) Finished solving for bands 1 to 1 after 138 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.313822 -elapsed time for k point: 1.0508711338043213 -total elapsed time for run: 1.064584493637085 +elapsed time for k point: 8.136969327926636 +total elapsed time for run: 8.162670373916626 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -72484,332 +72503,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.013569831848144531 +elapsed time for initialization: 0.04707980155944824 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.0139627177779028 (199.998% change) + iteration 1: trace = 0.01396271777790278 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684378988494 (5.03587% change) + iteration 2: trace = 0.01327684378988491 (5.03587% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313325505801897 (1.08738% change) + iteration 3: trace = 0.01313325505801898 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143107373086751 (13.859% change) + iteration 4: trace = 0.0114310737308695 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057169177201346 (7.81158% change) + iteration 5: trace = 0.01057169177201646 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490408595885 (4.41627% change) + iteration 6: trace = 0.01011490408595845 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993404162249 (2.38007% change) + iteration 7: trace = 0.009876993404164151 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068608242481 (11.0124% change) + iteration 8: trace = 0.008846068608242092 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042221225433 (3.78995% change) + iteration 9: trace = 0.008517042221224369 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.00832626873940006 (2.26527% change) + iteration 10: trace = 0.00832626873939284 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074915363939102 (16.2501% change) + iteration 11: trace = 0.007074915363951925 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006842447679843291 (3.34069% change) + iteration 12: trace = 0.006842447679848838 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462857834297 (2.93596% change) + iteration 13: trace = 0.006644462857865458 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808909951857 (12.4482% change) + iteration 14: trace = 0.005865808909926261 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690964406081024 (3.02584% change) + iteration 15: trace = 0.005690964406031785 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359509169335017 (5.99893% change) + iteration 16: trace = 0.005359509169313643 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560608210192853 (16.1067% change) + iteration 17: trace = 0.004560608210186273 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220918544907 (3.05855% change) + iteration 18: trace = 0.004423220918553953 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.00436809876776977 (1.25401% change) + iteration 19: trace = 0.004368098767771484 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725892430853529 (15.8687% change) + iteration 20: trace = 0.003725892430766089 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003276517527400207 (12.8349% change) + iteration 21: trace = 0.003276517527371248 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890899338552 (1.80545% change) + iteration 22: trace = 0.003217890899321256 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003089917728505118 (4.05761% change) + iteration 23: trace = 0.00308991772844423 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.00278908926678575 (10.234% change) + iteration 24: trace = 0.002789089266756519 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710905816131881 (2.84304% change) + iteration 25: trace = 0.002710905816141527 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218653190542 (1.36254% change) + iteration 26: trace = 0.002674218653192085 (1.36254% change) large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438971014302274 (9.2016% change) + iteration 27: trace = 0.002438971014189333 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002034189826770492 (18.0982% change) + iteration 28: trace = 0.002034189826698968 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181583200286 (5.09195% change) + iteration 29: trace = 0.001933181583176571 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001907998976228637 (1.31119% change) + iteration 30: trace = 0.00190799897620217 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.00183491999308899 (3.90492% change) + iteration 31: trace = 0.001834919993028385 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001694173476535552 (7.97636% change) + iteration 32: trace = 0.00169417347652804 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001646416286608148 (2.85921% change) + iteration 33: trace = 0.001646416286642192 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001622123538428941 (1.48646% change) + iteration 34: trace = 0.001622123538455565 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001527366074264647 (6.01732% change) + iteration 35: trace = 0.001527366074215025 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331717884082528 (13.6861% change) + iteration 36: trace = 0.001331717884077404 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255606316139796 (5.88342% change) + iteration 37: trace = 0.001255606316203367 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184805753894 (1.88292% change) + iteration 38: trace = 0.001232184805812728 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191709709349359 (3.33967% change) + iteration 39: trace = 0.001191709709351213 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001116235433413492 (6.54039% change) + iteration 40: trace = 0.001116235433389698 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001082435949680086 (3.07454% change) + iteration 41: trace = 0.001082435949684311 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001071218450403025 (1.04172% change) + iteration 42: trace = 0.001071218450412578 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833573725929 (1.92124% change) + iteration 43: trace = 0.001050833573725574 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009876540752137928 (6.19866% change) + iteration 44: trace = 0.0009876540751933365 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353335329531078 (5.44159% change) + iteration 45: trace = 0.0009353335329439094 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009190905773000743 (1.75181% change) + iteration 46: trace = 0.0009190905772966321 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058436032745522 (1.45178% change) + iteration 47: trace = 0.0009058436032717826 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679705371585446 (4.27024% change) + iteration 48: trace = 0.0008679705371545801 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163908945075489 (6.12453% change) + iteration 49: trace = 0.0008163908945060646 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0007981010811161043 (2.26571% change) + iteration 50: trace = 0.000798101081114812 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.000792080942066173 (0.757164% change) + iteration 51: trace = 0.0007920809420631715 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831096983672058 (1.13907% change) + iteration 52: trace = 0.0007831096983602546 (1.13907% change) large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007615285021840346 (2.79434% change) + iteration 53: trace = 0.0007615285021775451 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452609271363829 (2.15924% change) + iteration 54: trace = 0.0007452609271389511 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399621295426494 (0.713536% change) + iteration 55: trace = 0.0007399621295476514 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354451060879867 (0.612309% change) + iteration 56: trace = 0.0007354451060917822 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218268493596302 (1.86901% change) + iteration 57: trace = 0.0007218268493590878 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978564989267484 (3.37686% change) + iteration 58: trace = 0.0006978564989339716 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862159288712823 (1.68208% change) + iteration 59: trace = 0.0006862159288864979 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814087152122852 (0.703002% change) + iteration 60: trace = 0.0006814087152271418 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006741507190659303 (1.07085% change) + iteration 61: trace = 0.000674150719073478 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006599995940317512 (2.12137% change) + iteration 62: trace = 0.000659999594029403 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513439268576874 (1.32012% change) + iteration 63: trace = 0.0006513439268553819 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488237794719572 (0.387665% change) + iteration 64: trace = 0.0006488237794704081 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.000646946120200316 (0.289814% change) + iteration 65: trace = 0.0006469461201992004 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416681505723289 (0.81917% change) + iteration 66: trace = 0.0006416681505717652 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315484776719334 (1.58962% change) + iteration 67: trace = 0.0006315484776703385 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260136835025049 (0.880242% change) + iteration 68: trace = 0.0006260136834994107 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006237063576482049 (0.369255% change) + iteration 69: trace = 0.000623706357644955 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229823627508101 (0.116147% change) + iteration 70: trace = 0.0006229823627476594 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006191863134169669 (0.611197% change) + iteration 71: trace = 0.0006191863134140179 (0.611197% change) large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006083344731408244 (1.76809% change) + iteration 72: trace = 0.0006083344731425919 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039819544210216 (0.71805% change) + iteration 73: trace = 0.0006039819544212199 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005953481801536223 (1.43977% change) + iteration 74: trace = 0.0005953481801851204 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790998597475011 (2.76697% change) + iteration 75: trace = 0.0005790998597526523 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.000563661539392829 (2.70193% change) + iteration 76: trace = 0.0005636615393937226 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632767885221668 (0.0682825% change) + iteration 77: trace = 0.0005632767885226015 (0.0682825% change) large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624159234875802 (0.152948% change) + iteration 78: trace = 0.0005624159234891336 (0.152948% change) large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005573063060928142 (0.912658% change) + iteration 79: trace = 0.0005573063060984972 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534008786971523 (0.703233% change) + iteration 80: trace = 0.0005534008786979551 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005527445947011478 (0.118661% change) + iteration 81: trace = 0.0005527445947018674 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005523222164450896 (0.0764439% change) + iteration 82: trace = 0.0005523222164449861 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515161192017575 (0.146053% change) + iteration 83: trace = 0.0005515161192022787 (0.146053% change) large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490276986448488 (0.452217% change) + iteration 84: trace = 0.0005490276986448244 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005486976231663225 (0.0601381% change) + iteration 85: trace = 0.0005486976231663844 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005485471397363912 (0.0274293% change) + iteration 86: trace = 0.0005485471397361475 (0.0274293% change) large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.00054797277156531 (0.104762% change) + iteration 87: trace = 0.0005479727715651105 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475046960758408 (0.085456% change) + iteration 88: trace = 0.0005475046960760042 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473526469120759 (0.0277752% change) + iteration 89: trace = 0.0005473526469120577 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472800290829545 (0.013268% change) + iteration 90: trace = 0.0005472800290825545 (0.013268% change) large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.000546288115884633 (0.181409% change) + iteration 91: trace = 0.0005462881158847318 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461207310624986 (0.0306451% change) + iteration 92: trace = 0.0005461207310630182 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.000545850569838057 (0.0494814% change) + iteration 93: trace = 0.000545850569838275 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457798751035619 (0.0129521% change) + iteration 94: trace = 0.0005457798751032034 (0.0129521% change) large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005452882561753853 (0.090117% change) + iteration 95: trace = 0.0005452882561753553 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451436125567934 (0.0265296% change) + iteration 96: trace = 0.0005451436125577784 (0.0265296% change) large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005446353773016689 (0.0932731% change) + iteration 97: trace = 0.0005446353773016382 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005446247544603179 (0.00195047% change) + iteration 98: trace = 0.000544624754460285 (0.00195047% change) large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005441711389648254 (0.0833242% change) + iteration 99: trace = 0.000544171138964733 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005441562713014303 (0.0027322% change) + iteration 100: trace = 0.0005441562713014224 (0.0027322% change) large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440282539581085 (0.0235286% change) + iteration 101: trace = 0.0005440282539580667 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005440227592689692 (0.00101001% change) + iteration 102: trace = 0.0005440227592689511 (0.00101001% change) large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005439114908246065 (0.020455% change) + iteration 103: trace = 0.0005439114908245811 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005439052442574044 (0.00114846% change) + iteration 104: trace = 0.0005439052442574365 (0.00114846% change) large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438406202166836 (0.0118822% change) + iteration 105: trace = 0.0005438406202166483 (0.0118822% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438370058492653 (0.000664603% change) + iteration 106: trace = 0.0005438370058492213 (0.000664603% change) large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0005437529696061 (0.0154537% change) + iteration 107: trace = 0.000543752969606081 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437511838659921 (0.000328411% change) + iteration 108: trace = 0.0005437511838659896 (0.000328411% change) large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.000543688601906758 (0.01151% change) + iteration 109: trace = 0.0005436886019066989 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005436852057078505 (0.000624661% change) + iteration 110: trace = 0.0005436852057078555 (0.000624661% change) large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005436315752406215 (0.00986474% change) + iteration 111: trace = 0.0005436315752406818 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436284958338397 (0.000566453% change) + iteration 112: trace = 0.0005436284958338378 (0.000566453% change) large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.000543616907121645 (0.00213176% change) + iteration 113: trace = 0.0005436169071216281 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005436159200511469 (0.000181575% change) + iteration 114: trace = 0.0005436159200511556 (0.000181575% change) large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436003613042785 (0.00286213% change) + iteration 115: trace = 0.0005436003613043309 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435990227764095 (0.000246234% change) + iteration 116: trace = 0.0005435990227764261 (0.000246234% change) large trace change predicted (0.000702071%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435952063727 (0.000702065% change) + iteration 117: trace = 0.0005435952063726551 (0.000702065% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435933072447147 (0.000349365% change) + iteration 118: trace = 0.0005435933072447255 (0.000349365% change) large trace change predicted (0.000866676%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005435885960696185 (0.000866677% change) + iteration 119: trace = 0.0005435885960696665 (0.000866677% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005435874257158403 (0.000215302% change) + iteration 120: trace = 0.0005435874257158562 (0.000215302% change) large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 121: trace = 0.000543582699829404 (0.000869392% change) + iteration 121: trace = 0.0005435826998293409 (0.000869392% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435806841367057 (0.000370817% change) + iteration 122: trace = 0.0005435806841367159 (0.000370817% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005435794454348219 (0.000227878% change) + iteration 123: trace = 0.0005435794454348627 (0.000227878% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435780840932601 (0.000250441% change) + iteration 124: trace = 0.0005435780840932716 (0.000250441% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005435754863677432 (0.000477895% change) + iteration 125: trace = 0.0005435754863677042 (0.000477895% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005435742830254499 (0.000221376% change) + iteration 126: trace = 0.0005435742830254604 (0.000221376% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435740402267382 (4.46671e-05% change) + iteration 127: trace = 0.0005435740402267594 (4.46671e-05% change) large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005435728593590561 (0.000217242% change) + iteration 128: trace = 0.0005435728593590648 (0.000217242% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435727903942337 (1.26873e-05% change) + iteration 129: trace = 0.0005435727903942399 (1.26873e-05% change) large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 130: trace = 0.000543572107755401 (0.000125584% change) + iteration 130: trace = 0.000543572107755412 (0.000125584% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435720965422076 (2.06287e-06% change) + iteration 131: trace = 0.0005435720965422173 (2.06287e-06% change) large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435719898999557 (1.96188e-05% change) + iteration 132: trace = 0.0005435719898999652 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435719754110457 (2.6655e-06% change) + iteration 133: trace = 0.0005435719754110567 (2.6655e-06% change) large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435717432022034 (4.27191e-05% change) + iteration 134: trace = 0.0005435717432022136 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005435717317228661 (2.11183e-06% change) + iteration 135: trace = 0.00054357173172288 (2.11183e-06% change) large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005435716196959166 (2.06094e-05% change) + iteration 136: trace = 0.000543571619695929 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435716102495139 (1.73784e-06% change) + iteration 137: trace = 0.0005435716102495204 (1.73784e-06% change) large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435714960228586 (2.10141e-05% change) + iteration 138: trace = 0.0005435714960228689 (2.10141e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435714922129002 (7.00912e-07% change) + iteration 139: trace = 0.0005435714922129105 (7.00912e-07% change) Finished solving for bands 1 to 1 after 139 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.314159 -elapsed time for k point: 1.3339262008666992 -total elapsed time for run: 1.3476383686065674 +elapsed time for k point: 12.35654616355896 +total elapsed time for run: 12.40384578704834 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -72889,336 +72908,336 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.013219833374023438 +elapsed time for initialization: 0.040979862213134766 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... near maximum in trace linmin: converged after 7 iterations. - iteration 1: trace = 0.0139627177779028 (199.998% change) + iteration 1: trace = 0.01396271777790278 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684378988494 (5.03587% change) + iteration 2: trace = 0.01327684378988491 (5.03587% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313325505801897 (1.08738% change) + iteration 3: trace = 0.01313325505801898 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143107373086751 (13.859% change) + iteration 4: trace = 0.0114310737308695 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057169177201346 (7.81158% change) + iteration 5: trace = 0.01057169177201646 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490408595885 (4.41627% change) + iteration 6: trace = 0.01011490408595845 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993404162249 (2.38007% change) + iteration 7: trace = 0.009876993404164151 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068608242481 (11.0124% change) + iteration 8: trace = 0.008846068608242092 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042221225433 (3.78995% change) + iteration 9: trace = 0.008517042221224369 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.00832626873940006 (2.26527% change) + iteration 10: trace = 0.00832626873939284 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074915363939102 (16.2501% change) + iteration 11: trace = 0.007074915363951925 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006842447679843291 (3.34069% change) + iteration 12: trace = 0.006842447679848838 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462857834297 (2.93596% change) + iteration 13: trace = 0.006644462857865458 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808909951857 (12.4482% change) + iteration 14: trace = 0.005865808909926261 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690964406081024 (3.02584% change) + iteration 15: trace = 0.005690964406031785 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359509169335017 (5.99893% change) + iteration 16: trace = 0.005359509169313643 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560608210192853 (16.1067% change) + iteration 17: trace = 0.004560608210186273 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220918544907 (3.05855% change) + iteration 18: trace = 0.004423220918553953 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.00436809876776977 (1.25401% change) + iteration 19: trace = 0.004368098767771484 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725892430853529 (15.8687% change) + iteration 20: trace = 0.003725892430766089 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003276517527400207 (12.8349% change) + iteration 21: trace = 0.003276517527371248 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890899338552 (1.80545% change) + iteration 22: trace = 0.003217890899321256 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003089917728505118 (4.05761% change) + iteration 23: trace = 0.00308991772844423 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.00278908926678575 (10.234% change) + iteration 24: trace = 0.002789089266756519 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710905816131881 (2.84304% change) + iteration 25: trace = 0.002710905816141527 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218653190542 (1.36254% change) + iteration 26: trace = 0.002674218653192085 (1.36254% change) large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438971014302274 (9.2016% change) + iteration 27: trace = 0.002438971014189333 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002034189826770492 (18.0982% change) + iteration 28: trace = 0.002034189826698968 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181583200286 (5.09195% change) + iteration 29: trace = 0.001933181583176571 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001907998976228637 (1.31119% change) + iteration 30: trace = 0.00190799897620217 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.00183491999308899 (3.90492% change) + iteration 31: trace = 0.001834919993028385 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001694173476535552 (7.97636% change) + iteration 32: trace = 0.00169417347652804 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001646416286608148 (2.85921% change) + iteration 33: trace = 0.001646416286642192 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001622123538428941 (1.48646% change) + iteration 34: trace = 0.001622123538455565 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001527366074264647 (6.01732% change) + iteration 35: trace = 0.001527366074215025 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331717884082528 (13.6861% change) + iteration 36: trace = 0.001331717884077404 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255606316139796 (5.88342% change) + iteration 37: trace = 0.001255606316203367 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184805753894 (1.88292% change) + iteration 38: trace = 0.001232184805812728 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191709709349359 (3.33967% change) + iteration 39: trace = 0.001191709709351213 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001116235433413492 (6.54039% change) + iteration 40: trace = 0.001116235433389698 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001082435949680086 (3.07454% change) + iteration 41: trace = 0.001082435949684311 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001071218450403025 (1.04172% change) + iteration 42: trace = 0.001071218450412578 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833573725929 (1.92124% change) + iteration 43: trace = 0.001050833573725574 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009876540752137928 (6.19866% change) + iteration 44: trace = 0.0009876540751933365 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353335329531078 (5.44159% change) + iteration 45: trace = 0.0009353335329439094 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009190905773000743 (1.75181% change) + iteration 46: trace = 0.0009190905772966321 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058436032745522 (1.45178% change) + iteration 47: trace = 0.0009058436032717826 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679705371585446 (4.27024% change) + iteration 48: trace = 0.0008679705371545801 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163908945075489 (6.12453% change) + iteration 49: trace = 0.0008163908945060646 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0007981010811161043 (2.26571% change) + iteration 50: trace = 0.000798101081114812 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.000792080942066173 (0.757164% change) + iteration 51: trace = 0.0007920809420631715 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831096983672058 (1.13907% change) + iteration 52: trace = 0.0007831096983602546 (1.13907% change) large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007615285021840346 (2.79434% change) + iteration 53: trace = 0.0007615285021775451 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452609271363829 (2.15924% change) + iteration 54: trace = 0.0007452609271389511 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399621295426494 (0.713536% change) + iteration 55: trace = 0.0007399621295476514 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354451060879867 (0.612309% change) + iteration 56: trace = 0.0007354451060917822 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218268493596302 (1.86901% change) + iteration 57: trace = 0.0007218268493590878 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978564989267484 (3.37686% change) + iteration 58: trace = 0.0006978564989339716 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862159288712823 (1.68208% change) + iteration 59: trace = 0.0006862159288864979 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814087152122852 (0.703002% change) + iteration 60: trace = 0.0006814087152271418 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006741507190659303 (1.07085% change) + iteration 61: trace = 0.000674150719073478 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006599995940317512 (2.12137% change) + iteration 62: trace = 0.000659999594029403 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513439268576874 (1.32012% change) + iteration 63: trace = 0.0006513439268553819 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488237794719572 (0.387665% change) + iteration 64: trace = 0.0006488237794704081 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.000646946120200316 (0.289814% change) + iteration 65: trace = 0.0006469461201992004 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416681505723289 (0.81917% change) + iteration 66: trace = 0.0006416681505717652 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315484776719334 (1.58962% change) + iteration 67: trace = 0.0006315484776703385 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260136835025049 (0.880242% change) + iteration 68: trace = 0.0006260136834994107 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006237063576482049 (0.369255% change) + iteration 69: trace = 0.000623706357644955 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229823627508101 (0.116147% change) + iteration 70: trace = 0.0006229823627476594 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006191863134169669 (0.611197% change) + iteration 71: trace = 0.0006191863134140179 (0.611197% change) large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006083344731408244 (1.76809% change) + iteration 72: trace = 0.0006083344731425919 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039819544210216 (0.71805% change) + iteration 73: trace = 0.0006039819544212199 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005953481801536223 (1.43977% change) + iteration 74: trace = 0.0005953481801851204 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790998597475011 (2.76697% change) + iteration 75: trace = 0.0005790998597526523 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.000563661539392829 (2.70193% change) + iteration 76: trace = 0.0005636615393937226 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632767885221668 (0.0682825% change) + iteration 77: trace = 0.0005632767885226015 (0.0682825% change) large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624159234875802 (0.152948% change) + iteration 78: trace = 0.0005624159234891336 (0.152948% change) large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005573063060928142 (0.912658% change) + iteration 79: trace = 0.0005573063060984972 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534008786971523 (0.703233% change) + iteration 80: trace = 0.0005534008786979551 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005527445947011478 (0.118661% change) + iteration 81: trace = 0.0005527445947018674 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005523222164450896 (0.0764439% change) + iteration 82: trace = 0.0005523222164449861 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515161192017575 (0.146053% change) + iteration 83: trace = 0.0005515161192022787 (0.146053% change) large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490276986448488 (0.452217% change) + iteration 84: trace = 0.0005490276986448244 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005486976231663225 (0.0601381% change) + iteration 85: trace = 0.0005486976231663844 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005485471397363912 (0.0274293% change) + iteration 86: trace = 0.0005485471397361475 (0.0274293% change) large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.00054797277156531 (0.104762% change) + iteration 87: trace = 0.0005479727715651105 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475046960758408 (0.085456% change) + iteration 88: trace = 0.0005475046960760042 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473526469120759 (0.0277752% change) + iteration 89: trace = 0.0005473526469120577 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472800290829545 (0.013268% change) + iteration 90: trace = 0.0005472800290825545 (0.013268% change) large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.000546288115884633 (0.181409% change) + iteration 91: trace = 0.0005462881158847318 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461207310624986 (0.0306451% change) + iteration 92: trace = 0.0005461207310630182 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.000545850569838057 (0.0494814% change) + iteration 93: trace = 0.000545850569838275 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457798751035619 (0.0129521% change) + iteration 94: trace = 0.0005457798751032034 (0.0129521% change) large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005452882561753853 (0.090117% change) + iteration 95: trace = 0.0005452882561753553 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451436125567934 (0.0265296% change) + iteration 96: trace = 0.0005451436125577784 (0.0265296% change) large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005446353773016689 (0.0932731% change) + iteration 97: trace = 0.0005446353773016382 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005446247544603179 (0.00195047% change) + iteration 98: trace = 0.000544624754460285 (0.00195047% change) large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005441711389648254 (0.0833242% change) + iteration 99: trace = 0.000544171138964733 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005441562713014303 (0.0027322% change) + iteration 100: trace = 0.0005441562713014224 (0.0027322% change) large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440282539581085 (0.0235286% change) + iteration 101: trace = 0.0005440282539580667 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005440227592689692 (0.00101001% change) + iteration 102: trace = 0.0005440227592689511 (0.00101001% change) large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005439114908246065 (0.020455% change) + iteration 103: trace = 0.0005439114908245811 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005439052442574044 (0.00114846% change) + iteration 104: trace = 0.0005439052442574365 (0.00114846% change) large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438406202166836 (0.0118822% change) + iteration 105: trace = 0.0005438406202166483 (0.0118822% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438370058492653 (0.000664603% change) + iteration 106: trace = 0.0005438370058492213 (0.000664603% change) large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0005437529696061 (0.0154537% change) + iteration 107: trace = 0.000543752969606081 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437511838659921 (0.000328411% change) + iteration 108: trace = 0.0005437511838659896 (0.000328411% change) large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.000543688601906758 (0.01151% change) + iteration 109: trace = 0.0005436886019066989 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005436852057078505 (0.000624661% change) + iteration 110: trace = 0.0005436852057078555 (0.000624661% change) large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005436315752406215 (0.00986474% change) + iteration 111: trace = 0.0005436315752406818 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436284958338397 (0.000566453% change) + iteration 112: trace = 0.0005436284958338378 (0.000566453% change) large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.000543616907121645 (0.00213176% change) + iteration 113: trace = 0.0005436169071216281 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005436159200511469 (0.000181575% change) + iteration 114: trace = 0.0005436159200511556 (0.000181575% change) large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436003613042785 (0.00286213% change) + iteration 115: trace = 0.0005436003613043309 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435990227764095 (0.000246234% change) + iteration 116: trace = 0.0005435990227764261 (0.000246234% change) large trace change predicted (0.000702071%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435952063727 (0.000702065% change) + iteration 117: trace = 0.0005435952063726551 (0.000702065% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435933072447147 (0.000349365% change) + iteration 118: trace = 0.0005435933072447255 (0.000349365% change) large trace change predicted (0.000866676%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005435885960696185 (0.000866677% change) + iteration 119: trace = 0.0005435885960696665 (0.000866677% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005435874257158403 (0.000215302% change) + iteration 120: trace = 0.0005435874257158562 (0.000215302% change) large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 121: trace = 0.000543582699829404 (0.000869392% change) + iteration 121: trace = 0.0005435826998293409 (0.000869392% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435806841367057 (0.000370817% change) + iteration 122: trace = 0.0005435806841367159 (0.000370817% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005435794454348219 (0.000227878% change) + iteration 123: trace = 0.0005435794454348627 (0.000227878% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435780840932601 (0.000250441% change) + iteration 124: trace = 0.0005435780840932716 (0.000250441% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005435754863677432 (0.000477895% change) + iteration 125: trace = 0.0005435754863677042 (0.000477895% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005435742830254499 (0.000221376% change) + iteration 126: trace = 0.0005435742830254604 (0.000221376% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435740402267382 (4.46671e-05% change) + iteration 127: trace = 0.0005435740402267594 (4.46671e-05% change) large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005435728593590561 (0.000217242% change) + iteration 128: trace = 0.0005435728593590648 (0.000217242% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435727903942337 (1.26873e-05% change) + iteration 129: trace = 0.0005435727903942399 (1.26873e-05% change) large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 130: trace = 0.000543572107755401 (0.000125584% change) + iteration 130: trace = 0.000543572107755412 (0.000125584% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435720965422076 (2.06287e-06% change) + iteration 131: trace = 0.0005435720965422173 (2.06287e-06% change) large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435719898999557 (1.96188e-05% change) + iteration 132: trace = 0.0005435719898999652 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435719754110457 (2.6655e-06% change) + iteration 133: trace = 0.0005435719754110567 (2.6655e-06% change) large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435717432022034 (4.27191e-05% change) + iteration 134: trace = 0.0005435717432022136 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005435717317228661 (2.11183e-06% change) + iteration 135: trace = 0.00054357173172288 (2.11183e-06% change) large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005435716196959166 (2.06094e-05% change) + iteration 136: trace = 0.000543571619695929 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435716102495139 (1.73784e-06% change) + iteration 137: trace = 0.0005435716102495204 (1.73784e-06% change) large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435714960228586 (2.10141e-05% change) + iteration 138: trace = 0.0005435714960228689 (2.10141e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435714922129002 (7.00912e-07% change) + iteration 139: trace = 0.0005435714922129105 (7.00912e-07% change) Finished solving for bands 1 to 1 after 139 iterations. tmfreqs:, 1, 0.5, 0.5, 0, 0.141421, 0.314159 -.elapsed time for k point: 1.3716113567352295 -total elapsed time for run: 1.384972095489502 +.elapsed time for k point: 5.337587356567383 +total elapsed time for run: 5.378769874572754 done -/tmp/meepFBAM2J/test_point_defect_state-0: 97.96s +/tmp/meepYM7cP9/test_point_defect_state-0: 479.02s -/tmp/meepFBAM2J/test_poynting-0 +/tmp/meepYM7cP9/test_poynting-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -73261,7 +73280,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.002454042434692383 +elapsed time for initialization: 0.004141092300415039 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -73372,7 +73391,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.38735079765319824 +elapsed time for k point: 0.8708109855651855 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -73623,7 +73642,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.4666123390197754 +elapsed time for k point: 4.322702169418335 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73680,7 +73699,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09358525276184082 +elapsed time for k point: 1.304142713546753 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73733,7 +73752,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.2667827606201172 +elapsed time for k point: 0.9741556644439697 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73794,7 +73813,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.17325901985168457 +elapsed time for k point: 1.4503202438354492 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73887,7 +73906,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.2697150707244873 +elapsed time for k point: 2.282712936401367 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -73958,7 +73977,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.3469357490539551 +elapsed time for k point: 0.5684585571289062 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74019,7 +74038,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.17357802391052246 +elapsed time for k point: 0.764970064163208 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74072,7 +74091,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.2937595844268799 +elapsed time for k point: 0.3530867099761963 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74124,7 +74143,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.27431583404541016 +elapsed time for k point: 0.3619384765625 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74178,15 +74197,15 @@ tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 /build/reproducible-path/meep-1.29.0/python/meep/mpb/solver.py:366: DeprecationWarning: __array__ implementation doesn't accept a copy keyword, so passing copy=False failed. __array__ must implement 'dtype' and 'copy' keyword arguments. To learn more, see the migration guide https://numpy.org/devdocs/numpy_2_0_migration_guide.html#adapting-to-changes-in-the-copy-keyword res[i] = np.array(ExH(e[i], h[i])) -elapsed time for k point: 0.11298775672912598 -Outputting fields to /tmp/meepFBAM2J/test_poynting-0-flux.v.k11.b01.te.h5... -Outputting fields to /tmp/meepFBAM2J/test_poynting-0-flux.v.k11.b02.te.h5... -Outputting fields to /tmp/meepFBAM2J/test_poynting-0-flux.v.k11.b03.te.h5... -Outputting fields to /tmp/meepFBAM2J/test_poynting-0-flux.v.k11.b04.te.h5... -Outputting fields to /tmp/meepFBAM2J/test_poynting-0-flux.v.k11.b05.te.h5... -Outputting fields to /tmp/meepFBAM2J/test_poynting-0-flux.v.k11.b06.te.h5... -Outputting fields to /tmp/meepFBAM2J/test_poynting-0-flux.v.k11.b07.te.h5... -Outputting fields to /tmp/meepFBAM2J/test_poynting-0-flux.v.k11.b08.te.h5... +elapsed time for k point: 0.2839531898498535 +Outputting fields to /tmp/meepYM7cP9/test_poynting-0-flux.v.k11.b01.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_poynting-0-flux.v.k11.b02.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_poynting-0-flux.v.k11.b03.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_poynting-0-flux.v.k11.b04.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_poynting-0-flux.v.k11.b05.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_poynting-0-flux.v.k11.b06.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_poynting-0-flux.v.k11.b07.te.h5... +Outputting fields to /tmp/meepYM7cP9/test_poynting-0-flux.v.k11.b08.te.h5... solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74227,7 +74246,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06621050834655762 +elapsed time for k point: 0.7048332691192627 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74274,7 +74293,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.21835851669311523 +elapsed time for k point: 0.3157997131347656 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74337,7 +74356,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10414838790893555 +elapsed time for k point: 0.6080055236816406 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74410,7 +74429,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.15735936164855957 +elapsed time for k point: 2.4486563205718994 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -74605,7 +74624,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -..elapsed time for k point: 0.4990701675415039 +..elapsed time for k point: 4.135464668273926 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -74617,15 +74636,15 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 4.724714040756226 +total elapsed time for run: 22.787677764892578 done -/tmp/meepFBAM2J/test_poynting-0: 4.73s +/tmp/meepYM7cP9/test_poynting-0: 22.83s -/tmp/meepFBAM2J/test_resolution-0 +/tmp/meepYM7cP9/test_resolution-0 ======================== -/tmp/meepFBAM2J/test_resolution-0: 0.00s +/tmp/meepYM7cP9/test_resolution-0: 0.00s -/tmp/meepFBAM2J/test_run_te-0 +/tmp/meepYM7cP9/test_run_te-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -74668,7 +74687,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.001630544662475586 +elapsed time for initialization: 0.011660337448120117 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -74779,7 +74798,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.28625965118408203 +elapsed time for k point: 0.7134585380554199 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -75030,7 +75049,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 1.0119752883911133 +elapsed time for k point: 1.5522956848144531 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75087,7 +75106,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.17435193061828613 +elapsed time for k point: 0.3961925506591797 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75140,7 +75159,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08681106567382812 +elapsed time for k point: 1.0704340934753418 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75201,7 +75220,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.10111713409423828 +elapsed time for k point: 2.020490884780884 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75294,7 +75313,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.25530457496643066 +elapsed time for k point: 2.638373374938965 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -75365,7 +75384,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.16813087463378906 +elapsed time for k point: 1.8975870609283447 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75426,7 +75445,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.20375823974609375 +elapsed time for k point: 1.891589879989624 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75479,7 +75498,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08660674095153809 +elapsed time for k point: 1.6911756992340088 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75531,7 +75550,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.24365687370300293 +elapsed time for k point: 0.9320335388183594 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75583,7 +75602,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.16144800186157227 +elapsed time for k point: 0.5824191570281982 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75624,7 +75643,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.0656886100769043 +elapsed time for k point: 0.22542715072631836 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75671,7 +75690,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07605242729187012 +elapsed time for k point: 0.26151585578918457 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75734,7 +75753,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.24447131156921387 +elapsed time for k point: 0.6155827045440674 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75807,7 +75826,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.1218271255493164 +elapsed time for k point: 0.7446508407592773 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -76002,7 +76021,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -.elapsed time for k point: 0.26975131034851074 +.elapsed time for k point: 1.379645586013794 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -76014,11 +76033,11 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 3.5602636337280273 +total elapsed time for run: 18.62740135192871 done -/tmp/meepFBAM2J/test_run_te-0: 3.56s +/tmp/meepYM7cP9/test_run_te-0: 18.63s -/tmp/meepFBAM2J/test_run_te_no_geometry-0 +/tmp/meepYM7cP9/test_run_te_no_geometry-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-07 tolerance @@ -76059,7 +76078,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0011518001556396484 +elapsed time for initialization: 0.0025014877319335938 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -76082,7 +76101,7 @@ iteration 8: trace = 10.00000000175005 (4.04653e-07% change) Finished solving for bands 2 to 8 after 8 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1.41421, 1.41421, 1.41421 -elapsed time for k point: 0.1434781551361084 +elapsed time for k point: 0.05795407295227051 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... near maximum in trace @@ -76092,35 +76111,35 @@ iteration 2: trace = 9.880000004055375 (1.30806e-06% change) Finished solving for bands 1 to 8 after 2 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.1, 0.9, 1.00499, 1.00499, 1.1, 1.34536, 1.34536, 1.48661 -elapsed time for k point: 0.11627006530761719 +elapsed time for k point: 0.13264679908752441 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 9.920000000339346 (3.76491e-08% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.2, 0.8, 1.0198, 1.0198, 1.2, 1.28062, 1.28062, 1.56205 -elapsed time for k point: 0.006063938140869141 +elapsed time for k point: 0.04042673110961914 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 10.12000000005403 (2.56717e-09% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.3, 0.7, 1.04403, 1.04403, 1.22066, 1.22066, 1.3, 1.64012 -elapsed time for k point: 0.13104677200317383 +elapsed time for k point: 0.03104233741760254 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 10.48000000000711 (3.43847e-10% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.4, 0.6, 1.07703, 1.07703, 1.16619, 1.16619, 1.4, 1.72047 -elapsed time for k point: 0.006005048751831055 +elapsed time for k point: 0.037187814712524414 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 10.99999999989867 (8.98061e-10% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.5, 0.5, 1.11803, 1.11803, 1.11803, 1.11803, 1.5, 1.80278 -elapsed time for k point: 0.0060122013092041016 +elapsed time for k point: 0.03550529479980469 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... near maximum in trace @@ -76130,7 +76149,7 @@ iteration 2: trace = 10.87999995545266 (4.05901e-06% change) Finished solving for bands 1 to 8 after 2 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.509902, 0.509902, 1.02956, 1.02956, 1.2083, 1.2083, 1.50333, 1.74929 -elapsed time for k point: 0.009534120559692383 +elapsed time for k point: 0.053284645080566406 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... near maximum in trace @@ -76140,7 +76159,7 @@ iteration 2: trace = 10.72763986668089 (7.95051e-07% change) Finished solving for bands 1 to 8 after 2 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.538516, 0.566775, 0.956971, 0.9598, 1.3061, 1.30974, 1.52004, 1.59611 -elapsed time for k point: 0.00953817367553711 +elapsed time for k point: 0.5334832668304443 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -76161,21 +76180,21 @@ iteration 8: trace = 10.72000017693059 (3.99177e-06% change) Finished solving for bands 1 to 8 after 8 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.583095, 0.583095, 0.860233, 0.860233, 1.39284, 1.39284, 1.52971, 1.52971 -elapsed time for k point: 0.030397653579711914 +elapsed time for k point: 0.39955568313598633 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 11.28000006011032 (3.51788e-07% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.640312, 0.640312, 0.781025, 0.781025, 1.48661, 1.48661, 1.55242, 1.55242 -elapsed time for k point: 0.005991935729980469 +elapsed time for k point: 0.05608868598937988 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 12.00000000012884 (4.02124e-08% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.707107, 0.707107, 0.707107, 0.707107, 1.58114, 1.58114, 1.58114, 1.58114 -elapsed time for k point: 0.005997180938720703 +elapsed time for k point: 0.05600595474243164 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... near maximum in trace @@ -76337,35 +76356,35 @@ iteration 77: trace = 10.96000007994671 (2.13035e-06% change) Finished solving for bands 1 to 8 after 77 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.565685, 0.72111, 0.72111, 0.848528, 1.45602, 1.45602, 1.52315, 1.52315 -elapsed time for k point: 0.41958022117614746 +elapsed time for k point: 2.0380706787109375 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 10.24000001500887 (1.09258e-06% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.424264, 0.761577, 0.761577, 0.989949, 1.33417, 1.33417, 1.47648, 1.47648 -elapsed time for k point: 0.0060117244720458984 +elapsed time for k point: 0.044234275817871094 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 9.84000000175697 (1.78163e-07% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.282843, 0.824621, 0.824621, 1.13137, 1.21655, 1.21655, 1.44222, 1.44222 -elapsed time for k point: 0.005996227264404297 +elapsed time for k point: 0.0573420524597168 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 9.760000000165839 (2.02392e-08% change) Finished solving for bands 1 to 8 after 1 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.141421, 0.905539, 0.905539, 1.10454, 1.10454, 1.27279, 1.42127, 1.42127 -elapsed time for k point: 0.0060198307037353516 +elapsed time for k point: 0.05309486389160156 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 1 iterations. iteration 1: trace = 10.00000000001522 (1.76504e-09% change) Finished solving for bands 2 to 8 after 1 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1.41421, 1.41421, 1.41421 -.elapsed time for k point: 0.0047147274017333984 +.elapsed time for k point: 0.03611302375793457 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.7071067811865476 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.5000000000350688 at Vector3<0.5, 0.0, 0.0> to 1.000000000046465 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.7071067811884203 at Vector3<0.5, 0.5, 0.0> to 1.1180339887555266 at Vector3<0.5, 0.0, 0.0> @@ -76374,11 +76393,11 @@ Band 6 range: 1.118033988768711 at Vector3<0.5, 0.0, 0.0> to 1.581138830085846 at Vector3<0.5, 0.5, 0.0> Band 7 range: 1.2806248475164044 at Vector3<0.2, 0.0, 0.0> to 1.5811388300892408 at Vector3<0.5, 0.5, 0.0> Band 8 range: 1.4142135623752834 at Vector3<0.0, 0.0, 0.0> to 1.8027756376524438 at Vector3<0.5, 0.0, 0.0> -total elapsed time for run: 0.9145171642303467 +total elapsed time for run: 3.6759824752807617 done -/tmp/meepFBAM2J/test_run_te_no_geometry-0: 0.92s +/tmp/meepYM7cP9/test_run_te_no_geometry-0: 3.68s -/tmp/meepFBAM2J/test_run_te_with_mu_material-0 +/tmp/meepYM7cP9/test_run_te_with_mu_material-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -76422,7 +76441,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0024056434631347656 +elapsed time for initialization: 0.013953924179077148 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -76840,7 +76859,7 @@ iteration 204: trace = 6.854300770958496 (9.20275e-11% change) Finished solving for bands 2 to 8 after 204 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.669987, 0.783178, 0.78318, 0.965522, 1.18154, 1.18154, 1.20597 -elapsed time for k point: 1.8770885467529297 +elapsed time for k point: 5.323273420333862 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -77209,7 +77228,7 @@ iteration 153: trace = 6.791967496517151 (9.80113e-11% change) Finished solving for bands 1 to 8 after 153 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0813996, 0.654814, 0.784954, 0.787051, 0.973107, 1.147, 1.15475, 1.23489 -elapsed time for k point: 1.8223519325256348 +elapsed time for k point: 6.958764553070068 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -77455,7 +77474,7 @@ iteration 106: trace = 6.760812143881644 (7.76406e-11% change) Finished solving for bands 1 to 8 after 106 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.161634, 0.615231, 0.789764, 0.798457, 0.982219, 1.11674, 1.12242, 1.27406 -elapsed time for k point: 1.3390302658081055 +elapsed time for k point: 3.893739938735962 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -77682,7 +77701,7 @@ iteration 101: trace = 6.801884535649956 (3.96305e-11% change) Finished solving for bands 1 to 8 after 101 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.238847, 0.561888, 0.796082, 0.816438, 0.967926, 1.09564, 1.12526, 1.31351 -elapsed time for k point: 0.6153922080993652 +elapsed time for k point: 8.923452377319336 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -78004,3237 +78023,3224 @@ linmin: converged after 4 iterations. iteration 152: trace = 6.776389595229094 (0.146229% change) linmin: converged after 4 iterations. - iteration 153: trace = 6.762501080820078 (0.205165% change) + iteration 153: trace = 6.762501080820075 (0.205165% change) linmin: converged after 4 iterations. iteration 154: trace = 6.753170385803704 (0.138072% change) linmin: converged after 4 iterations. - iteration 155: trace = 6.743925282478449 (0.136994% change) + iteration 155: trace = 6.743925282478452 (0.136994% change) linmin: converged after 4 iterations. - iteration 156: trace = 6.736994478099859 (0.102824% change) + iteration 156: trace = 6.736994478099864 (0.102824% change) linmin: converged after 4 iterations. - iteration 157: trace = 6.732878238745256 (0.0611177% change) + iteration 157: trace = 6.732878238745272 (0.0611177% change) linmin: converged after 4 iterations. - iteration 158: trace = 6.726657933453789 (0.0924297% change) + iteration 158: trace = 6.726657933453791 (0.0924297% change) linmin: converged after 4 iterations. - iteration 159: trace = 6.721195120311204 (0.0812444% change) - linmin: converged after 3 iterations. - iteration 160: trace = 6.717648620160629 (0.0527798% change) - linmin: converged after 9 iterations. - iteration 161: trace = 6.713194200918354 (0.0663312% change) + iteration 159: trace = 6.721195120311202 (0.0812444% change) + linmin: converged after 4 iterations. + iteration 160: trace = 6.717648620160626 (0.0527798% change) + linmin: converged after 4 iterations. + iteration 161: trace = 6.713194200918324 (0.0663312% change) linmin: converged after 4 iterations. - iteration 162: trace = 6.710505504937696 (0.0400589% change) + iteration 162: trace = 6.710505505507571 (0.0400589% change) linmin: converged after 3 iterations. - iteration 163: trace = 6.706901369151968 (0.0537233% change) + iteration 163: trace = 6.706901370255015 (0.0537233% change) linmin: converged after 4 iterations. - iteration 164: trace = 6.705010608085182 (0.0281953% change) + iteration 164: trace = 6.705010608124311 (0.0281953% change) linmin: converged after 3 iterations. - iteration 165: trace = 6.70188765506045 (0.0465873% change) + iteration 165: trace = 6.701887653654738 (0.0465873% change) linmin: converged after 3 iterations. - iteration 166: trace = 6.700031905898658 (0.0276938% change) + iteration 166: trace = 6.700031905240058 (0.0276938% change) linmin: converged after 3 iterations. - iteration 167: trace = 6.697510888054483 (0.037634% change) - linmin: converged after 4 iterations. - iteration 168: trace = 6.695584232456802 (0.0287709% change) + iteration 167: trace = 6.697510883943405 (0.0376341% change) linmin: converged after 3 iterations. - iteration 169: trace = 6.693804055526829 (0.0265909% change) + iteration 168: trace = 6.695584231985491 (0.0287708% change) linmin: converged after 3 iterations. - iteration 170: trace = 6.692039962871821 (0.0263576% change) - linmin: converged after 4 iterations. - iteration 171: trace = 6.690949988840293 (0.0162889% change) + iteration 169: trace = 6.693804050386154 (0.0265909% change) linmin: converged after 3 iterations. - iteration 172: trace = 6.689021225820898 (0.0288306% change) + iteration 170: trace = 6.692039961790896 (0.0263575% change) linmin: converged after 4 iterations. - iteration 173: trace = 6.688226203752949 (0.0118862% change) + iteration 171: trace = 6.690949984623433 (0.016289% change) linmin: converged after 3 iterations. - iteration 174: trace = 6.687474380827883 (0.0112416% change) + iteration 172: trace = 6.68902122164707 (0.0288306% change) + linmin: converged after 5 iterations. + iteration 173: trace = 6.688226203086087 (0.0118861% change) + linmin: converged after 3 iterations. + iteration 174: trace = 6.687474377184295 (0.0112417% change) linmin: converged after 3 iterations. - iteration 175: trace = 6.686715447178671 (0.0113492% change) + iteration 175: trace = 6.686715446510494 (0.0113492% change) linmin: converged after 3 iterations. - iteration 176: trace = 6.68595816141414 (0.0113259% change) + iteration 176: trace = 6.68595815685937 (0.0113259% change) linmin: converged after 3 iterations. - iteration 177: trace = 6.68527986567914 (0.0101456% change) + iteration 177: trace = 6.685279864678321 (0.0101455% change) linmin: converged after 3 iterations. - iteration 178: trace = 6.684926169510021 (0.00529081% change) + iteration 178: trace = 6.68492616710768 (0.00529083% change) large trace change predicted (0.0113286%) linmin: converged after 3 iterations. - iteration 179: trace = 6.684160014452743 (0.0114616% change) + iteration 179: trace = 6.684160010954856 (0.0114616% change) linmin: converged after 3 iterations. - iteration 180: trace = 6.68379530234466 (0.00545651% change) + iteration 180: trace = 6.683795301710827 (0.00545647% change) linmin: converged after 3 iterations. - iteration 181: trace = 6.683426312215122 (0.00552082% change) + iteration 181: trace = 6.683426309249661 (0.00552085% change) linmin: converged after 3 iterations. - iteration 182: trace = 6.683087980566226 (0.00506238% change) + iteration 182: trace = 6.683087980183506 (0.00506234% change) linmin: converged after 3 iterations. - iteration 183: trace = 6.68276361175373 (0.00485369% change) + iteration 183: trace = 6.682763608494613 (0.00485374% change) linmin: converged after 3 iterations. - iteration 184: trace = 6.682414515266442 (0.00522397% change) + iteration 184: trace = 6.68241451451494 (0.00522393% change) linmin: converged after 3 iterations. - iteration 185: trace = 6.682218187694787 (0.00293802% change) + iteration 185: trace = 6.682218185893361 (0.00293803% change) linmin: converged after 3 iterations. - iteration 186: trace = 6.681916581224351 (0.00451367% change) + iteration 186: trace = 6.681916579890395 (0.00451366% change) linmin: converged after 3 iterations. - iteration 187: trace = 6.681779641167005 (0.00204943% change) + iteration 187: trace = 6.681779640604578 (0.00204942% change) linmin: converged after 5 iterations. - iteration 188: trace = 6.681606953872663 (0.00258448% change) - linmin: converged after 4 iterations. - iteration 189: trace = 6.681488504563664 (0.00177278% change) + iteration 188: trace = 6.681606952405319 (0.0025845% change) linmin: converged after 3 iterations. - iteration 190: trace = 6.681358272366602 (0.00194917% change) - linmin: converged after 10 iterations. - iteration 191: trace = 6.681230235500497 (0.00191635% change) + iteration 189: trace = 6.681488504299757 (0.00177276% change) + linmin: converged after 3 iterations. + iteration 190: trace = 6.681358270711396 (0.00194919% change) + linmin: converged after 19 iterations. + iteration 191: trace = 6.681230235127352 (0.00191633% change) linmin: converged after 5 iterations. - iteration 192: trace = 6.6811288270835 (0.00151782% change) + iteration 192: trace = 6.681128825531117 (0.00151784% change) linmin: converged after 4 iterations. - iteration 193: trace = 6.680953874347516 (0.00261864% change) + iteration 193: trace = 6.680953873403051 (0.00261864% change) linmin: converged after 3 iterations. - iteration 194: trace = 6.680873367074792 (0.00120503% change) + iteration 194: trace = 6.680873366488424 (0.00120503% change) + linmin: converged after 8 iterations. + iteration 195: trace = 6.680765389287529 (0.00161623% change) linmin: converged after 5 iterations. - iteration 195: trace = 6.680765390544085 (0.00161622% change) - linmin: converged after 9 iterations. - iteration 196: trace = 6.680693385129812 (0.00107781% change) - linmin: converged after 6 iterations. - iteration 197: trace = 6.68062105366074 (0.0010827% change) - linmin: converged after 3 iterations. - iteration 198: trace = 6.680572671849443 (0.000724214% change) - linmin: converged after 3 iterations. - iteration 199: trace = 6.680536490133266 (0.000541597% change) + iteration 196: trace = 6.680693384687361 (0.0010778% change) + linmin: converged after 8 iterations. + iteration 197: trace = 6.680621052228344 (0.00108271% change) + linmin: converged after 4 iterations. + iteration 198: trace = 6.680572671609273 (0.000724196% change) + linmin: converged after 5 iterations. + iteration 199: trace = 6.680536488810626 (0.000541614% change) linmin: converged after 3 iterations. - iteration 200: trace = 6.680481376728336 (0.000824988% change) + iteration 200: trace = 6.680481376118935 (0.000824977% change) linmin: converged after 5 iterations. - iteration 201: trace = 6.680455500315117 (0.000387344% change) + iteration 201: trace = 6.680455499665584 (0.000387345% change) linmin: converged after 3 iterations. - iteration 202: trace = 6.680415642440067 (0.000596636% change) + iteration 202: trace = 6.68041564127453 (0.000596644% change) linmin: converged after 3 iterations. - iteration 203: trace = 6.680384072694054 (0.000472573% change) + iteration 203: trace = 6.680384072110439 (0.000472564% change) linmin: converged after 3 iterations. - iteration 204: trace = 6.680340624959269 (0.00065038% change) + iteration 204: trace = 6.680340622965251 (0.000650401% change) linmin: converged after 3 iterations. - iteration 205: trace = 6.680309707236553 (0.000462818% change) - linmin: converged after 4 iterations. - iteration 206: trace = 6.680284460794091 (0.000377924% change) + iteration 205: trace = 6.680309706798488 (0.000462794% change) linmin: converged after 3 iterations. - iteration 207: trace = 6.680246429982121 (0.000569301% change) + iteration 206: trace = 6.680284458954871 (0.000377945% change) linmin: converged after 3 iterations. - iteration 208: trace = 6.680230558103617 (0.000237594% change) + iteration 207: trace = 6.680246429181477 (0.000569285% change) + linmin: converged after 5 iterations. + iteration 208: trace = 6.680230557518507 (0.000237591% change) linmin: converged after 3 iterations. - iteration 209: trace = 6.680212665706824 (0.000267841% change) + iteration 209: trace = 6.680212664956146 (0.000267844% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 210: trace = 6.680199266929479 (0.000200574% change) + iteration 210: trace = 6.680199266028111 (0.000200577% change) + linmin: converged after 4 iterations. + iteration 211: trace = 6.680176330009624 (0.000343344% change) linmin: converged after 3 iterations. - iteration 211: trace = 6.680176329495439 (0.000343365% change) + iteration 212: trace = 6.680157131936122 (0.000287389% change) + linmin: converged after 4 iterations. + iteration 213: trace = 6.680148385961573 (0.000130925% change) + large trace change predicted (0.0002685%) linmin: converged after 3 iterations. - iteration 212: trace = 6.680157132337356 (0.000287375% change) - linmin: converged after 6 iterations. - iteration 213: trace = 6.680148386202022 (0.000130927% change) - large trace change predicted (0.000268503%) + iteration 214: trace = 6.680130453617168 (0.000268443% change) + linmin: converged after 5 iterations. + iteration 215: trace = 6.680117119527826 (0.000199608% change) + linmin: converged after 4 iterations. + iteration 216: trace = 6.68011165523421 (8.17994e-05% change) linmin: converged after 3 iterations. - iteration 214: trace = 6.680130453713534 (0.000268445% change) + iteration 217: trace = 6.680105070060253 (9.85788e-05% change) linmin: converged after 3 iterations. - iteration 215: trace = 6.680117119837281 (0.000199605% change) + iteration 218: trace = 6.680099229064786 (8.74387e-05% change) + linmin: converged after 9 iterations. + iteration 219: trace = 6.680096911225478 (3.46977e-05% change) linmin: converged after 4 iterations. - iteration 216: trace = 6.680111655384402 (8.18018e-05% change) + iteration 220: trace = 6.680092842385695 (6.09099e-05% change) + linmin: converged after 3 iterations. + iteration 221: trace = 6.680089179732932 (5.48294e-05% change) linmin: converged after 4 iterations. - iteration 217: trace = 6.68010507011362 (9.85803e-05% change) + iteration 222: trace = 6.680087434299887 (2.61289e-05% change) + large trace change predicted (5.58737e-05%) linmin: converged after 3 iterations. - iteration 218: trace = 6.680099229256731 (8.74366e-05% change) + iteration 223: trace = 6.680083701498131 (5.58796e-05% change) linmin: converged after 3 iterations. - iteration 219: trace = 6.680096911351662 (3.46987e-05% change) - linmin: converged after 5 iterations. - iteration 220: trace = 6.680092842384724 (6.09118e-05% change) + iteration 224: trace = 6.680080072951409 (5.43189e-05% change) + linmin: converged after 4 iterations. + iteration 225: trace = 6.680078801599461 (1.9032e-05% change) linmin: converged after 3 iterations. - iteration 221: trace = 6.680089179833528 (5.48279e-05% change) + iteration 226: trace = 6.680076350868536 (3.66872e-05% change) linmin: converged after 4 iterations. - iteration 222: trace = 6.680087434377293 (2.61292e-05% change) - large trace change predicted (5.58738e-05%) + iteration 227: trace = 6.680074690080565 (2.48618e-05% change) + linmin: converged after 9 iterations. + iteration 228: trace = 6.680073351032185 (2.00454e-05% change) linmin: converged after 3 iterations. - iteration 223: trace = 6.680083701568315 (5.58797e-05% change) + iteration 229: trace = 6.680072854503119 (7.43299e-06% change) linmin: converged after 3 iterations. - iteration 224: trace = 6.680080072969977 (5.43197e-05% change) - linmin: converged after 4 iterations. - iteration 225: trace = 6.680078801637671 (1.90317e-05% change) - linmin: converged after 7 iterations. - iteration 226: trace = 6.680076350837193 (3.66882e-05% change) + iteration 230: trace = 6.68007209099912 (1.14296e-05% change) linmin: converged after 3 iterations. - iteration 227: trace = 6.680074690109035 (2.48609e-05% change) - linmin: converged after 8 iterations. - iteration 228: trace = 6.680073351070969 (2.00453e-05% change) + iteration 231: trace = 6.680071248553808 (1.26113e-05% change) + linmin: converged after 5 iterations. + iteration 232: trace = 6.68007096020888 (4.31649e-06% change) + large trace change predicted (1.18528e-05%) linmin: converged after 3 iterations. - iteration 229: trace = 6.68007285452746 (7.4332e-06% change) + iteration 233: trace = 6.680070168333757 (1.18543e-05% change) linmin: converged after 3 iterations. - iteration 230: trace = 6.680072090994439 (1.143e-05% change) - linmin: converged after 4 iterations. - iteration 231: trace = 6.680071248584382 (1.26108e-05% change) + iteration 234: trace = 6.680069654245933 (7.69584e-06% change) linmin: converged after 3 iterations. - iteration 232: trace = 6.680070960238667 (4.31651e-06% change) - large trace change predicted (1.18534e-05%) - linmin: converged after 5 iterations. - iteration 233: trace = 6.680070168326894 (1.18548e-05% change) - linmin: converged after 19 iterations. - iteration 234: trace = 6.68006965411633 (7.69768e-06% change) - linmin: converged after 4 iterations. - iteration 235: trace = 6.680069400433313 (3.79761e-06% change) + iteration 235: trace = 6.680069400467938 (3.79903e-06% change) + linmin: converged after 3 iterations. + iteration 236: trace = 6.680069104628129 (4.42869e-06% change) + linmin: converged after 3 iterations. + iteration 237: trace = 6.680068901394954 (3.04238e-06% change) + linmin: converged after 7 iterations. + iteration 238: trace = 6.68006881640772 (1.27225e-06% change) linmin: converged after 4 iterations. - iteration 236: trace = 6.680069104629979 (4.42815e-06% change) + iteration 239: trace = 6.680068659756556 (2.34505e-06% change) + linmin: converged after 11 iterations. + iteration 240: trace = 6.680068550664888 (1.63309e-06% change) linmin: converged after 4 iterations. - iteration 237: trace = 6.680068901432917 (3.04184e-06% change) + iteration 241: trace = 6.680068504921119 (6.8478e-07% change) linmin: converged after 4 iterations. - iteration 238: trace = 6.680068816419869 (1.27264e-06% change) - linmin: converged after 6 iterations. - iteration 239: trace = 6.680068659755051 (2.34526e-06% change) + iteration 242: trace = 6.680068425445534 (1.18974e-06% change) linmin: converged after 5 iterations. - iteration 240: trace = 6.680068550683506 (1.63279e-06% change) - linmin: converged after 14 iterations. - iteration 241: trace = 6.680068504970169 (6.84324e-07% change) - linmin: converged after 6 iterations. - iteration 242: trace = 6.680068425446491 (1.19046e-06% change) - linmin: converged after 7 iterations. - iteration 243: trace = 6.680068372313352 (7.95398e-07% change) + iteration 243: trace = 6.680068372309567 (7.9544e-07% change) linmin: converged after 4 iterations. - iteration 244: trace = 6.680068349511027 (3.41349e-07% change) + iteration 244: trace = 6.68006834950997 (3.41308e-07% change) linmin: converged after 3 iterations. - iteration 245: trace = 6.680068316252574 (4.97876e-07% change) - linmin: converged after 7 iterations. - iteration 246: trace = 6.680068281840759 (5.15142e-07% change) - linmin: converged after 4 iterations. - iteration 247: trace = 6.680068263861698 (2.69145e-07% change) + iteration 245: trace = 6.680068316253641 (4.97844e-07% change) + linmin: converged after 3 iterations. + iteration 246: trace = 6.680068281843501 (5.15117e-07% change) + linmin: converged after 8 iterations. + iteration 247: trace = 6.680068263937255 (2.68055e-07% change) linmin: converged after 5 iterations. - iteration 248: trace = 6.680068250316288 (2.02774e-07% change) - linmin: converged after 7 iterations. - iteration 249: trace = 6.680068235011274 (2.29115e-07% change) + iteration 248: trace = 6.680068250330845 (2.03687e-07% change) + linmin: converged after 5 iterations. + iteration 249: trace = 6.680068235014073 (2.29291e-07% change) + linmin: converged after 5 iterations. + iteration 250: trace = 6.680068219577296 (2.31087e-07% change) linmin: converged after 5 iterations. - iteration 250: trace = 6.68006821953699 (2.31649e-07% change) + iteration 251: trace = 6.680068209701298 (1.47843e-07% change) linmin: converged after 4 iterations. - iteration 251: trace = 6.680068209700503 (1.47251e-07% change) + iteration 252: trace = 6.680068201057148 (1.29402e-07% change) linmin: converged after 4 iterations. - iteration 252: trace = 6.680068201055386 (1.29417e-07% change) + iteration 253: trace = 6.680068196844695 (6.306e-08% change) + linmin: converged after 6 iterations. + iteration 254: trace = 6.680068194298988 (3.8109e-08% change) + linmin: converged after 6 iterations. + iteration 255: trace = 6.680068189734076 (6.83363e-08% change) linmin: converged after 4 iterations. - iteration 253: trace = 6.680068196815148 (6.3476e-08% change) + iteration 256: trace = 6.680068185375805 (6.52429e-08% change) linmin: converged after 4 iterations. - iteration 254: trace = 6.68006819428233 (3.7916e-08% change) + iteration 257: trace = 6.680068184273248 (1.65052e-08% change) linmin: converged after 4 iterations. - iteration 255: trace = 6.680068189733394 (6.80972e-08% change) - linmin: converged after 7 iterations. - iteration 256: trace = 6.680068185326181 (6.59756e-08% change) - linmin: converged after 6 iterations. - iteration 257: trace = 6.680068184115238 (1.81277e-08% change) + iteration 258: trace = 6.680068182522309 (2.62114e-08% change) + linmin: converged after 15 iterations. + iteration 259: trace = 6.68006818105756 (2.19271e-08% change) linmin: converged after 4 iterations. - iteration 258: trace = 6.680068182525833 (2.37932e-08% change) - linmin: converged after 7 iterations. - iteration 259: trace = 6.680068181099807 (2.13475e-08% change) + iteration 260: trace = 6.680068180494168 (8.43394e-09% change) linmin: converged after 4 iterations. - iteration 260: trace = 6.680068180538626 (8.40083e-09% change) + iteration 261: trace = 6.680068179768361 (1.08653e-08% change) linmin: converged after 4 iterations. - iteration 261: trace = 6.680068179768131 (1.15342e-08% change) + iteration 262: trace = 6.680068179147947 (9.28753e-09% change) linmin: converged after 4 iterations. - iteration 262: trace = 6.680068179150874 (9.24029e-09% change) + iteration 263: trace = 6.680068178733466 (6.20475e-09% change) linmin: converged after 4 iterations. - iteration 263: trace = 6.68006817875833 (5.87634e-09% change) + iteration 264: trace = 6.680068178533025 (3.00058e-09% change) + large trace change predicted (6.16407e-09%) linmin: converged after 4 iterations. - iteration 264: trace = 6.680068178534971 (3.34367e-09% change) - linmin: converged after 22 iterations. - iteration 265: trace = 6.680068178135892 (5.97418e-09% change) + iteration 265: trace = 6.680068178121238 (6.16441e-09% change) linmin: converged after 4 iterations. - iteration 266: trace = 6.680068178021659 (1.71006e-09% change) - large trace change predicted (3.85974e-09%) + iteration 266: trace = 6.680068177961954 (2.38447e-09% change) linmin: converged after 4 iterations. - iteration 267: trace = 6.680068177763815 (3.85991e-09% change) - linmin: converged after 5 iterations. - iteration 268: trace = 6.680068177602221 (2.41904e-09% change) - linmin: converged after 9 iterations. - iteration 269: trace = 6.680068177493695 (1.62463e-09% change) - linmin: converged after 7 iterations. - iteration 270: trace = 6.680068177432303 (9.19029e-10% change) - linmin: converged after 15 iterations. - iteration 271: trace = 6.680068177338072 (1.41063e-09% change) - linmin: converged after 4 iterations. - iteration 272: trace = 6.680068177272095 (9.87663e-10% change) + iteration 267: trace = 6.680068177761544 (3.00012e-09% change) linmin: converged after 4 iterations. - iteration 273: trace = 6.680068177245388 (3.99796e-10% change) - linmin: converged after 15 iterations. - iteration 274: trace = 6.680068177203003 (6.34509e-10% change) - linmin: converged after 15 iterations. - iteration 275: trace = 6.680068177157596 (6.79742e-10% change) + iteration 268: trace = 6.680068177602848 (2.37565e-09% change) + linmin: converged after 13 iterations. + iteration 269: trace = 6.680068177506453 (1.44302e-09% change) + linmin: converged after 3 iterations. + iteration 270: trace = 6.680068177433323 (1.09476e-09% change) linmin: converged after 4 iterations. - iteration 276: trace = 6.680068177145132 (1.86582e-10% change) - large trace change predicted (3.75195e-10%) + iteration 271: trace = 6.680068177338332 (1.422e-09% change) + linmin: converged after 16 iterations. + iteration 272: trace = 6.680068177279097 (8.86747e-10% change) + linmin: converged after 3 iterations. + iteration 273: trace = 6.680068177249511 (4.42888e-10% change) linmin: converged after 4 iterations. - iteration 277: trace = 6.680068177120065 (3.75252e-10% change) + iteration 274: trace = 6.680068177203202 (6.93251e-10% change) + linmin: converged after 15 iterations. + iteration 275: trace = 6.680068177160675 (6.36623e-10% change) + linmin: converged after 5 iterations. + iteration 276: trace = 6.680068177145829 (2.22242e-10% change) linmin: converged after 6 iterations. - iteration 278: trace = 6.680068177107303 (1.91036e-10% change) - linmin: converged after 9 iterations. - iteration 279: trace = 6.680068177097761 (1.42852e-10% change) + iteration 277: trace = 6.680068177120615 (3.77445e-10% change) + linmin: converged after 2 iterations. + iteration 278: trace = 6.680068177111693 (1.33571e-10% change) + linmin: converged after 13 iterations. + iteration 279: trace = 6.680068177098545 (1.9682e-10% change) resetting CG direction... - linmin: converged after 9 iterations. - iteration 280: trace = 6.680068177092473 (7.91641e-11% change) + linmin: converged after 4 iterations. + iteration 280: trace = 6.680068177092141 (9.58638e-11% change) Finished solving for bands 1 to 8 after 280 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.307852, 0.505558, 0.80155, 0.837884, 0.938877, 1.07767, 1.16248, 1.26133 -elapsed time for k point: 2.7406210899353027 +elapsed time for k point: 9.004782915115356 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.654587455311328 (0.0686633% change) + iteration 1: trace = 6.654587473689109 (0.0686629% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.650159760210607 (0.0665581% change) + iteration 2: trace = 6.650159753500438 (0.0665585% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.648179164838401 (0.0297871% change) + iteration 3: trace = 6.648179168070059 (0.029787% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.64753416259331 (0.00970241% change) + iteration 4: trace = 6.647534184460929 (0.00970213% change) linmin: converged after 3 iterations. - iteration 5: trace = 6.6469666136075 (0.0085381% change) + iteration 5: trace = 6.646966615404791 (0.0085384% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.645994018177636 (0.0146332% change) - linmin: converged after 3 iterations. - iteration 7: trace = 6.64530472666308 (0.0103721% change) + iteration 6: trace = 6.645994017622721 (0.0146333% change) + linmin: converged after 5 iterations. + iteration 7: trace = 6.645304729701829 (0.010372% change) linmin: converged after 3 iterations. - iteration 8: trace = 6.644933052356651 (0.00559319% change) + iteration 8: trace = 6.644933056210284 (0.00559318% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.644423335856935 (0.00767105% change) + iteration 9: trace = 6.644423335852698 (0.00767111% change) linmin: converged after 3 iterations. - iteration 10: trace = 6.64420115647265 (0.0033439% change) + iteration 10: trace = 6.644201156406162 (0.0033439% change) linmin: converged after 3 iterations. - iteration 11: trace = 6.643990275840968 (0.00317396% change) + iteration 11: trace = 6.643990279910868 (0.00317389% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.643843510252407 (0.00220902% change) - linmin: converged after 3 iterations. - iteration 13: trace = 6.643564751930795 (0.00419583% change) + iteration 12: trace = 6.643843516962854 (0.00220898% change) + linmin: converged after 5 iterations. + iteration 13: trace = 6.64356475664805 (0.00419586% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.64327911203505 (0.00429959% change) + iteration 14: trace = 6.643279223213847 (0.00429799% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.64307162272011 (0.00312335% change) + iteration 15: trace = 6.64307162450148 (0.00312499% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.642974799946697 (0.00145751% change) + iteration 16: trace = 6.64297479951876 (0.00145754% change) linmin: converged after 4 iterations. - iteration 17: trace = 6.642909147828732 (0.000988299% change) + iteration 17: trace = 6.642909148385201 (0.000988284% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.642890167027224 (0.000285731% change) - linmin: converged after 5 iterations. - iteration 19: trace = 6.642868866277831 (0.000320655% change) - linmin: converged after 3 iterations. - iteration 20: trace = 6.642841255990717 (0.000415639% change) - linmin: converged after 4 iterations. - iteration 21: trace = 6.642822870559128 (0.000276771% change) + iteration 18: trace = 6.642890172549851 (0.000285656% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.642805065880108 (0.000268029% change) + iteration 19: trace = 6.642868866693247 (0.000320732% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.64279144083442 (0.00020511% change) + iteration 20: trace = 6.642841257630105 (0.00041562% change) + linmin: converged after 7 iterations. + iteration 21: trace = 6.642822878207463 (0.000276681% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.642785631391333 (8.74549e-05% change) + iteration 22: trace = 6.642805066181122 (0.00026814% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.642782971983666 (4.00345e-05% change) - linmin: converged after 4 iterations. - iteration 26: trace = 6.642780010618989 (4.45802e-05% change) + iteration 23: trace = 6.642791440748623 (0.000205116% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.64277821577196 (2.70195e-05% change) + iteration 24: trace = 6.642785630165085 (8.74721e-05% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.642777033771829 (1.77938e-05% change) - large trace change predicted (3.72453e-05%) + iteration 25: trace = 6.642782971944859 (4.00167e-05% change) linmin: converged after 4 iterations. - iteration 29: trace = 6.642774560640914 (3.72304e-05% change) + iteration 26: trace = 6.642780010487694 (4.45816e-05% change) linmin: converged after 3 iterations. - iteration 30: trace = 6.642773633138377 (1.39626e-05% change) + iteration 27: trace = 6.642778215782385 (2.70174e-05% change) linmin: converged after 3 iterations. - iteration 31: trace = 6.642772722826313 (1.37038e-05% change) - linmin: converged after 4 iterations. - iteration 32: trace = 6.642771828262404 (1.34667e-05% change) - linmin: converged after 4 iterations. - iteration 33: trace = 6.64277087576031 (1.43389e-05% change) + iteration 28: trace = 6.642777033708898 (1.77949e-05% change) + large trace change predicted (3.72446e-05%) linmin: converged after 5 iterations. - iteration 34: trace = 6.642770553794994 (4.84685e-06% change) + iteration 29: trace = 6.642774560627688 (3.72296e-05% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.642770128430119 (6.40343e-06% change) + iteration 30: trace = 6.642773633112364 (1.39628e-05% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.642769885778785 (3.65286e-06% change) + iteration 31: trace = 6.642772722801835 (1.37038e-05% change) linmin: converged after 4 iterations. - iteration 37: trace = 6.642769776764544 (1.6411e-06% change) + iteration 32: trace = 6.642771828223156 (1.34669e-05% change) linmin: converged after 3 iterations. - iteration 38: trace = 6.642769636191611 (2.11618e-06% change) - linmin: converged after 2 iterations. - iteration 39: trace = 6.642769529879722 (1.60042e-06% change) - linmin: converged after 7 iterations. - iteration 40: trace = 6.64276948230084 (7.16251e-07% change) + iteration 33: trace = 6.642770875717687 (1.4339e-05% change) + linmin: converged after 3 iterations. + iteration 34: trace = 6.642770553609214 (4.84901e-06% change) + linmin: converged after 5 iterations. + iteration 35: trace = 6.642770128424434 (6.40071e-06% change) + linmin: converged after 3 iterations. + iteration 36: trace = 6.642769885743741 (3.65331e-06% change) + linmin: converged after 5 iterations. + iteration 37: trace = 6.642769776756667 (1.64069e-06% change) + linmin: converged after 3 iterations. + iteration 38: trace = 6.642769636192451 (2.11605e-06% change) linmin: converged after 2 iterations. - iteration 41: trace = 6.642769417347594 (9.77804e-07% change) + iteration 39: trace = 6.64276952985813 (1.60075e-06% change) linmin: converged after 3 iterations. - iteration 42: trace = 6.642769380718568 (5.51412e-07% change) + iteration 40: trace = 6.64276948221908 (7.17156e-07% change) linmin: converged after 2 iterations. - iteration 43: trace = 6.642769352276503 (4.28166e-07% change) - linmin: converged after 8 iterations. - iteration 44: trace = 6.642769335009672 (2.59934e-07% change) + iteration 41: trace = 6.642769417339405 (9.76696e-07% change) + linmin: converged after 3 iterations. + iteration 42: trace = 6.6427693807117 (5.51392e-07% change) + linmin: converged after 3 iterations. + iteration 43: trace = 6.642769352213377 (4.29013e-07% change) linmin: converged after 4 iterations. - iteration 45: trace = 6.642769308412368 (4.00395e-07% change) - linmin: converged after 10 iterations. - iteration 46: trace = 6.642769295594344 (1.92962e-07% change) - linmin: converged after 10 iterations. - iteration 47: trace = 6.642769286031895 (1.43953e-07% change) + iteration 44: trace = 6.64276933500741 (2.59018e-07% change) linmin: converged after 4 iterations. - iteration 48: trace = 6.642769278113336 (1.19206e-07% change) + iteration 45: trace = 6.642769308410065 (4.00395e-07% change) linmin: converged after 4 iterations. - iteration 49: trace = 6.642769268636345 (1.42666e-07% change) - linmin: converged after 6 iterations. - iteration 50: trace = 6.642769264678964 (5.95743e-08% change) - linmin: converged after 2 iterations. - iteration 51: trace = 6.642769258347661 (9.53112e-08% change) + iteration 46: trace = 6.64276929558259 (1.93104e-07% change) + linmin: converged after 15 iterations. + iteration 47: trace = 6.642769286017307 (1.43995e-07% change) + linmin: converged after 3 iterations. + iteration 48: trace = 6.642769278110246 (1.19033e-07% change) linmin: converged after 4 iterations. - iteration 52: trace = 6.642769254860999 (5.24881e-08% change) + iteration 49: trace = 6.642769268633557 (1.42662e-07% change) linmin: converged after 4 iterations. - iteration 53: trace = 6.642769253450789 (2.12293e-08% change) - linmin: converged after 6 iterations. - iteration 54: trace = 6.642769251332606 (3.1887e-08% change) - linmin: converged after 8 iterations. - iteration 55: trace = 6.642769250050419 (1.9302e-08% change) - linmin: converged after 7 iterations. - iteration 56: trace = 6.6427692492726 (1.17093e-08% change) + iteration 50: trace = 6.642769264678993 (5.95319e-08% change) linmin: converged after 4 iterations. - iteration 57: trace = 6.642769248105801 (1.7565e-08% change) - linmin: converged after 32 iterations. - iteration 58: trace = 6.642769246923345 (1.78006e-08% change) - linmin: converged after 2 iterations. - iteration 59: trace = 6.642769246437547 (7.31319e-09% change) + iteration 51: trace = 6.642769258340143 (9.54248e-08% change) linmin: converged after 4 iterations. - iteration 60: trace = 6.642769246055699 (5.74833e-09% change) - linmin: converged after 19 iterations. - iteration 61: trace = 6.642769245798688 (3.86904e-09% change) - linmin: converged after 26 iterations. - iteration 62: trace = 6.642769245596893 (3.03781e-09% change) + iteration 52: trace = 6.642769254869387 (5.22486e-08% change) + linmin: converged after 3 iterations. + iteration 53: trace = 6.642769253457879 (2.12488e-08% change) linmin: converged after 4 iterations. - iteration 63: trace = 6.642769245361455 (3.54427e-09% change) + iteration 54: trace = 6.642769251332982 (3.19881e-08% change) linmin: converged after 5 iterations. - iteration 64: trace = 6.642769245059515 (4.54539e-09% change) + iteration 55: trace = 6.642769250070252 (1.90091e-08% change) + linmin: converged after 4 iterations. + iteration 56: trace = 6.642769249311944 (1.14155e-08% change) + linmin: converged after 4 iterations. + iteration 57: trace = 6.642769248104532 (1.81763e-08% change) + linmin: converged after 4 iterations. + iteration 58: trace = 6.642769246932681 (1.7641e-08% change) linmin: converged after 24 iterations. - iteration 65: trace = 6.64276924497741 (1.23601e-09% change) - linmin: converged after 14 iterations. - iteration 66: trace = 6.642769244866003 (1.67713e-09% change) - linmin: converged after 5 iterations. - iteration 67: trace = 6.642769244785121 (1.21759e-09% change) + iteration 59: trace = 6.642769246510039 (6.36244e-09% change) + linmin: converged after 7 iterations. + iteration 60: trace = 6.642769246056337 (6.83e-09% change) linmin: converged after 8 iterations. - iteration 68: trace = 6.642769244740458 (6.72354e-10% change) - linmin: converged after 14 iterations. - iteration 69: trace = 6.642769244697033 (6.53716e-10% change) - resetting CG direction... - linmin: converged after 11 iterations. - iteration 70: trace = 6.64276924467363 (3.52302e-10% change) - linmin: converged after 15 iterations. - iteration 71: trace = 6.642769244658356 (2.29934e-10% change) + iteration 61: trace = 6.642769245799185 (3.87116e-09% change) + linmin: converged after 5 iterations. + iteration 62: trace = 6.642769245599225 (3.01019e-09% change) linmin: converged after 6 iterations. - iteration 72: trace = 6.64276924463728 (3.17284e-10% change) - linmin: converged after 11 iterations. - iteration 73: trace = 6.642769244619855 (2.62318e-10% change) + iteration 63: trace = 6.642769245362293 (3.56677e-09% change) linmin: converged after 4 iterations. - iteration 74: trace = 6.64276924460999 (1.48507e-10% change) + iteration 64: trace = 6.642769245060769 (4.53912e-09% change) + linmin: converged after 4 iterations. + iteration 65: trace = 6.64276924497992 (1.2171e-09% change) + linmin: converged after 3 iterations. + iteration 66: trace = 6.642769244865909 (1.71632e-09% change) + linmin: converged after 3 iterations. + iteration 67: trace = 6.642769244785438 (1.21142e-09% change) + linmin: converged after 2 iterations. + iteration 68: trace = 6.642769244741226 (6.65562e-10% change) + linmin: converged after 16 iterations. + iteration 69: trace = 6.64276924469701 (6.65629e-10% change) + resetting CG direction... + linmin: converged after 2 iterations. + iteration 70: trace = 6.642769244673424 (3.55056e-10% change) + linmin: converged after 16 iterations. + iteration 71: trace = 6.642769244658249 (2.2845e-10% change) + linmin: converged after 6 iterations. + iteration 72: trace = 6.642769244637283 (3.15613e-10% change) linmin: converged after 9 iterations. - iteration 75: trace = 6.642769244598637 (1.70903e-10% change) + iteration 73: trace = 6.642769244619499 (2.6772e-10% change) linmin: converged after 4 iterations. - iteration 76: trace = 6.64276924458175 (2.54215e-10% change) + iteration 74: trace = 6.642769244609692 (1.47638e-10% change) + linmin: converged after 4 iterations. + iteration 75: trace = 6.642769244598619 (1.66691e-10% change) linmin: converged after 3 iterations. - iteration 77: trace = 6.642769244576464 (7.95685e-11% change) + iteration 76: trace = 6.642769244581716 (2.54456e-10% change) + linmin: converged after 17 iterations. + iteration 77: trace = 6.642769244576439 (7.94481e-11% change) Finished solving for bands 1 to 8 after 77 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.344122, 0.473282, 0.803737, 0.850595, 0.922321, 1.07128, 1.20345, 1.21829 -elapsed time for k point: 0.5663411617279053 +elapsed time for k point: 3.8357510566711426 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.687429231511185 (0.117813% change) + iteration 1: trace = 6.687429231640419 (0.117813% change) linmin: converged after 3 iterations. - iteration 2: trace = 6.682646875626627 (0.0715382% change) - linmin: converged after 4 iterations. - iteration 3: trace = 6.679627759254707 (0.0451887% change) + iteration 2: trace = 6.682646867031265 (0.0715383% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.674424623045876 (0.077926% change) + iteration 3: trace = 6.679627759806239 (0.0451885% change) + linmin: converged after 5 iterations. + iteration 4: trace = 6.674424626067543 (0.0779259% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.670593818216934 (0.0574118% change) + iteration 5: trace = 6.670593887939423 (0.0574108% change) linmin: converged after 3 iterations. - iteration 6: trace = 6.669532380670411 (0.0159135% change) + iteration 6: trace = 6.669532519250804 (0.0159124% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.668698883194505 (0.0124979% change) + iteration 7: trace = 6.668698910283753 (0.0124995% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.667450150690025 (0.018727% change) + iteration 8: trace = 6.667450154203845 (0.0187274% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.66685421691059 (0.00893836% change) + iteration 9: trace = 6.666854298069175 (0.00893719% change) linmin: converged after 3 iterations. - iteration 10: trace = 6.666561020957688 (0.00439791% change) - large trace change predicted (0.0103226%) - linmin: converged after 4 iterations. - iteration 11: trace = 6.665873832486198 (0.0103085% change) + iteration 10: trace = 6.666561044023348 (0.00439878% change) + large trace change predicted (0.0103227%) linmin: converged after 3 iterations. - iteration 12: trace = 6.66534367843415 (0.00795357% change) - linmin: converged after 5 iterations. - iteration 13: trace = 6.664960567151565 (0.00574798% change) + iteration 11: trace = 6.665873849220906 (0.0103086% change) + linmin: converged after 3 iterations. + iteration 12: trace = 6.665343892343184 (0.00795061% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.66447182671495 (0.00733325% change) + iteration 13: trace = 6.664960722616507 (0.00574885% change) linmin: converged after 4 iterations. - iteration 15: trace = 6.66434339982356 (0.00192706% change) + iteration 14: trace = 6.664471827485924 (0.00733557% change) + linmin: converged after 5 iterations. + iteration 15: trace = 6.664343409130835 (0.00192693% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.66423537972366 (0.00162088% change) + iteration 16: trace = 6.664235402926991 (0.00162067% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.664099941917526 (0.00203233% change) + iteration 17: trace = 6.664099943254497 (0.00203266% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.663928212821615 (0.00257696% change) + iteration 18: trace = 6.663928209547941 (0.00257703% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.663861709370718 (0.000997967% change) + iteration 19: trace = 6.663861687818067 (0.000998241% change) linmin: converged after 4 iterations. - iteration 20: trace = 6.663812777113738 (0.000734295% change) + iteration 20: trace = 6.663812771949349 (0.00073405% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.663735503528859 (0.00115961% change) + iteration 21: trace = 6.663735502864748 (0.00115954% change) + linmin: converged after 5 iterations. + iteration 22: trace = 6.66367466614615 (0.000912956% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.663674701397493 (0.000912437% change) + iteration 23: trace = 6.663634526974308 (0.00060236% change) + linmin: converged after 7 iterations. + iteration 24: trace = 6.663593038759096 (0.000622608% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.663634535229166 (0.000602765% change) - linmin: converged after 6 iterations. - iteration 24: trace = 6.663593038411381 (0.000622737% change) + iteration 25: trace = 6.663573597875551 (0.000291748% change) + linmin: converged after 5 iterations. + iteration 26: trace = 6.663564028497367 (0.000143607% change) + linmin: converged after 9 iterations. + iteration 27: trace = 6.66354904793401 (0.000224813% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.663573597485097 (0.000291749% change) + iteration 28: trace = 6.663543235825781 (8.72225e-05% change) linmin: converged after 3 iterations. - iteration 26: trace = 6.663564028806269 (0.000143597% change) + iteration 29: trace = 6.66353963112206 (5.40959e-05% change) + linmin: converged after 5 iterations. + iteration 30: trace = 6.663536020928598 (5.41783e-05% change) + large trace change predicted (0.000126931%) linmin: converged after 3 iterations. - iteration 27: trace = 6.663549047974307 (0.000224817% change) + iteration 31: trace = 6.663527560499054 (0.000126966% change) linmin: converged after 4 iterations. - iteration 28: trace = 6.663543234598157 (8.72415e-05% change) + iteration 32: trace = 6.663522796309925 (7.14965e-05% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.663539629620816 (5.41e-05% change) + iteration 33: trace = 6.663519837202252 (4.44076e-05% change) linmin: converged after 3 iterations. - iteration 30: trace = 6.663536020747423 (5.41585e-05% change) - large trace change predicted (0.000126928%) + iteration 34: trace = 6.663516772772216 (4.59882e-05% change) linmin: converged after 4 iterations. - iteration 31: trace = 6.663527560554203 (0.000126963% change) - linmin: converged after 12 iterations. - iteration 32: trace = 6.663522796841909 (7.14894e-05% change) + iteration 35: trace = 6.663513850280391 (4.38581e-05% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.663519837331688 (4.44136e-05% change) - linmin: converged after 4 iterations. - iteration 34: trace = 6.663516772751093 (4.59904e-05% change) - linmin: converged after 17 iterations. - iteration 35: trace = 6.663513849617122 (4.38677e-05% change) + iteration 36: trace = 6.663512817819473 (1.54942e-05% change) + large trace change predicted (3.44727e-05%) + linmin: converged after 5 iterations. + iteration 37: trace = 6.66351052050736 (3.4476e-05% change) + linmin: converged after 3 iterations. + iteration 38: trace = 6.663509473943975 (1.57059e-05% change) + linmin: converged after 2 iterations. + iteration 39: trace = 6.663509059441019 (6.22049e-06% change) + large trace change predicted (1.53072e-05%) linmin: converged after 4 iterations. - iteration 36: trace = 6.663512817242067 (1.5493e-05% change) - large trace change predicted (3.44646e-05%) + iteration 40: trace = 6.663508039374552 (1.53082e-05% change) linmin: converged after 4 iterations. - iteration 37: trace = 6.663510520469217 (3.44679e-05% change) + iteration 41: trace = 6.663507363208089 (1.01473e-05% change) linmin: converged after 3 iterations. - iteration 38: trace = 6.663509473661299 (1.57096e-05% change) + iteration 42: trace = 6.663506896333666 (7.00644e-06% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.663509059368947 (6.21733e-06% change) - large trace change predicted (1.53076e-05%) + iteration 43: trace = 6.663506558684439 (5.06714e-06% change) linmin: converged after 3 iterations. - iteration 40: trace = 6.663508039277591 (1.53086e-05% change) - linmin: converged after 8 iterations. - iteration 41: trace = 6.663507363532601 (1.0141e-05% change) + iteration 44: trace = 6.663506414193118 (2.1684e-06% change) linmin: converged after 3 iterations. - iteration 42: trace = 6.663506896337038 (7.01126e-06% change) + iteration 45: trace = 6.663506331223576 (1.24513e-06% change) linmin: converged after 4 iterations. - iteration 43: trace = 6.663506558669988 (5.06741e-06% change) - linmin: converged after 8 iterations. - iteration 44: trace = 6.663506414338931 (2.16599e-06% change) - linmin: converged after 10 iterations. - iteration 45: trace = 6.663506331335545 (1.24564e-06% change) + iteration 46: trace = 6.663506214966994 (1.74468e-06% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.663506214951667 (1.74659e-06% change) + iteration 47: trace = 6.663506039883719 (2.62749e-06% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.663506039919197 (2.62673e-06% change) - linmin: converged after 6 iterations. - iteration 48: trace = 6.663505983939295 (8.40097e-07% change) - linmin: converged after 4 iterations. - iteration 49: trace = 6.663505907522652 (1.14679e-06% change) + iteration 48: trace = 6.663505983850816 (8.40892e-07% change) + linmin: converged after 3 iterations. + iteration 49: trace = 6.663505907541484 (1.14518e-06% change) linmin: converged after 5 iterations. - iteration 50: trace = 6.663505851032006 (8.47762e-07% change) + iteration 50: trace = 6.663505851042529 (8.47886e-07% change) + linmin: converged after 6 iterations. + iteration 51: trace = 6.663505805259885 (6.87065e-07% change) + linmin: converged after 13 iterations. + iteration 52: trace = 6.663505790502363 (2.21468e-07% change) + linmin: converged after 25 iterations. + iteration 53: trace = 6.663505766535184 (3.59678e-07% change) linmin: converged after 4 iterations. - iteration 51: trace = 6.663505805256612 (6.86957e-07% change) - linmin: converged after 5 iterations. - iteration 52: trace = 6.663505790501416 (2.21433e-07% change) + iteration 54: trace = 6.663505741504925 (3.75632e-07% change) + linmin: converged after 22 iterations. + iteration 55: trace = 6.663505723706266 (2.67107e-07% change) linmin: converged after 3 iterations. - iteration 53: trace = 6.663505766531589 (3.59718e-07% change) - linmin: converged after 4 iterations. - iteration 54: trace = 6.663505741478836 (3.7597e-07% change) + iteration 56: trace = 6.663505707385099 (2.44934e-07% change) linmin: converged after 3 iterations. - iteration 55: trace = 6.663505723652033 (2.67529e-07% change) - linmin: converged after 7 iterations. - iteration 56: trace = 6.663505707379739 (2.442e-07% change) - linmin: converged after 7 iterations. - iteration 57: trace = 6.663505697265364 (1.51788e-07% change) - linmin: converged after 10 iterations. - iteration 58: trace = 6.663505694684291 (3.87345e-08% change) - linmin: converged after 4 iterations. - iteration 59: trace = 6.663505691927321 (4.13742e-08% change) - linmin: converged after 4 iterations. - iteration 60: trace = 6.663505688934743 (4.491e-08% change) - linmin: converged after 18 iterations. - iteration 61: trace = 6.663505686200639 (4.1031e-08% change) + iteration 57: trace = 6.663505697273749 (1.51742e-07% change) linmin: converged after 5 iterations. - iteration 62: trace = 6.663505684949753 (1.87722e-08% change) - linmin: converged after 4 iterations. - iteration 63: trace = 6.663505683327255 (2.4349e-08% change) + iteration 58: trace = 6.663505694691338 (3.87545e-08% change) linmin: converged after 4 iterations. - iteration 64: trace = 6.663505682009577 (1.97745e-08% change) + iteration 59: trace = 6.663505691929068 (4.14537e-08% change) + linmin: converged after 7 iterations. + iteration 60: trace = 6.663505688934807 (4.49352e-08% change) linmin: converged after 4 iterations. - iteration 65: trace = 6.663505681307788 (1.05318e-08% change) - linmin: converged after 34 iterations. - iteration 66: trace = 6.663505680001043 (1.96105e-08% change) + iteration 61: trace = 6.663505686194938 (4.11175e-08% change) + linmin: converged after 3 iterations. + iteration 62: trace = 6.663505684948923 (1.86991e-08% change) linmin: converged after 4 iterations. - iteration 67: trace = 6.663505679184849 (1.22487e-08% change) - linmin: converged after 12 iterations. - iteration 68: trace = 6.663505678748463 (6.5489e-09% change) + iteration 63: trace = 6.663505683328056 (2.43245e-08% change) + linmin: converged after 13 iterations. + iteration 64: trace = 6.663505682008949 (1.9796e-08% change) + linmin: converged after 11 iterations. + iteration 65: trace = 6.663505681304827 (1.05668e-08% change) linmin: converged after 6 iterations. - iteration 69: trace = 6.663505678470028 (4.17851e-09% change) - resetting CG direction... + iteration 66: trace = 6.663505680001291 (1.95623e-08% change) + linmin: converged after 4 iterations. + iteration 67: trace = 6.663505679184945 (1.2251e-08% change) + linmin: converged after 23 iterations. + iteration 68: trace = 6.66350567874791 (6.55864e-09% change) linmin: converged after 7 iterations. - iteration 70: trace = 6.663505678326044 (2.16079e-09% change) - linmin: converged after 5 iterations. - iteration 71: trace = 6.663505678226778 (1.4897e-09% change) - linmin: converged after 2 iterations. - iteration 72: trace = 6.663505678093959 (1.99322e-09% change) + iteration 69: trace = 6.663505678470032 (4.17015e-09% change) + resetting CG direction... linmin: converged after 2 iterations. - iteration 73: trace = 6.663505677966054 (1.9195e-09% change) - linmin: converged after 9 iterations. - iteration 74: trace = 6.663505677909059 (8.55322e-10% change) + iteration 70: trace = 6.663505678326204 (2.15844e-09% change) linmin: converged after 4 iterations. - iteration 75: trace = 6.663505677805617 (1.55237e-09% change) + iteration 71: trace = 6.663505678226792 (1.49189e-09% change) + linmin: converged after 13 iterations. + iteration 72: trace = 6.663505678093929 (1.99388e-09% change) linmin: converged after 5 iterations. - iteration 76: trace = 6.66350567774159 (9.60861e-10% change) + iteration 73: trace = 6.663505677966341 (1.91474e-09% change) + linmin: converged after 26 iterations. + iteration 74: trace = 6.6635056779092 (8.57521e-10% change) linmin: converged after 4 iterations. - iteration 77: trace = 6.663505677713072 (4.27967e-10% change) - linmin: converged after 15 iterations. - iteration 78: trace = 6.663505677677868 (5.28308e-10% change) + iteration 75: trace = 6.663505677805585 (1.55496e-09% change) + linmin: converged after 6 iterations. + iteration 76: trace = 6.66350567774166 (9.59328e-10% change) + linmin: converged after 11 iterations. + iteration 77: trace = 6.663505677713226 (4.26714e-10% change) + linmin: converged after 12 iterations. + iteration 78: trace = 6.663505677677864 (5.30681e-10% change) linmin: converged after 3 iterations. - iteration 79: trace = 6.66350567764272 (5.27482e-10% change) + iteration 79: trace = 6.663505677642716 (5.27468e-10% change) linmin: converged after 3 iterations. - iteration 80: trace = 6.663505677622083 (3.09699e-10% change) - linmin: converged after 11 iterations. - iteration 81: trace = 6.663505677595312 (4.01749e-10% change) - linmin: converged after 5 iterations. - iteration 82: trace = 6.663505677568759 (3.98484e-10% change) + iteration 80: trace = 6.663505677622147 (3.08686e-10% change) + linmin: converged after 8 iterations. + iteration 81: trace = 6.66350567759535 (4.02136e-10% change) linmin: converged after 3 iterations. - iteration 83: trace = 6.663505677548605 (3.02462e-10% change) - linmin: converged after 4 iterations. - iteration 84: trace = 6.663505677537475 (1.67026e-10% change) - linmin: converged after 9 iterations. - iteration 85: trace = 6.663505677527899 (1.437e-10% change) - linmin: converged after 2 iterations. - iteration 86: trace = 6.663505677520185 (1.15776e-10% change) + iteration 82: trace = 6.663505677568827 (3.98044e-10% change) + linmin: converged after 18 iterations. + iteration 83: trace = 6.663505677549109 (2.95904e-10% change) linmin: converged after 6 iterations. - iteration 87: trace = 6.66350567751532 (7.30029e-11% change) + iteration 84: trace = 6.663505677537502 (1.74183e-10% change) + linmin: converged after 15 iterations. + iteration 85: trace = 6.663505677527904 (1.44046e-10% change) + linmin: converged after 3 iterations. + iteration 86: trace = 6.663505677520201 (1.15602e-10% change) + linmin: converged after 3 iterations. + iteration 87: trace = 6.663505677515447 (7.13368e-11% change) Finished solving for bands 1 to 8 after 87 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.349806, 0.482366, 0.768987, 0.886345, 0.90475, 1.06612, 1.21866, 1.22114 -elapsed time for k point: 0.8330905437469482 +elapsed time for k point: 6.630832672119141 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.744447319829122 (0.144043% change) + iteration 1: trace = 6.744447307474669 (0.144043% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.737973961372528 (0.0960266% change) + iteration 2: trace = 6.737973941565899 (0.0960268% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.732141747682221 (0.0865949% change) + iteration 3: trace = 6.7321417456039 (0.0865946% change) linmin: converged after 8 iterations. - iteration 4: trace = 6.724828796500679 (0.108686% change) + iteration 4: trace = 6.724828793447526 (0.108686% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.721434241355379 (0.0504907% change) + iteration 5: trace = 6.721434238463905 (0.0504907% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.718962205415226 (0.0367852% change) + iteration 6: trace = 6.718962204375529 (0.0367851% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.717543134764343 (0.0211226% change) - linmin: converged after 4 iterations. - iteration 8: trace = 6.716463675707937 (0.0160705% change) + iteration 7: trace = 6.71754313371084 (0.0211226% change) + linmin: converged after 3 iterations. + iteration 8: trace = 6.716463676546428 (0.0160705% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.715767540648555 (0.0103651% change) + iteration 9: trace = 6.715767540221497 (0.0103652% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.714605751548929 (0.0173009% change) + iteration 10: trace = 6.714605751396071 (0.0173009% change) linmin: converged after 4 iterations. - iteration 11: trace = 6.713521985435469 (0.0161417% change) + iteration 11: trace = 6.713521993031621 (0.0161416% change) linmin: converged after 3 iterations. - iteration 12: trace = 6.712581835313906 (0.0140048% change) + iteration 12: trace = 6.712581835798039 (0.0140049% change) linmin: converged after 3 iterations. - iteration 13: trace = 6.71158981476003 (0.0147796% change) + iteration 13: trace = 6.711589814736715 (0.0147796% change) linmin: converged after 3 iterations. - iteration 14: trace = 6.710907669864163 (0.0101642% change) + iteration 14: trace = 6.710907669805348 (0.0101642% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.710743952111041 (0.00243961% change) + iteration 15: trace = 6.710743952061529 (0.00243961% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.710422647231451 (0.00478803% change) + iteration 16: trace = 6.710422647110722 (0.00478803% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.710149736269088 (0.00406705% change) + iteration 17: trace = 6.710149736315026 (0.00406705% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.709926499244011 (0.00332691% change) + iteration 18: trace = 6.709926499306195 (0.00332691% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.709615222871843 (0.00463915% change) + iteration 19: trace = 6.70961522287071 (0.00463915% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.709383090117643 (0.00345976% change) - linmin: converged after 4 iterations. - iteration 21: trace = 6.709272387074732 (0.00164999% change) + iteration 20: trace = 6.709383090015506 (0.00345976% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.709164433556145 (0.00160903% change) - linmin: converged after 3 iterations. - iteration 23: trace = 6.709082283752179 (0.00122445% change) - linmin: converged after 3 iterations. - iteration 24: trace = 6.709040657449078 (0.000620449% change) - linmin: converged after 4 iterations. - iteration 25: trace = 6.709012986499432 (0.000412444% change) + iteration 21: trace = 6.709272386637894 (0.00164999% change) linmin: converged after 4 iterations. - iteration 26: trace = 6.708973601301382 (0.000587051% change) + iteration 22: trace = 6.709164433611233 (0.00160903% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.708949150379244 (0.000364452% change) + iteration 23: trace = 6.709082283800279 (0.00122445% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.708939654510758 (0.00014154% change) + iteration 24: trace = 6.709040657597047 (0.000620447% change) + linmin: converged after 6 iterations. + iteration 25: trace = 6.709012986509509 (0.000412446% change) + linmin: converged after 4 iterations. + iteration 26: trace = 6.708973601273001 (0.000587051% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.708921851624748 (0.000265361% change) + iteration 27: trace = 6.708949150197562 (0.000364454% change) linmin: converged after 3 iterations. - iteration 30: trace = 6.708911468699708 (0.000154763% change) - linmin: converged after 5 iterations. - iteration 31: trace = 6.708903821442493 (0.000113987% change) - linmin: converged after 5 iterations. - iteration 32: trace = 6.708893718400836 (0.000150592% change) + iteration 28: trace = 6.708939654361957 (0.00014154% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.708883944464088 (0.000145686% change) + iteration 29: trace = 6.708921851625929 (0.000265359% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.708879439481632 (6.71495e-05% change) + iteration 30: trace = 6.708911468656734 (0.000154764% change) + linmin: converged after 4 iterations. + iteration 31: trace = 6.708903821429137 (0.000113986% change) + linmin: converged after 4 iterations. + iteration 32: trace = 6.708893718396827 (0.000150592% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.708871489178604 (0.000118504% change) + iteration 33: trace = 6.708883944390179 (0.000145687% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.708866031173699 (8.13551e-05% change) + iteration 34: trace = 6.708879439394104 (6.71497e-05% change) + linmin: converged after 4 iterations. + iteration 35: trace = 6.708871489175596 (0.000118503% change) + linmin: converged after 5 iterations. + iteration 36: trace = 6.708866031173947 (8.1355e-05% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.708863196868343 (4.22472e-05% change) + iteration 37: trace = 6.708863196863298 (4.22472e-05% change) + linmin: converged after 5 iterations. + iteration 38: trace = 6.708860828992563 (3.52947e-05% change) + linmin: converged after 4 iterations. + iteration 39: trace = 6.708858447879621 (3.54921e-05% change) linmin: converged after 3 iterations. - iteration 38: trace = 6.708860828992465 (3.52947e-05% change) + iteration 40: trace = 6.708856997908971 (2.16128e-05% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.708858447883698 (3.5492e-05% change) + iteration 41: trace = 6.708854902056788 (3.12401e-05% change) linmin: converged after 4 iterations. - iteration 40: trace = 6.708856997940599 (2.16124e-05% change) + iteration 42: trace = 6.708852610114659 (3.41629e-05% change) linmin: converged after 4 iterations. - iteration 41: trace = 6.708854902056196 (3.12406e-05% change) - linmin: converged after 3 iterations. - iteration 42: trace = 6.708852610091869 (3.41633e-05% change) + iteration 43: trace = 6.708851929347248 (1.01473e-05% change) linmin: converged after 3 iterations. - iteration 43: trace = 6.708851929347837 (1.0147e-05% change) + iteration 44: trace = 6.70885123765442 (1.03102e-05% change) linmin: converged after 3 iterations. - iteration 44: trace = 6.708851237630113 (1.03105e-05% change) + iteration 45: trace = 6.708850275606772 (1.434e-05% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.708850275593168 (1.43398e-05% change) + iteration 46: trace = 6.708849646092554 (9.38334e-06% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.70884964610264 (9.38299e-06% change) + iteration 47: trace = 6.708848882344398 (1.13842e-05% change) + linmin: converged after 4 iterations. + iteration 48: trace = 6.70884831289677 (8.48801e-06% change) + linmin: converged after 4 iterations. + iteration 49: trace = 6.708847878955357 (6.4682e-06% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.708848882323291 (1.13847e-05% change) + iteration 50: trace = 6.708847658426974 (3.28713e-06% change) + large trace change predicted (7.009e-06%) linmin: converged after 3 iterations. - iteration 48: trace = 6.70884831288727 (8.48784e-06% change) + iteration 51: trace = 6.708847188186793 (7.00925e-06% change) + linmin: converged after 4 iterations. + iteration 52: trace = 6.708846832159407 (5.30683e-06% change) + linmin: converged after 5 iterations. + iteration 53: trace = 6.70884661927558 (3.17318e-06% change) linmin: converged after 3 iterations. - iteration 49: trace = 6.708847878958689 (6.468e-06% change) + iteration 54: trace = 6.708846387828648 (3.44988e-06% change) linmin: converged after 3 iterations. - iteration 50: trace = 6.708847658426824 (3.28718e-06% change) - large trace change predicted (7.00903e-06%) + iteration 55: trace = 6.708846177691116 (3.13225e-06% change) + linmin: converged after 2 iterations. + iteration 56: trace = 6.708846099872972 (1.15993e-06% change) linmin: converged after 3 iterations. - iteration 51: trace = 6.708847188184538 (7.00929e-06% change) - linmin: converged after 23 iterations. - iteration 52: trace = 6.708846832162545 (5.30675e-06% change) + iteration 57: trace = 6.708845988805979 (1.65553e-06% change) + linmin: converged after 18 iterations. + iteration 58: trace = 6.708845926158713 (9.33801e-07% change) + linmin: converged after 16 iterations. + iteration 59: trace = 6.708845871833847 (8.0975e-07% change) linmin: converged after 3 iterations. - iteration 53: trace = 6.708846619270131 (3.17331e-06% change) - linmin: converged after 4 iterations. - iteration 54: trace = 6.708846387818853 (3.44994e-06% change) + iteration 60: trace = 6.708845822810293 (7.3073e-07% change) linmin: converged after 4 iterations. - iteration 55: trace = 6.70884617767422 (3.13235e-06% change) + iteration 61: trace = 6.708845760354881 (9.30941e-07% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.708846099858042 (1.1599e-06% change) + iteration 62: trace = 6.70884574299585 (2.58748e-07% change) + linmin: converged after 2 iterations. + iteration 63: trace = 6.708845724911501 (2.6956e-07% change) + linmin: converged after 5 iterations. + iteration 64: trace = 6.708845702105487 (3.39939e-07% change) linmin: converged after 4 iterations. - iteration 57: trace = 6.708845988806679 (1.6553e-06% change) - linmin: converged after 3 iterations. - iteration 58: trace = 6.708845926155432 (9.3386e-07% change) - linmin: converged after 8 iterations. - iteration 59: trace = 6.708845871821884 (8.09879e-07% change) - linmin: converged after 8 iterations. - iteration 60: trace = 6.708845822810831 (7.30544e-07% change) + iteration 65: trace = 6.708845680311983 (3.24847e-07% change) + linmin: converged after 12 iterations. + iteration 66: trace = 6.708845664242044 (2.39534e-07% change) + linmin: converged after 4 iterations. + iteration 67: trace = 6.708845650776603 (2.00712e-07% change) linmin: converged after 3 iterations. - iteration 61: trace = 6.708845760357077 (9.30917e-07% change) - linmin: converged after 2 iterations. - iteration 62: trace = 6.70884574300153 (2.58696e-07% change) - linmin: converged after 8 iterations. - iteration 63: trace = 6.708845724909551 (2.69673e-07% change) + iteration 68: trace = 6.708845645403581 (8.00886e-08% change) linmin: converged after 3 iterations. - iteration 64: trace = 6.708845702105521 (3.3991e-07% change) - linmin: converged after 2 iterations. - iteration 65: trace = 6.708845680309581 (3.24884e-07% change) - linmin: converged after 7 iterations. - iteration 66: trace = 6.708845664242869 (2.39485e-07% change) - linmin: converged after 4 iterations. - iteration 67: trace = 6.708845650776952 (2.00719e-07% change) - linmin: converged after 8 iterations. - iteration 68: trace = 6.708845645402574 (8.01088e-08% change) - linmin: converged after 15 iterations. - iteration 69: trace = 6.708845642039176 (5.01338e-08% change) + iteration 69: trace = 6.708845642039955 (5.01372e-08% change) resetting CG direction... linmin: converged after 4 iterations. - iteration 70: trace = 6.708845640022382 (3.00617e-08% change) + iteration 70: trace = 6.708845640022787 (3.00673e-08% change) + linmin: converged after 6 iterations. + iteration 71: trace = 6.708845637674559 (3.5002e-08% change) + linmin: converged after 24 iterations. + iteration 72: trace = 6.708845634534506 (4.68047e-08% change) + linmin: converged after 13 iterations. + iteration 73: trace = 6.708845632985962 (2.30821e-08% change) + linmin: converged after 23 iterations. + iteration 74: trace = 6.708845630876028 (3.145e-08% change) + linmin: converged after 6 iterations. + iteration 75: trace = 6.708845629670838 (1.79642e-08% change) + linmin: converged after 6 iterations. + iteration 76: trace = 6.708845628755188 (1.36484e-08% change) linmin: converged after 4 iterations. - iteration 71: trace = 6.708845637673427 (3.50128e-08% change) - linmin: converged after 15 iterations. - iteration 72: trace = 6.708845634534958 (4.67811e-08% change) - linmin: converged after 12 iterations. - iteration 73: trace = 6.708845632986939 (2.30743e-08% change) + iteration 77: trace = 6.708845628229398 (7.83727e-09% change) + large trace change predicted (2.4866e-08%) + linmin: converged after 2 iterations. + iteration 78: trace = 6.708845626561165 (2.48662e-08% change) linmin: converged after 4 iterations. - iteration 74: trace = 6.708845630875617 (3.14707e-08% change) + iteration 79: trace = 6.708845625403788 (1.72515e-08% change) linmin: converged after 4 iterations. - iteration 75: trace = 6.708845629670367 (1.79651e-08% change) - linmin: converged after 24 iterations. - iteration 76: trace = 6.70884562875462 (1.36498e-08% change) - linmin: converged after 3 iterations. - iteration 77: trace = 6.708845628229008 (7.83462e-09% change) - large trace change predicted (2.48639e-08%) - linmin: converged after 25 iterations. - iteration 78: trace = 6.708845626560922 (2.4864e-08% change) + iteration 80: trace = 6.708845624796508 (9.05194e-09% change) + linmin: converged after 19 iterations. + iteration 81: trace = 6.708845624335558 (6.87079e-09% change) linmin: converged after 4 iterations. - iteration 79: trace = 6.70884562540218 (1.72719e-08% change) - linmin: converged after 28 iterations. - iteration 80: trace = 6.70884562479466 (9.05551e-09% change) - linmin: converged after 15 iterations. - iteration 81: trace = 6.708845624335286 (6.84729e-09% change) + iteration 82: trace = 6.708845623794145 (8.07014e-09% change) linmin: converged after 4 iterations. - iteration 82: trace = 6.708845623793696 (8.07277e-09% change) + iteration 83: trace = 6.708845623392814 (5.98211e-09% change) linmin: converged after 21 iterations. - iteration 83: trace = 6.708845623387073 (6.061e-09% change) + iteration 84: trace = 6.708845623153993 (3.5598e-09% change) + linmin: converged after 6 iterations. + iteration 85: trace = 6.708845622824449 (4.91207e-09% change) linmin: converged after 4 iterations. - iteration 84: trace = 6.708845623152627 (3.49458e-09% change) - linmin: converged after 7 iterations. - iteration 85: trace = 6.708845622824246 (4.89474e-09% change) + iteration 86: trace = 6.708845622522188 (4.50541e-09% change) + linmin: converged after 18 iterations. + iteration 87: trace = 6.708845622387536 (2.00707e-09% change) + linmin: converged after 6 iterations. + iteration 88: trace = 6.708845622195887 (2.85667e-09% change) + linmin: converged after 18 iterations. + iteration 89: trace = 6.70884562208388 (1.66955e-09% change) + linmin: converged after 5 iterations. + iteration 90: trace = 6.708845622027289 (8.43531e-10% change) + linmin: converged after 19 iterations. + iteration 91: trace = 6.708845621977007 (7.49481e-10% change) linmin: converged after 4 iterations. - iteration 86: trace = 6.708845622519809 (4.53784e-09% change) - linmin: converged after 10 iterations. - iteration 87: trace = 6.708845622381896 (2.0557e-09% change) - linmin: converged after 3 iterations. - iteration 88: trace = 6.708845622195793 (2.77399e-09% change) + iteration 92: trace = 6.708845621907859 (1.0307e-09% change) + linmin: converged after 2 iterations. + iteration 93: trace = 6.708845621870026 (5.63925e-10% change) linmin: converged after 4 iterations. - iteration 89: trace = 6.708845622083587 (1.6725e-09% change) - linmin: converged after 5 iterations. - iteration 90: trace = 6.708845622026749 (8.47224e-10% change) - linmin: converged after 16 iterations. - iteration 91: trace = 6.708845621976815 (7.44292e-10% change) - linmin: converged after 24 iterations. - iteration 92: trace = 6.708845621907823 (1.02837e-09% change) + iteration 94: trace = 6.708845621841363 (4.27246e-10% change) + linmin: converged after 13 iterations. + iteration 95: trace = 6.708845621811631 (4.43173e-10% change) linmin: converged after 4 iterations. - iteration 93: trace = 6.708845621869335 (5.73695e-10% change) + iteration 96: trace = 6.708845621769525 (6.27617e-10% change) + linmin: converged after 4 iterations. + iteration 97: trace = 6.708845621746176 (3.48025e-10% change) linmin: converged after 3 iterations. - iteration 94: trace = 6.708845621841251 (4.18615e-10% change) + iteration 98: trace = 6.708845621736186 (1.48911e-10% change) linmin: converged after 13 iterations. - iteration 95: trace = 6.708845621811554 (4.42656e-10% change) - linmin: converged after 10 iterations. - iteration 96: trace = 6.70884562176952 (6.26545e-10% change) - linmin: converged after 7 iterations. - iteration 97: trace = 6.708845621746257 (3.4674e-10% change) + iteration 99: trace = 6.708845621726324 (1.47005e-10% change) linmin: converged after 6 iterations. - iteration 98: trace = 6.708845621736258 (1.49044e-10% change) - linmin: converged after 5 iterations. - iteration 99: trace = 6.70884562172633 (1.47985e-10% change) - linmin: converged after 2 iterations. - iteration 100: trace = 6.708845621714904 (1.70319e-10% change) + iteration 100: trace = 6.70884562171491 (1.70133e-10% change) linmin: converged after 4 iterations. - iteration 101: trace = 6.708845621705082 (1.46396e-10% change) + iteration 101: trace = 6.708845621705029 (1.47283e-10% change) linmin: converged after 3 iterations. - iteration 102: trace = 6.708845621699862 (7.78183e-11% change) + iteration 102: trace = 6.708845621699838 (7.73682e-11% change) Finished solving for bands 1 to 8 after 102 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.365505, 0.508431, 0.720714, 0.859475, 0.938003, 1.05964, 1.21894, 1.25305 -elapsed time for k point: 1.2387242317199707 +elapsed time for k point: 2.542381763458252 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.789698633809191 (0.215819% change) + iteration 1: trace = 6.789698640861451 (0.215819% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.777922874907878 (0.173586% change) + iteration 2: trace = 6.777922877737041 (0.173586% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.769206258588999 (0.128686% change) + iteration 3: trace = 6.769206258646129 (0.128686% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.763253549953755 (0.0879767% change) + iteration 4: trace = 6.763253551367551 (0.0879767% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.760899925054087 (0.0348062% change) + iteration 5: trace = 6.760899926657764 (0.0348062% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.758681354754137 (0.0328201% change) + iteration 6: trace = 6.75868135455443 (0.0328201% change) linmin: converged after 3 iterations. - iteration 7: trace = 6.757086651621764 (0.0235977% change) + iteration 7: trace = 6.757086651767944 (0.0235977% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.755832192148723 (0.0185668% change) + iteration 8: trace = 6.755832192494575 (0.0185668% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.754118495779664 (0.0253694% change) + iteration 9: trace = 6.754118495440428 (0.0253694% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.751749081335605 (0.0350872% change) + iteration 10: trace = 6.751749081141424 (0.0350872% change) linmin: converged after 3 iterations. - iteration 11: trace = 6.749302803233563 (0.0362383% change) + iteration 11: trace = 6.749302805579795 (0.0362383% change) linmin: converged after 3 iterations. - iteration 12: trace = 6.748516481140149 (0.0116511% change) + iteration 12: trace = 6.748516481467488 (0.0116511% change) linmin: converged after 4 iterations. - iteration 13: trace = 6.747249224640233 (0.0187801% change) + iteration 13: trace = 6.747249224483678 (0.0187801% change) linmin: converged after 3 iterations. - iteration 14: trace = 6.746632665094483 (0.00913836% change) + iteration 14: trace = 6.746632665005198 (0.00913836% change) linmin: converged after 4 iterations. - iteration 15: trace = 6.745834465752674 (0.0118318% change) + iteration 15: trace = 6.745834466951791 (0.0118318% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.745082856496751 (0.0111424% change) + iteration 16: trace = 6.745082856580287 (0.0111425% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.743977418818899 (0.0163901% change) + iteration 17: trace = 6.743977418317787 (0.0163901% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.743390383242796 (0.00870497% change) + iteration 18: trace = 6.743390381107973 (0.00870499% change) linmin: converged after 4 iterations. - iteration 19: trace = 6.743072678219028 (0.00471147% change) + iteration 19: trace = 6.743072677318737 (0.00471145% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.742715957574696 (0.00529032% change) + iteration 20: trace = 6.742715957521778 (0.00529031% change) + linmin: converged after 4 iterations. + iteration 21: trace = 6.742464018739581 (0.00373653% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.742464020086605 (0.00373651% change) + iteration 22: trace = 6.742330318042049 (0.00198298% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.742330320976678 (0.00198296% change) + iteration 23: trace = 6.742122762263762 (0.00307845% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.742122762408378 (0.00307849% change) + iteration 24: trace = 6.742003826489738 (0.00176409% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.742003826540353 (0.00176409% change) + iteration 25: trace = 6.741880968194836 (0.0018223% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.741880968654315 (0.00182229% change) + iteration 26: trace = 6.741788400386207 (0.00137304% change) linmin: converged after 3 iterations. - iteration 26: trace = 6.741788400424308 (0.00137304% change) + iteration 27: trace = 6.741624608073153 (0.00242954% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.741624608298757 (0.00242954% change) + iteration 28: trace = 6.741503272403072 (0.00179981% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.741503274116909 (0.00179979% change) - linmin: converged after 4 iterations. - iteration 29: trace = 6.741388490429167 (0.00170266% change) - linmin: converged after 8 iterations. - iteration 30: trace = 6.741262264020804 (0.00187243% change) + iteration 29: trace = 6.741388489363317 (0.00170265% change) + linmin: converged after 6 iterations. + iteration 30: trace = 6.741262264059208 (0.00187241% change) linmin: converged after 4 iterations. - iteration 31: trace = 6.741141894022464 (0.00178559% change) + iteration 31: trace = 6.741141893549124 (0.00178559% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.74109194778558 (0.000740919% change) - large trace change predicted (0.0015712%) + iteration 32: trace = 6.741091947525104 (0.000740916% change) + large trace change predicted (0.00157119%) linmin: converged after 3 iterations. - iteration 33: trace = 6.740986068071619 (0.00157067% change) + iteration 33: trace = 6.740986068049176 (0.00157067% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.740890539238255 (0.00141714% change) + iteration 34: trace = 6.740890539396183 (0.00141714% change) + linmin: converged after 5 iterations. + iteration 35: trace = 6.740821369864309 (0.00102612% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.740821369640258 (0.00102612% change) + iteration 36: trace = 6.740737626272201 (0.00124234% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.740737626221328 (0.00124234% change) + iteration 37: trace = 6.740661828964681 (0.00112447% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.740661828861594 (0.00112447% change) + iteration 38: trace = 6.740629875908607 (0.000474036% change) linmin: converged after 3 iterations. - iteration 38: trace = 6.740629875483647 (0.00047404% change) - linmin: converged after 4 iterations. - iteration 39: trace = 6.740602082832254 (0.000412316% change) + iteration 39: trace = 6.740602082860931 (0.000412322% change) linmin: converged after 3 iterations. - iteration 40: trace = 6.740570556701472 (0.000467706% change) - linmin: converged after 15 iterations. - iteration 41: trace = 6.740536128832213 (0.000510757% change) + iteration 40: trace = 6.74057055677319 (0.000467705% change) linmin: converged after 4 iterations. - iteration 42: trace = 6.740511930212224 (0.000359002% change) + iteration 41: trace = 6.740536129170447 (0.000510753% change) linmin: converged after 4 iterations. - iteration 43: trace = 6.740477774203758 (0.000506729% change) + iteration 42: trace = 6.740511930362675 (0.000359005% change) linmin: converged after 3 iterations. - iteration 44: trace = 6.740464323510009 (0.000199551% change) + iteration 43: trace = 6.740477774219896 (0.00050673% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.740454927660496 (0.000139395% change) + iteration 44: trace = 6.740464323511324 (0.000199551% change) + linmin: converged after 5 iterations. + iteration 45: trace = 6.740454927655737 (0.000139395% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.740442913058701 (0.000178246% change) + iteration 46: trace = 6.740442913037723 (0.000178247% change) + linmin: converged after 4 iterations. + iteration 47: trace = 6.740433220338594 (0.000143799% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.740433220383139 (0.000143799% change) + iteration 48: trace = 6.740427239839696 (8.87258e-05% change) linmin: converged after 3 iterations. - iteration 48: trace = 6.740427240072998 (8.8723e-05% change) + iteration 49: trace = 6.740422387232863 (7.19926e-05% change) linmin: converged after 3 iterations. - iteration 49: trace = 6.740422387262584 (7.19956e-05% change) + iteration 50: trace = 6.740416731179712 (8.39125e-05% change) linmin: converged after 3 iterations. - iteration 50: trace = 6.740416731226987 (8.39122e-05% change) + iteration 51: trace = 6.740414147974462 (3.83241e-05% change) linmin: converged after 4 iterations. - iteration 51: trace = 6.740414148071736 (3.83234e-05% change) + iteration 52: trace = 6.740411996825589 (3.19142e-05% change) linmin: converged after 3 iterations. - iteration 52: trace = 6.740411996847174 (3.19153e-05% change) - linmin: converged after 3 iterations. - iteration 53: trace = 6.740409269508348 (4.04625e-05% change) - linmin: converged after 4 iterations. - iteration 54: trace = 6.740406805416326 (3.6557e-05% change) + iteration 53: trace = 6.740409269503295 (4.04623e-05% change) + linmin: converged after 5 iterations. + iteration 54: trace = 6.740406805457891 (3.65563e-05% change) linmin: converged after 4 iterations. - iteration 55: trace = 6.740405527769054 (1.8955e-05% change) + iteration 55: trace = 6.740405527763937 (1.89557e-05% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.740404267303223 (1.87002e-05% change) - linmin: converged after 3 iterations. - iteration 57: trace = 6.740403728427431 (7.99471e-06% change) - linmin: converged after 3 iterations. - iteration 58: trace = 6.74040343819223 (4.3059e-06% change) - linmin: converged after 16 iterations. - iteration 59: trace = 6.740402943820226 (7.33446e-06% change) + iteration 56: trace = 6.74040426729544 (1.87002e-05% change) + linmin: converged after 4 iterations. + iteration 57: trace = 6.740403728431312 (7.99454e-06% change) linmin: converged after 3 iterations. - iteration 60: trace = 6.740402141855679 (1.18979e-05% change) + iteration 58: trace = 6.74040343821672 (4.3056e-06% change) + linmin: converged after 7 iterations. + iteration 59: trace = 6.74040294381777 (7.33486e-06% change) + linmin: converged after 5 iterations. + iteration 60: trace = 6.740402141835069 (1.18981e-05% change) linmin: converged after 3 iterations. - iteration 61: trace = 6.740401774602421 (5.44854e-06% change) + iteration 61: trace = 6.740401774569884 (5.44871e-06% change) linmin: converged after 4 iterations. - iteration 62: trace = 6.740401383698577 (5.79941e-06% change) + iteration 62: trace = 6.740401383698345 (5.79894e-06% change) + linmin: converged after 21 iterations. + iteration 63: trace = 6.740401213335247 (2.52749e-06% change) + linmin: converged after 6 iterations. + iteration 64: trace = 6.740401083429761 (1.92727e-06% change) linmin: converged after 3 iterations. - iteration 63: trace = 6.74040121333598 (2.52748e-06% change) - linmin: converged after 11 iterations. - iteration 64: trace = 6.740401083437249 (1.92717e-06% change) + iteration 65: trace = 6.740400960821545 (1.819e-06% change) + linmin: converged after 20 iterations. + iteration 66: trace = 6.740400775719694 (2.74615e-06% change) linmin: converged after 4 iterations. - iteration 65: trace = 6.740400960825165 (1.81906e-06% change) + iteration 67: trace = 6.740400708161001 (1.00229e-06% change) linmin: converged after 3 iterations. - iteration 66: trace = 6.740400775720624 (2.74619e-06% change) + iteration 68: trace = 6.740400660070397 (7.13468e-07% change) linmin: converged after 4 iterations. - iteration 67: trace = 6.740400708166186 (1.00223e-06% change) - linmin: converged after 19 iterations. - iteration 68: trace = 6.740400660070001 (7.13551e-07% change) - linmin: converged after 31 iterations. - iteration 69: trace = 6.74040062254798 (5.56673e-07% change) + iteration 69: trace = 6.740400622547428 (5.56688e-07% change) resetting CG direction... - linmin: converged after 6 iterations. - iteration 70: trace = 6.74040060312624 (2.88139e-07% change) linmin: converged after 3 iterations. - iteration 71: trace = 6.740400587239849 (2.35689e-07% change) - linmin: converged after 4 iterations. - iteration 72: trace = 6.740400563945599 (3.45591e-07% change) - linmin: converged after 4 iterations. - iteration 73: trace = 6.74040053383998 (4.46644e-07% change) - linmin: converged after 7 iterations. - iteration 74: trace = 6.740400521568885 (1.82053e-07% change) + iteration 70: trace = 6.740400603121152 (2.88207e-07% change) + linmin: converged after 25 iterations. + iteration 71: trace = 6.740400587234104 (2.35699e-07% change) linmin: converged after 3 iterations. - iteration 75: trace = 6.740400502328089 (2.85455e-07% change) + iteration 72: trace = 6.740400563942032 (3.45559e-07% change) linmin: converged after 3 iterations. - iteration 76: trace = 6.740400485759526 (2.4581e-07% change) - linmin: converged after 5 iterations. - iteration 77: trace = 6.740400468356567 (2.58189e-07% change) + iteration 73: trace = 6.74040053383458 (4.46672e-07% change) linmin: converged after 2 iterations. - iteration 78: trace = 6.740400451031929 (2.57027e-07% change) - linmin: converged after 5 iterations. - iteration 79: trace = 6.740400430663574 (3.02183e-07% change) + iteration 74: trace = 6.740400521561845 (1.82077e-07% change) + linmin: converged after 2 iterations. + iteration 75: trace = 6.740400502327783 (2.85355e-07% change) + linmin: converged after 2 iterations. + iteration 76: trace = 6.740400485760162 (2.45796e-07% change) linmin: converged after 3 iterations. - iteration 80: trace = 6.740400419609705 (1.63994e-07% change) - linmin: converged after 6 iterations. - iteration 81: trace = 6.740400411511883 (1.20139e-07% change) - linmin: converged after 4 iterations. - iteration 82: trace = 6.740400400771231 (1.59347e-07% change) - linmin: converged after 16 iterations. - iteration 83: trace = 6.740400386869953 (2.06238e-07% change) - linmin: converged after 7 iterations. - iteration 84: trace = 6.740400376231782 (1.57827e-07% change) + iteration 77: trace = 6.740400468354878 (2.58223e-07% change) linmin: converged after 7 iterations. - iteration 85: trace = 6.740400359188088 (2.52859e-07% change) - linmin: converged after 23 iterations. - iteration 86: trace = 6.740400345751037 (1.99351e-07% change) - linmin: converged after 7 iterations. - iteration 87: trace = 6.740400338469485 (1.08028e-07% change) - linmin: converged after 4 iterations. - iteration 88: trace = 6.740400333644134 (7.15885e-08% change) + iteration 78: trace = 6.740400451032714 (2.5699e-07% change) linmin: converged after 8 iterations. - iteration 89: trace = 6.740400326303966 (1.08898e-07% change) - linmin: converged after 4 iterations. - iteration 90: trace = 6.740400316356354 (1.47582e-07% change) + iteration 79: trace = 6.740400430663469 (3.02196e-07% change) linmin: converged after 3 iterations. - iteration 91: trace = 6.740400308733944 (1.13085e-07% change) + iteration 80: trace = 6.740400419605584 (1.64054e-07% change) + linmin: converged after 4 iterations. + iteration 81: trace = 6.740400411510347 (1.201e-07% change) + linmin: converged after 4 iterations. + iteration 82: trace = 6.740400400770022 (1.59343e-07% change) + linmin: converged after 5 iterations. + iteration 83: trace = 6.740400386870794 (2.06208e-07% change) linmin: converged after 5 iterations. - iteration 92: trace = 6.740400300065566 (1.28603e-07% change) + iteration 84: trace = 6.740400376234819 (1.57794e-07% change) + linmin: converged after 5 iterations. + iteration 85: trace = 6.740400359188582 (2.52896e-07% change) linmin: converged after 7 iterations. - iteration 93: trace = 6.740400294142513 (8.78739e-08% change) + iteration 86: trace = 6.740400345750545 (1.99366e-07% change) + linmin: converged after 2 iterations. + iteration 87: trace = 6.740400338469746 (1.08017e-07% change) linmin: converged after 4 iterations. - iteration 94: trace = 6.740400290938995 (4.75271e-08% change) + iteration 88: trace = 6.740400333643833 (7.15968e-08% change) linmin: converged after 4 iterations. - iteration 95: trace = 6.740400289529077 (2.09174e-08% change) - large trace change predicted (5.3242e-08%) - linmin: converged after 2 iterations. - iteration 96: trace = 6.740400285940314 (5.32426e-08% change) - linmin: converged after 12 iterations. - iteration 97: trace = 6.740400283468649 (3.66694e-08% change) + iteration 89: trace = 6.740400326303956 (1.08894e-07% change) linmin: converged after 4 iterations. - iteration 98: trace = 6.740400281379826 (3.09896e-08% change) + iteration 90: trace = 6.740400316352233 (1.47643e-07% change) linmin: converged after 4 iterations. - iteration 99: trace = 6.740400280637219 (1.10173e-08% change) - linmin: converged after 5 iterations. - iteration 100: trace = 6.7404002796497 (1.46508e-08% change) - linmin: converged after 16 iterations. - iteration 101: trace = 6.740400278730779 (1.3633e-08% change) - linmin: converged after 29 iterations. - iteration 102: trace = 6.740400277986254 (1.10457e-08% change) + iteration 91: trace = 6.740400308721648 (1.13207e-07% change) + linmin: converged after 4 iterations. + iteration 92: trace = 6.740400300062985 (1.28459e-07% change) + linmin: converged after 9 iterations. + iteration 93: trace = 6.740400294141174 (8.78555e-08% change) linmin: converged after 4 iterations. - iteration 103: trace = 6.740400277260739 (1.07637e-08% change) + iteration 94: trace = 6.740400290913058 (4.7892e-08% change) + linmin: converged after 18 iterations. + iteration 95: trace = 6.740400289497243 (2.10049e-08% change) + large trace change predicted (5.2805e-08%) linmin: converged after 4 iterations. - iteration 104: trace = 6.740400276416281 (1.25283e-08% change) + iteration 96: trace = 6.740400285937942 (5.28055e-08% change) linmin: converged after 3 iterations. - iteration 105: trace = 6.740400275748705 (9.9041e-09% change) - linmin: converged after 13 iterations. - iteration 106: trace = 6.740400275455274 (4.35332e-09% change) - linmin: converged after 5 iterations. - iteration 107: trace = 6.740400275281644 (2.57596e-09% change) - linmin: converged after 22 iterations. - iteration 108: trace = 6.740400275011923 (4.00156e-09% change) + iteration 97: trace = 6.740400283463217 (3.67148e-08% change) linmin: converged after 4 iterations. - iteration 109: trace = 6.740400274878135 (1.98487e-09% change) - linmin: converged after 21 iterations. - iteration 110: trace = 6.740400274750899 (1.88766e-09% change) - linmin: converged after 20 iterations. - iteration 111: trace = 6.740400274636951 (1.69052e-09% change) - linmin: converged after 11 iterations. - iteration 112: trace = 6.74040027454282 (1.39652e-09% change) + iteration 98: trace = 6.74040028134382 (3.14432e-08% change) linmin: converged after 6 iterations. - iteration 113: trace = 6.740400274513787 (4.30728e-10% change) - linmin: converged after 13 iterations. - iteration 114: trace = 6.740400274462895 (7.55025e-10% change) + iteration 99: trace = 6.740400280029284 (1.95023e-08% change) + linmin: converged after 14 iterations. + iteration 100: trace = 6.740400279556239 (7.01806e-09% change) linmin: converged after 4 iterations. - iteration 115: trace = 6.740400274397404 (9.71628e-10% change) - linmin: converged after 19 iterations. - iteration 116: trace = 6.74040027435167 (6.78507e-10% change) - linmin: converged after 12 iterations. - iteration 117: trace = 6.740400274329971 (3.21913e-10% change) - linmin: converged after 12 iterations. - iteration 118: trace = 6.740400274300264 (4.40742e-10% change) + iteration 101: trace = 6.740400278706889 (1.26009e-08% change) linmin: converged after 9 iterations. - iteration 119: trace = 6.74040027427553 (3.66951e-10% change) + iteration 102: trace = 6.740400277957828 (1.1113e-08% change) linmin: converged after 4 iterations. - iteration 120: trace = 6.740400274262241 (1.97153e-10% change) - linmin: converged after 12 iterations. - iteration 121: trace = 6.740400274248134 (2.09289e-10% change) + iteration 103: trace = 6.74040027725008 (1.05001e-08% change) + linmin: converged after 6 iterations. + iteration 104: trace = 6.740400276415501 (1.23817e-08% change) + linmin: converged after 4 iterations. + iteration 105: trace = 6.740400275748151 (9.90076e-09% change) + linmin: converged after 15 iterations. + iteration 106: trace = 6.740400275449092 (4.43681e-09% change) + linmin: converged after 4 iterations. + iteration 107: trace = 6.740400275279894 (2.51021e-09% change) + linmin: converged after 3 iterations. + iteration 108: trace = 6.740400275008873 (4.02085e-09% change) + linmin: converged after 24 iterations. + iteration 109: trace = 6.740400274867506 (2.09731e-09% change) + linmin: converged after 7 iterations. + iteration 110: trace = 6.740400274745429 (1.81112e-09% change) + linmin: converged after 4 iterations. + iteration 111: trace = 6.740400274636625 (1.61421e-09% change) + linmin: converged after 15 iterations. + iteration 112: trace = 6.740400274539723 (1.43763e-09% change) + linmin: converged after 2 iterations. + iteration 113: trace = 6.740400274501827 (5.6222e-10% change) + linmin: converged after 4 iterations. + iteration 114: trace = 6.740400274460936 (6.06653e-10% change) + linmin: converged after 20 iterations. + iteration 115: trace = 6.740400274396968 (9.49016e-10% change) linmin: converged after 4 iterations. - iteration 122: trace = 6.74040027423582 (1.82685e-10% change) + iteration 116: trace = 6.740400274346779 (7.44602e-10% change) linmin: converged after 4 iterations. - iteration 123: trace = 6.740400274230122 (8.45301e-11% change) -Finished solving for bands 1 to 8 after 123 iterations. + iteration 117: trace = 6.740400274324457 (3.31176e-10% change) + linmin: converged after 10 iterations. + iteration 118: trace = 6.740400274300108 (3.61233e-10% change) + linmin: converged after 12 iterations. + iteration 119: trace = 6.740400274274156 (3.85017e-10% change) + linmin: converged after 5 iterations. + iteration 120: trace = 6.740400274255693 (2.73922e-10% change) + linmin: converged after 5 iterations. + iteration 121: trace = 6.740400274240774 (2.21333e-10% change) + linmin: converged after 4 iterations. + iteration 122: trace = 6.740400274235373 (8.0129e-11% change) +Finished solving for bands 1 to 8 after 122 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.387171, 0.548256, 0.676549, 0.800668, 0.989113, 1.05673, 1.21445, 1.27327 -elapsed time for k point: 1.6618518829345703 +elapsed time for k point: 4.000620365142822 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 6.787868894561756 (0.213566% change) + iteration 1: trace = 6.787869131036962 (0.213562% change) linmin: converged after 3 iterations. - iteration 2: trace = 6.776022097859532 (0.174681% change) + iteration 2: trace = 6.776022184685056 (0.174684% change) linmin: converged after 3 iterations. - iteration 3: trace = 6.769929070049329 (0.0899609% change) + iteration 3: trace = 6.769929110656107 (0.0899616% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.767085858919716 (0.0420065% change) + iteration 4: trace = 6.767085903214131 (0.0420064% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.765298899184147 (0.0264101% change) + iteration 5: trace = 6.76529893784572 (0.0264102% change) linmin: converged after 3 iterations. - iteration 6: trace = 6.763340703504475 (0.0289489% change) - linmin: converged after 4 iterations. - iteration 7: trace = 6.760043703128134 (0.04876% change) + iteration 6: trace = 6.763340738832111 (0.0289489% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.757627094571365 (0.0357548% change) + iteration 7: trace = 6.760043765597652 (0.0487596% change) + linmin: converged after 5 iterations. + iteration 8: trace = 6.757627129829937 (0.0357552% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.754119979398712 (0.0519121% change) + iteration 9: trace = 6.754120010583084 (0.0519122% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.75163525675401 (0.036795% change) + iteration 10: trace = 6.751635291017786 (0.036795% change) linmin: converged after 4 iterations. - iteration 11: trace = 6.749275913842616 (0.0349509% change) + iteration 11: trace = 6.749275841749045 (0.0349524% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.748514035543023 (0.0112889% change) - large trace change predicted (0.0342028%) + iteration 12: trace = 6.748513898439189 (0.0112899% change) + large trace change predicted (0.0342013%) linmin: converged after 3 iterations. - iteration 13: trace = 6.746182802192854 (0.0345504% change) + iteration 13: trace = 6.746182767456395 (0.0345488% change) linmin: converged after 3 iterations. - iteration 14: trace = 6.744301253387214 (0.0278945% change) + iteration 14: trace = 6.744300769664274 (0.0279011% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.742003628869275 (0.0340734% change) + iteration 15: trace = 6.742003412442922 (0.0340695% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.740281272288031 (0.0255499% change) + iteration 16: trace = 6.740281200562176 (0.0255478% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.739215834939365 (0.0158083% change) + iteration 17: trace = 6.739215643646952 (0.01581% change) linmin: converged after 4 iterations. - iteration 18: trace = 6.738862256984321 (0.00524671% change) + iteration 18: trace = 6.738862055027246 (0.00524687% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.73833234994108 (0.00786376% change) + iteration 19: trace = 6.738332326270477 (0.00786111% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.737625971738113 (0.0104835% change) + iteration 20: trace = 6.737625986131111 (0.010483% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.737211474384879 (0.00615217% change) + iteration 21: trace = 6.737211471468036 (0.00615243% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.736596697591564 (0.00912551% change) + iteration 22: trace = 6.736596736496211 (0.00912489% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.736116014632835 (0.00713565% change) - linmin: converged after 4 iterations. - iteration 24: trace = 6.735569710627169 (0.0081104% change) + iteration 23: trace = 6.736116024152479 (0.00713609% change) + linmin: converged after 3 iterations. + iteration 24: trace = 6.735569729691633 (0.00811026% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.735310736430284 (0.00384495% change) + iteration 25: trace = 6.735310739414691 (0.00384519% change) linmin: converged after 3 iterations. - iteration 26: trace = 6.734879759572813 (0.00639897% change) + iteration 26: trace = 6.734879755717884 (0.00639907% change) linmin: converged after 4 iterations. - iteration 27: trace = 6.734393376777808 (0.00722211% change) + iteration 27: trace = 6.734393207020597 (0.00722457% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.733901809133098 (0.00729963% change) + iteration 28: trace = 6.733901757301224 (0.00729788% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.733209907494645 (0.0102754% change) + iteration 29: trace = 6.733209964646174 (0.0102738% change) linmin: converged after 5 iterations. - iteration 30: trace = 6.73234965260204 (0.0127771% change) + iteration 30: trace = 6.732349680864258 (0.0127775% change) linmin: converged after 4 iterations. - iteration 31: trace = 6.731921757479517 (0.00635601% change) + iteration 31: trace = 6.731921993238844 (0.00635293% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.73146114838392 (0.0068424% change) + iteration 32: trace = 6.731461181293171 (0.00684541% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.731024257593041 (0.00649049% change) + iteration 33: trace = 6.731024364467298 (0.00648939% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.730758281390215 (0.00395157% change) + iteration 34: trace = 6.730758295826775 (0.00395295% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.730487896341662 (0.00401724% change) + iteration 35: trace = 6.730487963239781 (0.00401646% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.730155611095073 (0.00493714% change) + iteration 36: trace = 6.730155609994504 (0.00493815% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.72972126355817 (0.00645396% change) + iteration 37: trace = 6.729721020072288 (0.00645756% change) linmin: converged after 4 iterations. - iteration 38: trace = 6.729527916186817 (0.00287308% change) + iteration 38: trace = 6.729527784822336 (0.00287141% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.729325307392039 (0.00301079% change) + iteration 39: trace = 6.729325321973416 (0.00300862% change) linmin: converged after 4 iterations. - iteration 40: trace = 6.729238816203681 (0.0012853% change) + iteration 40: trace = 6.729238834151795 (0.00128525% change) linmin: converged after 3 iterations. - iteration 41: trace = 6.729183779395769 (0.000817879% change) - linmin: converged after 6 iterations. - iteration 42: trace = 6.729120115637182 (0.000946089% change) - linmin: converged after 3 iterations. - iteration 43: trace = 6.729017040020709 (0.0015318% change) + iteration 41: trace = 6.729183792049949 (0.000817958% change) + linmin: converged after 4 iterations. + iteration 42: trace = 6.729120140138635 (0.000945913% change) + linmin: converged after 10 iterations. + iteration 43: trace = 6.729017048419902 (0.00153204% change) linmin: converged after 3 iterations. - iteration 44: trace = 6.728962305932486 (0.000813407% change) + iteration 44: trace = 6.728962331344335 (0.000813154% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.728906725084051 (0.000825998% change) + iteration 45: trace = 6.728906736029314 (0.000826213% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.728867495942988 (0.000582996% change) + iteration 46: trace = 6.72886752280901 (0.000582759% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.728848429906664 (0.000283347% change) + iteration 47: trace = 6.728848431634932 (0.000283721% change) linmin: converged after 3 iterations. - iteration 48: trace = 6.728839595428558 (0.000131293% change) + iteration 48: trace = 6.728839603454578 (0.000131199% change) linmin: converged after 5 iterations. - iteration 49: trace = 6.728828036383319 (0.000171784% change) - linmin: converged after 3 iterations. - iteration 50: trace = 6.728815696153597 (0.000183394% change) - linmin: converged after 6 iterations. - iteration 51: trace = 6.72880830562058 (0.000109834% change) - linmin: converged after 4 iterations. - iteration 52: trace = 6.728797313435932 (0.00016336% change) + iteration 49: trace = 6.728828041633498 (0.000171825% change) linmin: converged after 5 iterations. - iteration 53: trace = 6.728790322962288 (0.000103889% change) - linmin: converged after 3 iterations. - iteration 54: trace = 6.728785442530073 (7.25306e-05% change) + iteration 50: trace = 6.728815697425562 (0.000183453% change) linmin: converged after 4 iterations. - iteration 55: trace = 6.728781934730987 (5.21313e-05% change) - linmin: converged after 3 iterations. - iteration 56: trace = 6.728777421027439 (6.70806e-05% change) - linmin: converged after 3 iterations. - iteration 57: trace = 6.728774464387391 (4.39402e-05% change) - linmin: converged after 9 iterations. - iteration 58: trace = 6.728770671402769 (5.63696e-05% change) + iteration 51: trace = 6.728808307359564 (0.000109827% change) + linmin: converged after 5 iterations. + iteration 52: trace = 6.728797325368938 (0.000163209% change) linmin: converged after 3 iterations. - iteration 59: trace = 6.728766383700355 (6.37219e-05% change) + iteration 53: trace = 6.728790329078553 (0.000103975% change) linmin: converged after 3 iterations. - iteration 60: trace = 6.728759702599734 (9.92917e-05% change) - linmin: converged after 5 iterations. - iteration 61: trace = 6.728756008018565 (5.49073e-05% change) + iteration 54: trace = 6.728785446676176 (7.25599e-05% change) + linmin: converged after 4 iterations. + iteration 55: trace = 6.728781938565318 (5.21359e-05% change) linmin: converged after 3 iterations. - iteration 62: trace = 6.72875132999046 (6.9523e-05% change) + iteration 56: trace = 6.728777422778094 (6.71115e-05% change) + linmin: converged after 4 iterations. + iteration 57: trace = 6.728774451842456 (4.41527e-05% change) linmin: converged after 5 iterations. - iteration 63: trace = 6.728747963531919 (5.0031e-05% change) + iteration 58: trace = 6.728770672016333 (5.61741e-05% change) linmin: converged after 3 iterations. - iteration 64: trace = 6.728746082036418 (2.7962e-05% change) + iteration 59: trace = 6.728766387933817 (6.36682e-05% change) + linmin: converged after 4 iterations. + iteration 60: trace = 6.728759704415217 (9.93276e-05% change) + linmin: converged after 4 iterations. + iteration 61: trace = 6.728756010728964 (5.4894e-05% change) linmin: converged after 4 iterations. - iteration 65: trace = 6.728743717519837 (3.51405e-05% change) + iteration 62: trace = 6.728751332586158 (6.95247e-05% change) linmin: converged after 4 iterations. - iteration 66: trace = 6.728741219038851 (3.71315e-05% change) + iteration 63: trace = 6.728747964821566 (5.00504e-05% change) + linmin: converged after 4 iterations. + iteration 64: trace = 6.728746080846179 (2.79989e-05% change) linmin: converged after 8 iterations. - iteration 67: trace = 6.728737885736026 (4.95383e-05% change) + iteration 65: trace = 6.728743719135814 (3.50988e-05% change) linmin: converged after 3 iterations. - iteration 68: trace = 6.728735364539105 (3.74691e-05% change) + iteration 66: trace = 6.728741219553012 (3.71478e-05% change) linmin: converged after 4 iterations. - iteration 69: trace = 6.728731337984738 (5.98412e-05% change) - resetting CG direction... + iteration 67: trace = 6.728737882113636 (4.95998e-05% change) linmin: converged after 4 iterations. - iteration 70: trace = 6.72873034437392 (1.47667e-05% change) - linmin: converged after 3 iterations. - iteration 71: trace = 6.72872960776986 (1.09471e-05% change) + iteration 68: trace = 6.72873536428061 (3.74191e-05% change) linmin: converged after 3 iterations. - iteration 72: trace = 6.728728722987234 (1.31493e-05% change) + iteration 69: trace = 6.728731340105782 (5.98058e-05% change) + resetting CG direction... + linmin: converged after 4 iterations. + iteration 70: trace = 6.728730346437088 (1.47676e-05% change) linmin: converged after 3 iterations. - iteration 73: trace = 6.728727748014585 (1.44897e-05% change) + iteration 71: trace = 6.7287296102217 (1.09414e-05% change) + linmin: converged after 5 iterations. + iteration 72: trace = 6.728728725309153 (1.31513e-05% change) linmin: converged after 3 iterations. - iteration 74: trace = 6.728727116998245 (9.37794e-06% change) + iteration 73: trace = 6.728727749456139 (1.45028e-05% change) linmin: converged after 3 iterations. - iteration 75: trace = 6.728726357738136 (1.12839e-05% change) + iteration 74: trace = 6.728727118022348 (9.38415e-06% change) + linmin: converged after 6 iterations. + iteration 75: trace = 6.728726359531559 (1.12724e-05% change) linmin: converged after 4 iterations. - iteration 76: trace = 6.728725546067456 (1.20628e-05% change) + iteration 76: trace = 6.728725548381308 (1.2055e-05% change) linmin: converged after 3 iterations. - iteration 77: trace = 6.728725087750155 (6.81135e-06% change) - linmin: converged after 2 iterations. - iteration 78: trace = 6.728724366364244 (1.0721e-05% change) - linmin: converged after 5 iterations. - iteration 79: trace = 6.72872358722023 (1.15794e-05% change) + iteration 77: trace = 6.728725091502313 (6.78998e-06% change) linmin: converged after 4 iterations. - iteration 80: trace = 6.728722669521229 (1.36385e-05% change) + iteration 78: trace = 6.728724368396527 (1.07466e-05% change) linmin: converged after 3 iterations. - iteration 81: trace = 6.728722087341527 (8.65216e-06% change) - linmin: converged after 5 iterations. - iteration 82: trace = 6.728721146582687 (1.39812e-05% change) + iteration 79: trace = 6.728723588971228 (1.15836e-05% change) + linmin: converged after 3 iterations. + iteration 80: trace = 6.728722668671786 (1.36772e-05% change) linmin: converged after 3 iterations. - iteration 83: trace = 6.728720479314836 (9.91671e-06% change) + iteration 81: trace = 6.728722087357824 (8.63929e-06% change) + linmin: converged after 7 iterations. + iteration 82: trace = 6.728721147812294 (1.39632e-05% change) + linmin: converged after 13 iterations. + iteration 83: trace = 6.728720480630803 (9.91543e-06% change) + linmin: converged after 14 iterations. + iteration 84: trace = 6.728720022250231 (6.8123e-06% change) + linmin: converged after 4 iterations. + iteration 85: trace = 6.728719587217784 (6.46531e-06% change) + linmin: converged after 4 iterations. + iteration 86: trace = 6.728719152626347 (6.45875e-06% change) + linmin: converged after 11 iterations. + iteration 87: trace = 6.728718340375255 (1.20714e-05% change) linmin: converged after 3 iterations. - iteration 84: trace = 6.728720020913256 (6.81261e-06% change) + iteration 88: trace = 6.728717407165203 (1.38691e-05% change) linmin: converged after 3 iterations. - iteration 85: trace = 6.728719586507617 (6.45599e-06% change) + iteration 89: trace = 6.728717031586748 (5.58172e-06% change) linmin: converged after 3 iterations. - iteration 86: trace = 6.728719151518812 (6.46466e-06% change) + iteration 90: trace = 6.728716494221418 (7.98615e-06% change) + linmin: converged after 15 iterations. + iteration 91: trace = 6.728716173520308 (4.76616e-06% change) linmin: converged after 3 iterations. - iteration 87: trace = 6.72871833949697 (1.2068e-05% change) - linmin: converged after 6 iterations. - iteration 88: trace = 6.728717407324229 (1.38536e-05% change) - linmin: converged after 5 iterations. - iteration 89: trace = 6.728717032618706 (5.56875e-06% change) + iteration 92: trace = 6.728715871447425 (4.48931e-06% change) linmin: converged after 3 iterations. - iteration 90: trace = 6.728716493470611 (8.01264e-06% change) + iteration 93: trace = 6.728715607440366 (3.92359e-06% change) + large trace change predicted (1.12189e-05%) linmin: converged after 4 iterations. - iteration 91: trace = 6.728716172922691 (4.76388e-06% change) - linmin: converged after 4 iterations. - iteration 92: trace = 6.728715871856371 (4.47435e-06% change) + iteration 94: trace = 6.728714852406108 (1.12211e-05% change) linmin: converged after 3 iterations. - iteration 93: trace = 6.72871560707104 (3.93515e-06% change) - large trace change predicted (1.12177e-05%) - linmin: converged after 5 iterations. - iteration 94: trace = 6.728714852116745 (1.12199e-05% change) + iteration 95: trace = 6.728714141787086 (1.0561e-05% change) linmin: converged after 3 iterations. - iteration 95: trace = 6.728714141926561 (1.05546e-05% change) + iteration 96: trace = 6.728713790147111 (5.22596e-06% change) linmin: converged after 4 iterations. - iteration 96: trace = 6.728713790469254 (5.22325e-06% change) - linmin: converged after 7 iterations. - iteration 97: trace = 6.728713564086949 (3.36442e-06% change) - linmin: converged after 3 iterations. - iteration 98: trace = 6.728713374544717 (2.81692e-06% change) + iteration 97: trace = 6.728713564338646 (3.35589e-06% change) + linmin: converged after 4 iterations. + iteration 98: trace = 6.728713374813461 (2.81666e-06% change) linmin: converged after 3 iterations. - iteration 99: trace = 6.72871315826111 (3.21434e-06% change) + iteration 99: trace = 6.728713158583984 (3.21353e-06% change) + linmin: converged after 8 iterations. + iteration 100: trace = 6.728713034371206 (1.84601e-06% change) + large trace change predicted (4.58519e-06%) linmin: converged after 4 iterations. - iteration 100: trace = 6.728713034157771 (1.84438e-06% change) - large trace change predicted (4.57983e-06%) - linmin: converged after 9 iterations. - iteration 101: trace = 6.728712725995033 (4.57982e-06% change) + iteration 101: trace = 6.728712725847025 (4.58519e-06% change) linmin: converged after 2 iterations. - iteration 102: trace = 6.728712544574786 (2.69621e-06% change) - linmin: converged after 3 iterations. - iteration 103: trace = 6.728712456539248 (1.30836e-06% change) - linmin: converged after 19 iterations. - iteration 104: trace = 6.728712395320428 (9.09815e-07% change) - linmin: converged after 5 iterations. - iteration 105: trace = 6.728712336808206 (8.6959e-07% change) - linmin: converged after 5 iterations. - iteration 106: trace = 6.728712234630183 (1.51854e-06% change) + iteration 102: trace = 6.728712543886957 (2.70423e-06% change) + linmin: converged after 6 iterations. + iteration 103: trace = 6.728712456692896 (1.29585e-06% change) + linmin: converged after 2 iterations. + iteration 104: trace = 6.72871239495213 (9.17572e-07% change) linmin: converged after 5 iterations. - iteration 107: trace = 6.728712175439821 (8.79669e-07% change) + iteration 105: trace = 6.728712336779145 (8.64549e-07% change) + linmin: converged after 4 iterations. + iteration 106: trace = 6.728712234119468 (1.5257e-06% change) + linmin: converged after 3 iterations. + iteration 107: trace = 6.728712175230691 (8.75186e-07% change) linmin: converged after 5 iterations. - iteration 108: trace = 6.728712079397628 (1.42735e-06% change) - linmin: converged after 9 iterations. - iteration 109: trace = 6.728712038543444 (6.07162e-07% change) + iteration 108: trace = 6.728712078390714 (1.43921e-06% change) linmin: converged after 2 iterations. - iteration 110: trace = 6.728712017201673 (3.17175e-07% change) + iteration 109: trace = 6.728712037088355 (6.13823e-07% change) linmin: converged after 4 iterations. - iteration 111: trace = 6.728711999264673 (2.66574e-07% change) - linmin: converged after 5 iterations. - iteration 112: trace = 6.728711988069817 (1.66374e-07% change) - large trace change predicted (5.38226e-07%) + iteration 110: trace = 6.728712016997982 (2.98577e-07% change) + linmin: converged after 2 iterations. + iteration 111: trace = 6.7287119995814 (2.5884e-07% change) linmin: converged after 5 iterations. - iteration 113: trace = 6.728711951855484 (5.38206e-07% change) - linmin: converged after 4 iterations. - iteration 114: trace = 6.728711933632973 (2.70817e-07% change) - linmin: converged after 4 iterations. - iteration 115: trace = 6.728711913488169 (2.99386e-07% change) + iteration 112: trace = 6.728711988167984 (1.69623e-07% change) + large trace change predicted (5.45653e-07%) linmin: converged after 7 iterations. - iteration 116: trace = 6.72871190080688 (1.88465e-07% change) + iteration 113: trace = 6.728711951454009 (5.45632e-07% change) linmin: converged after 7 iterations. - iteration 117: trace = 6.728711891984315 (1.31118e-07% change) - linmin: converged after 3 iterations. - iteration 118: trace = 6.728711886212583 (8.57777e-08% change) + iteration 114: trace = 6.728711933875413 (2.61248e-07% change) linmin: converged after 4 iterations. - iteration 119: trace = 6.728711875102345 (1.65117e-07% change) - linmin: converged after 19 iterations. - iteration 120: trace = 6.72871186065501 (2.14712e-07% change) - linmin: converged after 8 iterations. - iteration 121: trace = 6.728711851906814 (1.30013e-07% change) + iteration 115: trace = 6.728711912633354 (3.15693e-07% change) + linmin: converged after 6 iterations. + iteration 116: trace = 6.72871190060396 (1.78777e-07% change) + linmin: converged after 11 iterations. + iteration 117: trace = 6.728711892210939 (1.24734e-07% change) linmin: converged after 4 iterations. - iteration 122: trace = 6.728711845976211 (8.81388e-08% change) + iteration 118: trace = 6.728711886442328 (8.57313e-08% change) linmin: converged after 4 iterations. - iteration 123: trace = 6.728711840102187 (8.72979e-08% change) - linmin: converged after 3 iterations. - iteration 124: trace = 6.728711834480055 (8.35544e-08% change) + iteration 119: trace = 6.72871187512406 (1.68209e-07% change) + linmin: converged after 9 iterations. + iteration 120: trace = 6.72871186029251 (2.20422e-07% change) + linmin: converged after 5 iterations. + iteration 121: trace = 6.728711852295838 (1.18844e-07% change) + linmin: converged after 6 iterations. + iteration 122: trace = 6.72871184597498 (9.39386e-08% change) linmin: converged after 4 iterations. - iteration 125: trace = 6.728711831284315 (4.74941e-08% change) - large trace change predicted (1.17261e-07%) + iteration 123: trace = 6.728711840446691 (8.21597e-08% change) linmin: converged after 3 iterations. - iteration 126: trace = 6.728711823394237 (1.1726e-07% change) - linmin: converged after 3 iterations. - iteration 127: trace = 6.728711817715899 (8.43897e-08% change) - linmin: converged after 3 iterations. - iteration 128: trace = 6.728711814545341 (4.71198e-08% change) + iteration 124: trace = 6.728711834879699 (8.27349e-08% change) + linmin: converged after 16 iterations. + iteration 125: trace = 6.728711831685318 (4.74739e-08% change) + large trace change predicted (1.16554e-07%) linmin: converged after 4 iterations. - iteration 129: trace = 6.728711812179677 (3.51578e-08% change) - large trace change predicted (8.43572e-08%) + iteration 126: trace = 6.728711823842804 (1.16553e-07% change) + linmin: converged after 15 iterations. + iteration 127: trace = 6.728711818234581 (8.33477e-08% change) + linmin: converged after 3 iterations. + iteration 128: trace = 6.728711815038084 (4.75053e-08% change) linmin: converged after 4 iterations. - iteration 130: trace = 6.728711806503583 (8.43563e-08% change) - large trace change predicted (2.30065e-07%) + iteration 129: trace = 6.728711812692525 (3.4859e-08% change) + large trace change predicted (8.41082e-08%) + linmin: converged after 7 iterations. + iteration 130: trace = 6.728711807033185 (8.41073e-08% change) + large trace change predicted (2.27277e-07%) + linmin: converged after 10 iterations. + iteration 131: trace = 6.728711791741209 (2.27265e-07% change) linmin: converged after 5 iterations. - iteration 131: trace = 6.728711791024086 (2.30051e-07% change) - linmin: converged after 13 iterations. - iteration 132: trace = 6.728711774592464 (2.44202e-07% change) + iteration 132: trace = 6.728711775495807 (2.41434e-07% change) + linmin: converged after 25 iterations. + iteration 133: trace = 6.728711762219022 (1.97315e-07% change) linmin: converged after 6 iterations. - iteration 133: trace = 6.728711761313651 (1.97346e-07% change) - linmin: converged after 15 iterations. - iteration 134: trace = 6.728711750477235 (1.61047e-07% change) - large trace change predicted (4.61682e-07%) - linmin: converged after 4 iterations. - iteration 135: trace = 6.728711719412686 (4.61672e-07% change) - large trace change predicted (9.46138e-07%) - linmin: converged after 3 iterations. - iteration 136: trace = 6.728711655745908 (9.46196e-07% change) - large trace change predicted (2.05255e-06%) + iteration 134: trace = 6.728711751589044 (1.57979e-07% change) + large trace change predicted (4.56093e-07%) + linmin: converged after 5 iterations. + iteration 135: trace = 6.72871172090052 (4.56083e-07% change) + large trace change predicted (9.31706e-07%) + linmin: converged after 2 iterations. + iteration 136: trace = 6.728711658205238 (9.31758e-07% change) + large trace change predicted (2.00472e-06%) linmin: converged after 4 iterations. - iteration 137: trace = 6.72871151760072 (2.05307e-06% change) + iteration 137: trace = 6.728711523280785 (2.0052e-06% change) near maximum in trace - linmin: converged after 12 iterations. - iteration 138: trace = 6.728455612532036 (0.00380325% change) + linmin: converged after 16 iterations. + iteration 138: trace = 6.728496963236752 (0.00318877% change) linmin: converged after 5 iterations. - iteration 139: trace = 6.72845477912518 (1.23863e-05% change) + iteration 139: trace = 6.72849605229283 (1.35386e-05% change) resetting CG direction... - large trace change predicted (0.0189297%) - linmin: converged after 5 iterations. - iteration 140: trace = 6.727182327111736 (0.0189133% change) - linmin: converged after 4 iterations. - iteration 141: trace = 6.726299471168846 (0.0131246% change) + large trace change predicted (0.0179181%) linmin: converged after 3 iterations. - iteration 142: trace = 6.725635969876103 (0.00986477% change) + iteration 140: trace = 6.72729169319085 (0.017901% change) + linmin: converged after 4 iterations. + iteration 141: trace = 6.726483360322989 (0.0120164% change) + linmin: converged after 4 iterations. + iteration 142: trace = 6.725829893003075 (0.00971532% change) linmin: converged after 5 iterations. - iteration 143: trace = 6.724685377187572 (0.0141349% change) + iteration 143: trace = 6.72493366907636 (0.013326% change) linmin: converged after 5 iterations. - iteration 144: trace = 6.724133330083055 (0.0082096% change) - large trace change predicted (0.0171562%) + iteration 144: trace = 6.724434967696377 (0.00741598% change) + large trace change predicted (0.0162821%) linmin: converged after 3 iterations. - iteration 145: trace = 6.722973794892795 (0.0172459% change) + iteration 145: trace = 6.723335551737554 (0.0163509% change) linmin: converged after 3 iterations. - iteration 146: trace = 6.721485621133838 (0.0221381% change) + iteration 146: trace = 6.721936913540786 (0.0208049% change) linmin: converged after 3 iterations. - iteration 147: trace = 6.720346345352626 (0.0169512% change) + iteration 147: trace = 6.720860007019335 (0.0160221% change) linmin: converged after 4 iterations. - iteration 148: trace = 6.719989858993058 (0.00530472% change) + iteration 148: trace = 6.720516129114879 (0.00511671% change) linmin: converged after 3 iterations. - iteration 149: trace = 6.719510680923915 (0.00713089% change) + iteration 149: trace = 6.72005961410648 (0.00679309% change) linmin: converged after 3 iterations. - iteration 150: trace = 6.718980140174779 (0.00789584% change) + iteration 150: trace = 6.719567695781137 (0.00732042% change) linmin: converged after 4 iterations. - iteration 151: trace = 6.718449806680475 (0.00789338% change) + iteration 151: trace = 6.719097667685411 (0.00699516% change) linmin: converged after 4 iterations. - iteration 152: trace = 6.71772606218937 (0.0107731% change) - linmin: converged after 5 iterations. - iteration 153: trace = 6.717054313408507 (0.0100001% change) + iteration 152: trace = 6.718389091966365 (0.0105463% change) linmin: converged after 4 iterations. - iteration 154: trace = 6.716295237212367 (0.0113014% change) - linmin: converged after 3 iterations. - iteration 155: trace = 6.715943111232894 (0.005243% change) - large trace change predicted (0.0125295%) + iteration 153: trace = 6.717747685615805 (0.00954748% change) linmin: converged after 4 iterations. - iteration 156: trace = 6.715108776941975 (0.012424% change) + iteration 154: trace = 6.717003451646676 (0.0110792% change) linmin: converged after 4 iterations. - iteration 157: trace = 6.71423638836867 (0.0129923% change) + iteration 155: trace = 6.716649535030269 (0.0052691% change) + large trace change predicted (0.0112011%) linmin: converged after 4 iterations. - iteration 158: trace = 6.713503133059845 (0.0109215% change) - large trace change predicted (0.0266079%) + iteration 156: trace = 6.715900341724358 (0.0111549% change) linmin: converged after 4 iterations. - iteration 159: trace = 6.711719331567473 (0.0265739% change) - linmin: converged after 7 iterations. - iteration 160: trace = 6.709706481994446 (0.0299946% change) + iteration 157: trace = 6.715057636495906 (0.0125487% change) + linmin: converged after 3 iterations. + iteration 158: trace = 6.714368047421658 (0.0102698% change) + large trace change predicted (0.0232645%) linmin: converged after 4 iterations. - iteration 161: trace = 6.70766899384598 (0.0303709% change) + iteration 159: trace = 6.712809993748582 (0.0232075% change) + linmin: converged after 5 iterations. + iteration 160: trace = 6.710891996861516 (0.0285763% change) linmin: converged after 4 iterations. - iteration 162: trace = 6.706395647362942 (0.0189852% change) + iteration 161: trace = 6.708745816543308 (0.0319857% change) linmin: converged after 4 iterations. - iteration 163: trace = 6.704098646677664 (0.0342568% change) + iteration 162: trace = 6.70758660581581 (0.0172806% change) linmin: converged after 4 iterations. - iteration 164: trace = 6.702528235233215 (0.0234274% change) - large trace change predicted (0.0528153%) - linmin: converged after 5 iterations. - iteration 165: trace = 6.699094220494626 (0.0512477% change) - linmin: converged after 5 iterations. - iteration 166: trace = 6.69528242497002 (0.0569164% change) - linmin: converged after 6 iterations. - iteration 167: trace = 6.691348642452727 (0.0587718% change) - linmin: converged after 6 iterations. - iteration 168: trace = 6.687719621241007 (0.0542492% change) + iteration 163: trace = 6.705379527826505 (0.0329096% change) linmin: converged after 4 iterations. - iteration 169: trace = 6.685739983493502 (0.0296055% change) + iteration 164: trace = 6.703497346238292 (0.0280737% change) + linmin: converged after 4 iterations. + iteration 165: trace = 6.700595878303398 (0.0432923% change) + linmin: converged after 9 iterations. + iteration 166: trace = 6.696527313068026 (0.0607379% change) + linmin: converged after 5 iterations. + iteration 167: trace = 6.69268119447419 (0.057451% change) + linmin: converged after 7 iterations. + iteration 168: trace = 6.688677049552969 (0.0598466% change) linmin: converged after 3 iterations. - iteration 170: trace = 6.684455635028102 (0.0192121% change) + iteration 169: trace = 6.686942732733815 (0.0259325% change) linmin: converged after 3 iterations. - iteration 171: trace = 6.682974133859655 (0.0221658% change) + iteration 170: trace = 6.685518855776348 (0.0212957% change) linmin: converged after 3 iterations. - iteration 172: trace = 6.681940912528768 (0.0154617% change) - linmin: converged after 5 iterations. - iteration 173: trace = 6.681084770560249 (0.0128136% change) + iteration 171: trace = 6.684005705162724 (0.0226358% change) + linmin: converged after 3 iterations. + iteration 172: trace = 6.683055585550433 (0.0142158% change) linmin: converged after 4 iterations. - iteration 174: trace = 6.67970035422904 (0.0207236% change) + iteration 173: trace = 6.682077250719044 (0.0146401% change) linmin: converged after 4 iterations. - iteration 175: trace = 6.678201073651787 (0.0224478% change) + iteration 174: trace = 6.680706089298033 (0.0205221% change) linmin: converged after 4 iterations. - iteration 176: trace = 6.676815853159746 (0.0207446% change) + iteration 175: trace = 6.679288876253398 (0.0212158% change) linmin: converged after 4 iterations. - iteration 177: trace = 6.674980260576841 (0.0274958% change) + iteration 176: trace = 6.67769860474827 (0.0238118% change) linmin: converged after 4 iterations. - iteration 178: trace = 6.673011495981964 (0.029499% change) + iteration 177: trace = 6.675983319281102 (0.0256901% change) linmin: converged after 4 iterations. - iteration 179: trace = 6.671101800743234 (0.0286223% change) + iteration 178: trace = 6.674070448935363 (0.0286571% change) + linmin: converged after 5 iterations. + iteration 179: trace = 6.671905339047649 (0.0324459% change) linmin: converged after 4 iterations. - iteration 180: trace = 6.669499722953774 (0.0240181% change) + iteration 180: trace = 6.670433407164131 (0.0220641% change) linmin: converged after 4 iterations. - iteration 181: trace = 6.668410911847893 (0.0163266% change) + iteration 181: trace = 6.669409020171365 (0.0153583% change) linmin: converged after 4 iterations. - iteration 182: trace = 6.667342381864346 (0.016025% change) + iteration 182: trace = 6.668180561876174 (0.018421% change) linmin: converged after 4 iterations. - iteration 183: trace = 6.666216424602033 (0.0168891% change) + iteration 183: trace = 6.667087337699036 (0.016396% change) linmin: converged after 4 iterations. - iteration 184: trace = 6.665554827706494 (0.00992512% change) - linmin: converged after 3 iterations. - iteration 185: trace = 6.665106293874628 (0.00672936% change) + iteration 184: trace = 6.666481287171367 (0.0090906% change) linmin: converged after 4 iterations. - iteration 186: trace = 6.664528835344536 (0.00866428% change) + iteration 185: trace = 6.665969009287798 (0.00768468% change) linmin: converged after 4 iterations. - iteration 187: trace = 6.663957288068281 (0.00857633% change) + iteration 186: trace = 6.665376381456404 (0.00889074% change) linmin: converged after 3 iterations. - iteration 188: trace = 6.663542183959137 (0.00622929% change) + iteration 187: trace = 6.664850263268718 (0.00789361% change) linmin: converged after 3 iterations. - iteration 189: trace = 6.663082759104757 (0.00689484% change) + iteration 188: trace = 6.664377217486245 (0.00709787% change) linmin: converged after 4 iterations. - iteration 190: trace = 6.662460864341498 (0.00933387% change) + iteration 189: trace = 6.663879358752522 (0.00747073% change) + linmin: converged after 5 iterations. + iteration 190: trace = 6.663329858957248 (0.00824628% change) linmin: converged after 4 iterations. - iteration 191: trace = 6.661699427146337 (0.0114294% change) + iteration 191: trace = 6.662526578960382 (0.012056% change) linmin: converged after 4 iterations. - iteration 192: trace = 6.660790647771726 (0.0136428% change) + iteration 192: trace = 6.661487939743962 (0.0155905% change) linmin: converged after 4 iterations. - iteration 193: trace = 6.660009515564351 (0.011728% change) - linmin: converged after 3 iterations. - iteration 194: trace = 6.659479416569215 (0.00795975% change) - linmin: converged after 3 iterations. - iteration 195: trace = 6.658939745613951 (0.00810413% change) - linmin: converged after 5 iterations. - iteration 196: trace = 6.658371335571489 (0.00853641% change) - linmin: converged after 3 iterations. - iteration 197: trace = 6.658028192771436 (0.00515369% change) + iteration 193: trace = 6.660741482372119 (0.0112062% change) + linmin: converged after 4 iterations. + iteration 194: trace = 6.660214767360173 (0.00790807% change) + linmin: converged after 4 iterations. + iteration 195: trace = 6.65959843248577 (0.00925441% change) linmin: converged after 3 iterations. - iteration 198: trace = 6.65780389832038 (0.00336884% change) + iteration 196: trace = 6.659013590820788 (0.00878232% change) linmin: converged after 3 iterations. - iteration 199: trace = 6.657527938522096 (0.00414499% change) + iteration 197: trace = 6.658670540881428 (0.0051518% change) linmin: converged after 3 iterations. - iteration 200: trace = 6.657210110490546 (0.00477408% change) + iteration 198: trace = 6.65841493196519 (0.00383881% change) linmin: converged after 3 iterations. - iteration 201: trace = 6.656939773203598 (0.0040609% change) + iteration 199: trace = 6.658130065745863 (0.00427838% change) linmin: converged after 3 iterations. - iteration 202: trace = 6.65663275280087 (0.00461214% change) + iteration 200: trace = 6.657842009810334 (0.00432647% change) linmin: converged after 4 iterations. - iteration 203: trace = 6.656220181129199 (0.0061981% change) + iteration 201: trace = 6.657556259711143 (0.00429202% change) linmin: converged after 3 iterations. - iteration 204: trace = 6.655787210539536 (0.00650496% change) + iteration 202: trace = 6.657216709973985 (0.00510035% change) + linmin: converged after 4 iterations. + iteration 203: trace = 6.656852095998891 (0.00547712% change) linmin: converged after 3 iterations. - iteration 205: trace = 6.655354811029838 (0.00649681% change) + iteration 204: trace = 6.656459058615156 (0.00590443% change) + linmin: converged after 4 iterations. + iteration 205: trace = 6.655958827168101 (0.00751526% change) linmin: converged after 3 iterations. - iteration 206: trace = 6.654965899747946 (0.00584376% change) + iteration 206: trace = 6.655516807588693 (0.00664118% change) linmin: converged after 3 iterations. - iteration 207: trace = 6.654688657768218 (0.00416603% change) + iteration 207: trace = 6.655239798139959 (0.00416219% change) linmin: converged after 3 iterations. - iteration 208: trace = 6.654418905049741 (0.00405366% change) + iteration 208: trace = 6.654966209363305 (0.00411096% change) linmin: converged after 3 iterations. - iteration 209: trace = 6.654089275950134 (0.00495366% change) + iteration 209: trace = 6.654615756002599 (0.00526618% change) resetting CG direction... + linmin: converged after 3 iterations. + iteration 210: trace = 6.653979604991168 (0.00956% change) linmin: converged after 4 iterations. - iteration 210: trace = 6.65353050680927 (0.00839773% change) + iteration 211: trace = 6.653218593654713 (0.0114376% change) linmin: converged after 4 iterations. - iteration 211: trace = 6.652818155630912 (0.0107069% change) + iteration 212: trace = 6.652201431611209 (0.0152894% change) linmin: converged after 4 iterations. - iteration 212: trace = 6.651859015156793 (0.0144181% change) + iteration 213: trace = 6.65147749573334 (0.0108832% change) linmin: converged after 3 iterations. - iteration 213: trace = 6.651104171634607 (0.0113485% change) - linmin: converged after 4 iterations. - iteration 214: trace = 6.650627750983518 (0.00716329% change) - large trace change predicted (0.0177726%) + iteration 214: trace = 6.650964114119063 (0.00771861% change) + large trace change predicted (0.0193546%) linmin: converged after 3 iterations. - iteration 215: trace = 6.649437249189945 (0.0179022% change) + iteration 215: trace = 6.649666222529873 (0.0195162% change) linmin: converged after 3 iterations. - iteration 216: trace = 6.648413225964701 (0.0154013% change) + iteration 216: trace = 6.64868042765127 (0.0148258% change) linmin: converged after 3 iterations. - iteration 217: trace = 6.647960793560716 (0.00680535% change) + iteration 217: trace = 6.648057836496214 (0.00936457% change) linmin: converged after 3 iterations. - iteration 218: trace = 6.647543225011817 (0.00628135% change) + iteration 218: trace = 6.647743680490572 (0.00472564% change) linmin: converged after 3 iterations. - iteration 219: trace = 6.647045240060661 (0.00749154% change) - linmin: converged after 9 iterations. - iteration 220: trace = 6.646132649523531 (0.0137302% change) + iteration 219: trace = 6.647208628992315 (0.00804894% change) + linmin: converged after 3 iterations. + iteration 220: trace = 6.646298117029749 (0.0136986% change) + linmin: converged after 3 iterations. + iteration 221: trace = 6.645599180900577 (0.0105167% change) + linmin: converged after 3 iterations. + iteration 222: trace = 6.644595576685413 (0.0151029% change) linmin: converged after 3 iterations. - iteration 221: trace = 6.645487984623257 (0.00970032% change) + iteration 223: trace = 6.644097086546495 (0.00750247% change) + linmin: converged after 3 iterations. + iteration 224: trace = 6.643772772082394 (0.00488136% change) linmin: converged after 4 iterations. - iteration 222: trace = 6.644378773638831 (0.0166926% change) - linmin: converged after 6 iterations. - iteration 223: trace = 6.643944767391035 (0.00653214% change) + iteration 225: trace = 6.643495814646651 (0.00416876% change) + large trace change predicted (0.0106768%) linmin: converged after 4 iterations. - iteration 224: trace = 6.643664019338058 (0.00422571% change) - linmin: converged after 3 iterations. - iteration 225: trace = 6.64332820593677 (0.00505477% change) - large trace change predicted (0.0103065%) + iteration 226: trace = 6.642785205699263 (0.0106969% change) linmin: converged after 4 iterations. - iteration 226: trace = 6.642643324643781 (0.0103098% change) + iteration 227: trace = 6.642287015948828 (0.00749999% change) + linmin: converged after 5 iterations. + iteration 228: trace = 6.64174583793026 (0.0081478% change) linmin: converged after 4 iterations. - iteration 227: trace = 6.642051208593299 (0.00891426% change) + iteration 229: trace = 6.641208328703908 (0.00809322% change) linmin: converged after 4 iterations. - iteration 228: trace = 6.64157854661328 (0.00711646% change) + iteration 230: trace = 6.640747751722186 (0.00693538% change) linmin: converged after 4 iterations. - iteration 229: trace = 6.641038717103832 (0.00812836% change) + iteration 231: trace = 6.640529350610269 (0.00328886% change) linmin: converged after 4 iterations. - iteration 230: trace = 6.640707914272707 (0.00498132% change) - linmin: converged after 3 iterations. - iteration 231: trace = 6.640453786039423 (0.0038269% change) - linmin: converged after 5 iterations. - iteration 232: trace = 6.64016316627796 (0.0043766% change) + iteration 232: trace = 6.640209002378969 (0.00482425% change) linmin: converged after 4 iterations. - iteration 233: trace = 6.639743713274357 (0.00631711% change) + iteration 233: trace = 6.639843694588195 (0.0055016% change) linmin: converged after 5 iterations. - iteration 234: trace = 6.639544583635618 (0.0029991% change) + iteration 234: trace = 6.639595338447476 (0.00374046% change) linmin: converged after 4 iterations. - iteration 235: trace = 6.639282699782756 (0.00394438% change) + iteration 235: trace = 6.639337712689807 (0.00388022% change) linmin: converged after 4 iterations. - iteration 236: trace = 6.639199970545302 (0.00124606% change) - linmin: converged after 3 iterations. - iteration 237: trace = 6.639142258329993 (0.000869268% change) - linmin: converged after 3 iterations. - iteration 238: trace = 6.639077815760677 (0.000970651% change) + iteration 236: trace = 6.639222719883426 (0.00173201% change) linmin: converged after 3 iterations. - iteration 239: trace = 6.63900571480012 (0.00108601% change) + iteration 237: trace = 6.639165809398814 (0.00085719% change) linmin: converged after 3 iterations. - iteration 240: trace = 6.638961920800485 (0.000659649% change) + iteration 238: trace = 6.639089694226782 (0.00114646% change) linmin: converged after 4 iterations. - iteration 241: trace = 6.638889265379303 (0.00109439% change) - linmin: converged after 9 iterations. - iteration 242: trace = 6.638839156673328 (0.000754778% change) - linmin: converged after 6 iterations. - iteration 243: trace = 6.638817271016363 (0.000329661% change) + iteration 239: trace = 6.639015513604635 (0.00111734% change) linmin: converged after 4 iterations. - iteration 244: trace = 6.638804458011224 (0.000193002% change) + iteration 240: trace = 6.638972352133721 (0.000650121% change) linmin: converged after 7 iterations. - iteration 245: trace = 6.63879256208756 (0.000179188% change) + iteration 241: trace = 6.638902462342726 (0.00105273% change) linmin: converged after 5 iterations. - iteration 246: trace = 6.638785642117927 (0.000104235% change) - linmin: converged after 4 iterations. - iteration 247: trace = 6.638774357143365 (0.000169986% change) - linmin: converged after 4 iterations. - iteration 248: trace = 6.638762419902748 (0.000179811% change) + iteration 242: trace = 6.638846994028447 (0.000835508% change) + linmin: converged after 7 iterations. + iteration 243: trace = 6.638819500466276 (0.000414132% change) linmin: converged after 3 iterations. - iteration 249: trace = 6.638756892922508 (8.32532e-05% change) - linmin: converged after 5 iterations. - iteration 250: trace = 6.638752819643989 (6.13561e-05% change) + iteration 244: trace = 6.63880608064523 (0.000202142% change) linmin: converged after 3 iterations. - iteration 251: trace = 6.63874927416594 (5.34058e-05% change) + iteration 245: trace = 6.638792717858658 (0.000201283% change) linmin: converged after 4 iterations. - iteration 252: trace = 6.638747235213456 (3.07129e-05% change) + iteration 246: trace = 6.638786869744692 (8.80901e-05% change) + large trace change predicted (0.000180012%) linmin: converged after 3 iterations. - iteration 253: trace = 6.63874557978159 (2.49359e-05% change) - linmin: converged after 5 iterations. - iteration 254: trace = 6.638743011193025 (3.86909e-05% change) - linmin: converged after 6 iterations. - iteration 255: trace = 6.638741044421006 (2.96257e-05% change) - linmin: converged after 6 iterations. - iteration 256: trace = 6.638739280427623 (2.65712e-05% change) - linmin: converged after 4 iterations. - iteration 257: trace = 6.638738498218535 (1.17825e-05% change) + iteration 247: trace = 6.638774923260716 (0.00017995% change) linmin: converged after 3 iterations. - iteration 258: trace = 6.638737828200221 (1.00926e-05% change) - linmin: converged after 4 iterations. - iteration 259: trace = 6.638737464213616 (5.48277e-06% change) - large trace change predicted (1.11011e-05%) + iteration 248: trace = 6.638764420528742 (0.000158203% change) linmin: converged after 3 iterations. - iteration 260: trace = 6.638736727271766 (1.11006e-05% change) + iteration 249: trace = 6.638757353489586 (0.000106451% change) + linmin: converged after 4 iterations. + iteration 250: trace = 6.638753655777196 (5.56989e-05% change) linmin: converged after 3 iterations. - iteration 261: trace = 6.638736181512872 (8.22082e-06% change) + iteration 251: trace = 6.638749452632469 (6.33123e-05% change) linmin: converged after 4 iterations. - iteration 262: trace = 6.638735682437151 (7.51763e-06% change) - linmin: converged after 2 iterations. - iteration 263: trace = 6.638735297469644 (5.79881e-06% change) + iteration 252: trace = 6.63874762843966 (2.7478e-05% change) + linmin: converged after 5 iterations. + iteration 253: trace = 6.638745770381474 (2.79881e-05% change) linmin: converged after 4 iterations. - iteration 264: trace = 6.638735062412199 (3.5407e-06% change) + iteration 254: trace = 6.638743654139198 (3.18771e-05% change) linmin: converged after 4 iterations. - iteration 265: trace = 6.638734959978824 (1.54297e-06% change) - linmin: converged after 11 iterations. - iteration 266: trace = 6.638734784019256 (2.6505e-06% change) - linmin: converged after 6 iterations. - iteration 267: trace = 6.638734592568151 (2.88385e-06% change) - linmin: converged after 13 iterations. - iteration 268: trace = 6.638734439874332 (2.30004e-06% change) - linmin: converged after 4 iterations. - iteration 269: trace = 6.638734297757939 (2.14072e-06% change) + iteration 255: trace = 6.638741350734973 (3.46964e-05% change) linmin: converged after 4 iterations. - iteration 270: trace = 6.638734209238205 (1.33338e-06% change) - linmin: converged after 22 iterations. - iteration 271: trace = 6.638734172736284 (5.49833e-07% change) + iteration 256: trace = 6.638739804709138 (2.32879e-05% change) linmin: converged after 5 iterations. - iteration 272: trace = 6.638734126806183 (6.9185e-07% change) - linmin: converged after 6 iterations. - iteration 273: trace = 6.638734049139085 (1.16991e-06% change) + iteration 257: trace = 6.638738669251487 (1.71035e-05% change) + linmin: converged after 5 iterations. + iteration 258: trace = 6.638737995315019 (1.01516e-05% change) linmin: converged after 6 iterations. - iteration 274: trace = 6.638733996458739 (7.9353e-07% change) - linmin: converged after 17 iterations. - iteration 275: trace = 6.638733928256021 (1.02735e-06% change) - linmin: converged after 8 iterations. - iteration 276: trace = 6.638733864854569 (9.55023e-07% change) + iteration 259: trace = 6.63873760814984 (5.83191e-06% change) + linmin: converged after 4 iterations. + iteration 260: trace = 6.638736975731822 (9.52618e-06% change) + linmin: converged after 3 iterations. + iteration 261: trace = 6.638736294176336 (1.02663e-05% change) linmin: converged after 5 iterations. - iteration 277: trace = 6.638733827572725 (5.61581e-07% change) - linmin: converged after 11 iterations. - iteration 278: trace = 6.638733802915664 (3.71412e-07% change) - linmin: converged after 7 iterations. - iteration 279: trace = 6.638733768579168 (5.17215e-07% change) - resetting CG direction... + iteration 262: trace = 6.638735839151034 (6.8541e-06% change) linmin: converged after 5 iterations. - iteration 280: trace = 6.638733756338033 (1.8439e-07% change) - linmin: converged after 3 iterations. - iteration 281: trace = 6.638733742254126 (2.12147e-07% change) + iteration 263: trace = 6.638735345491657 (7.43605e-06% change) linmin: converged after 3 iterations. - iteration 282: trace = 6.638733724900183 (2.61404e-07% change) - linmin: converged after 8 iterations. - iteration 283: trace = 6.638733705213524 (2.96542e-07% change) + iteration 264: trace = 6.638735094546482 (3.78001e-06% change) + linmin: converged after 20 iterations. + iteration 265: trace = 6.638734983224069 (1.67686e-06% change) + linmin: converged after 5 iterations. + iteration 266: trace = 6.638734801873257 (2.73171e-06% change) linmin: converged after 4 iterations. - iteration 284: trace = 6.638733691658619 (2.04179e-07% change) + iteration 267: trace = 6.638734654017373 (2.22717e-06% change) linmin: converged after 5 iterations. - iteration 285: trace = 6.638733669490968 (3.33914e-07% change) + iteration 268: trace = 6.638734484498977 (2.55347e-06% change) linmin: converged after 7 iterations. - iteration 286: trace = 6.638733650986479 (2.78735e-07% change) + iteration 269: trace = 6.638734332130647 (2.29514e-06% change) + linmin: converged after 7 iterations. + iteration 270: trace = 6.63873420457886 (1.92133e-06% change) linmin: converged after 4 iterations. - iteration 287: trace = 6.638733642951382 (1.21034e-07% change) - linmin: converged after 18 iterations. - iteration 288: trace = 6.638733629612545 (2.00924e-07% change) - linmin: converged after 10 iterations. - iteration 289: trace = 6.638733611583582 (2.71572e-07% change) - linmin: converged after 10 iterations. - iteration 290: trace = 6.638733588865441 (3.42206e-07% change) + iteration 271: trace = 6.638734170222909 (5.17508e-07% change) + linmin: converged after 7 iterations. + iteration 272: trace = 6.638734116756808 (8.05366e-07% change) linmin: converged after 5 iterations. - iteration 291: trace = 6.638733574592166 (2.15e-07% change) - linmin: converged after 21 iterations. - iteration 292: trace = 6.63873355337761 (3.19557e-07% change) + iteration 273: trace = 6.638734058698566 (8.74538e-07% change) + linmin: converged after 5 iterations. + iteration 274: trace = 6.63873399546925 (9.5243e-07% change) linmin: converged after 4 iterations. - iteration 293: trace = 6.638733545016619 (1.25943e-07% change) - linmin: converged after 2 iterations. - iteration 294: trace = 6.638733539502492 (8.30599e-08% change) + iteration 275: trace = 6.638733932248243 (9.52305e-07% change) + linmin: converged after 5 iterations. + iteration 276: trace = 6.638733852553821 (1.20045e-06% change) linmin: converged after 4 iterations. - iteration 295: trace = 6.638733533293647 (9.35245e-08% change) - linmin: converged after 9 iterations. - iteration 296: trace = 6.6387335213748 (1.79535e-07% change) + iteration 277: trace = 6.63873382391973 (4.31319e-07% change) + linmin: converged after 5 iterations. + iteration 278: trace = 6.638733792293237 (4.76393e-07% change) + linmin: converged after 5 iterations. + iteration 279: trace = 6.638733763512676 (4.33525e-07% change) + resetting CG direction... + linmin: converged after 16 iterations. + iteration 280: trace = 6.638733752107141 (1.71803e-07% change) linmin: converged after 4 iterations. - iteration 297: trace = 6.638733507025406 (2.16147e-07% change) + iteration 281: trace = 6.63873373936176 (1.91985e-07% change) linmin: converged after 5 iterations. - iteration 298: trace = 6.638733498379596 (1.30233e-07% change) + iteration 282: trace = 6.638733721252703 (2.72779e-07% change) + linmin: converged after 4 iterations. + iteration 283: trace = 6.638733697470379 (3.58236e-07% change) + linmin: converged after 4 iterations. + iteration 284: trace = 6.638733685366086 (1.82328e-07% change) + linmin: converged after 4 iterations. + iteration 285: trace = 6.638733662926075 (3.38016e-07% change) + linmin: converged after 4 iterations. + iteration 286: trace = 6.638733649275423 (2.05621e-07% change) linmin: converged after 5 iterations. - iteration 299: trace = 6.638733494484282 (5.86756e-08% change) - linmin: converged after 13 iterations. - iteration 300: trace = 6.638733490927248 (5.358e-08% change) - linmin: converged after 7 iterations. - iteration 301: trace = 6.638733485200473 (8.62631e-08% change) - linmin: converged after 6 iterations. - iteration 302: trace = 6.638733476865669 (1.25548e-07% change) + iteration 287: trace = 6.638733639159769 (1.52373e-07% change) linmin: converged after 4 iterations. - iteration 303: trace = 6.638733473190711 (5.53563e-08% change) + iteration 288: trace = 6.638733628871877 (1.54968e-07% change) + large trace change predicted (3.97332e-07%) + linmin: converged after 5 iterations. + iteration 289: trace = 6.638733602494101 (3.97331e-07% change) + linmin: converged after 8 iterations. + iteration 290: trace = 6.638733579895577 (3.40404e-07% change) linmin: converged after 4 iterations. - iteration 304: trace = 6.638733468883077 (6.48864e-08% change) + iteration 291: trace = 6.63873356599051 (2.09454e-07% change) linmin: converged after 7 iterations. - iteration 305: trace = 6.638733466908565 (2.97423e-08% change) + iteration 292: trace = 6.638733550713064 (2.30126e-07% change) linmin: converged after 4 iterations. - iteration 306: trace = 6.638733465375948 (2.3086e-08% change) + iteration 293: trace = 6.638733543728417 (1.05211e-07% change) + linmin: converged after 4 iterations. + iteration 294: trace = 6.638733537913732 (8.75873e-08% change) linmin: converged after 14 iterations. - iteration 307: trace = 6.638733464134324 (1.87027e-08% change) + iteration 295: trace = 6.638733531219156 (1.00841e-07% change) + large trace change predicted (2.23511e-07%) + linmin: converged after 10 iterations. + iteration 296: trace = 6.638733516381063 (2.23508e-07% change) linmin: converged after 4 iterations. - iteration 308: trace = 6.638733462306688 (2.75299e-08% change) + iteration 297: trace = 6.638733504961065 (1.72021e-07% change) + linmin: converged after 13 iterations. + iteration 298: trace = 6.638733499170597 (8.72225e-08% change) + linmin: converged after 6 iterations. + iteration 299: trace = 6.638733494745578 (6.66546e-08% change) linmin: converged after 4 iterations. - iteration 309: trace = 6.638733460482195 (2.74826e-08% change) + iteration 300: trace = 6.63873349025442 (6.76508e-08% change) linmin: converged after 4 iterations. - iteration 310: trace = 6.63873345961143 (1.31164e-08% change) + iteration 301: trace = 6.638733483199136 (1.06275e-07% change) + linmin: converged after 6 iterations. + iteration 302: trace = 6.638733477349042 (8.81206e-08% change) linmin: converged after 4 iterations. - iteration 311: trace = 6.638733458642567 (1.45941e-08% change) + iteration 303: trace = 6.638733471926166 (8.16854e-08% change) linmin: converged after 4 iterations. - iteration 312: trace = 6.638733458134778 (7.64888e-09% change) - linmin: converged after 5 iterations. - iteration 313: trace = 6.638733457645783 (7.3658e-09% change) + iteration 304: trace = 6.638733468406597 (5.30157e-08% change) linmin: converged after 4 iterations. - iteration 314: trace = 6.638733457352856 (4.41239e-09% change) - linmin: converged after 4 iterations. - iteration 315: trace = 6.63873345684477 (7.65336e-09% change) + iteration 305: trace = 6.638733466630242 (2.67574e-08% change) + linmin: converged after 13 iterations. + iteration 306: trace = 6.638733465585219 (1.57413e-08% change) linmin: converged after 5 iterations. - iteration 316: trace = 6.638733456403953 (6.64008e-09% change) + iteration 307: trace = 6.638733463666293 (2.8905e-08% change) linmin: converged after 4 iterations. - iteration 317: trace = 6.638733456152282 (3.79094e-09% change) + iteration 308: trace = 6.638733461560223 (3.1724e-08% change) linmin: converged after 4 iterations. - iteration 318: trace = 6.638733456030275 (1.83781e-09% change) - linmin: converged after 3 iterations. - iteration 319: trace = 6.638733455903995 (1.90217e-09% change) - linmin: converged after 4 iterations. - iteration 320: trace = 6.638733455817198 (1.30742e-09% change) + iteration 309: trace = 6.638733460353873 (1.81714e-08% change) + linmin: converged after 7 iterations. + iteration 310: trace = 6.638733459372367 (1.47845e-08% change) + linmin: converged after 7 iterations. + iteration 311: trace = 6.638733458546906 (1.2434e-08% change) linmin: converged after 4 iterations. - iteration 321: trace = 6.638733455756419 (9.1552e-10% change) - linmin: converged after 3 iterations. - iteration 322: trace = 6.638733455702256 (8.15875e-10% change) + iteration 312: trace = 6.638733458034511 (7.71826e-09% change) + linmin: converged after 7 iterations. + iteration 313: trace = 6.638733457621008 (6.22864e-09% change) + linmin: converged after 15 iterations. + iteration 314: trace = 6.638733457335751 (4.29686e-09% change) + large trace change predicted (1.06967e-08%) linmin: converged after 5 iterations. - iteration 323: trace = 6.638733455632201 (1.05525e-09% change) - linmin: converged after 4 iterations. - iteration 324: trace = 6.638733455567437 (9.75537e-10% change) - linmin: converged after 2 iterations. - iteration 325: trace = 6.638733455543287 (3.63781e-10% change) - linmin: converged after 3 iterations. - iteration 326: trace = 6.638733455532377 (1.64331e-10% change) + iteration 315: trace = 6.638733456625658 (1.06962e-08% change) + linmin: converged after 6 iterations. + iteration 316: trace = 6.638733456304072 (4.84408e-09% change) + linmin: converged after 15 iterations. + iteration 317: trace = 6.638733456122004 (2.74251e-09% change) linmin: converged after 3 iterations. - iteration 327: trace = 6.638733455516046 (2.45995e-10% change) + iteration 318: trace = 6.638733455993431 (1.93672e-09% change) + linmin: converged after 19 iterations. + iteration 319: trace = 6.638733455877123 (1.75196e-09% change) + linmin: converged after 13 iterations. + iteration 320: trace = 6.638733455803544 (1.10832e-09% change) + linmin: converged after 12 iterations. + iteration 321: trace = 6.638733455753677 (7.51162e-10% change) + linmin: converged after 21 iterations. + iteration 322: trace = 6.638733455681622 (1.08536e-09% change) + linmin: converged after 18 iterations. + iteration 323: trace = 6.638733455613798 (1.02165e-09% change) linmin: converged after 4 iterations. - iteration 328: trace = 6.638733455504073 (1.80359e-10% change) + iteration 324: trace = 6.638733455575554 (5.76061e-10% change) + linmin: converged after 9 iterations. + iteration 325: trace = 6.638733455551931 (3.55848e-10% change) linmin: converged after 4 iterations. - iteration 329: trace = 6.638733455493956 (1.52397e-10% change) + iteration 326: trace = 6.638733455530565 (3.21839e-10% change) + linmin: converged after 9 iterations. + iteration 327: trace = 6.638733455520651 (1.49333e-10% change) + linmin: converged after 10 iterations. + iteration 328: trace = 6.638733455508835 (1.77977e-10% change) + linmin: converged after 2 iterations. + iteration 329: trace = 6.638733455498822 (1.50832e-10% change) + linmin: converged after 4 iterations. + iteration 330: trace = 6.638733455486697 (1.82646e-10% change) linmin: converged after 6 iterations. - iteration 330: trace = 6.638733455486666 (1.09799e-10% change) - linmin: converged after 3 iterations. - iteration 331: trace = 6.63873345548043 (9.39321e-11% change) + iteration 331: trace = 6.638733455483321 (5.08526e-11% change) Finished solving for bands 1 to 8 after 331 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.407624, 0.596325, 0.643243, 0.739976, 1.03397, 1.05588, 1.19281, 1.24454 -elapsed time for k point: 4.580918312072754 +elapsed time for k point: 13.64102578163147 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.626057620494977 (0.100232% change) + iteration 1: trace = 6.6260576237697 (0.100232% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.622613126482808 (0.0519976% change) + iteration 2: trace = 6.622613136247769 (0.0519975% change) linmin: converged after 3 iterations. - iteration 3: trace = 6.620673744694375 (0.0292885% change) + iteration 3: trace = 6.620673751098646 (0.0292886% change) linmin: converged after 3 iterations. - iteration 4: trace = 6.619597684089716 (0.0162544% change) + iteration 4: trace = 6.619597693969425 (0.0162543% change) linmin: converged after 3 iterations. - iteration 5: trace = 6.618315086898861 (0.0193776% change) + iteration 5: trace = 6.618315103587323 (0.0193775% change) linmin: converged after 3 iterations. - iteration 6: trace = 6.617219271073397 (0.0165587% change) - linmin: converged after 4 iterations. - iteration 7: trace = 6.615295852367035 (0.0290711% change) + iteration 6: trace = 6.617219281266017 (0.0165588% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.61417947460509 (0.0168771% change) + iteration 7: trace = 6.615295857082153 (0.0290712% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.613750790278417 (0.0064815% change) + iteration 8: trace = 6.614179476934057 (0.0168772% change) + linmin: converged after 3 iterations. + iteration 9: trace = 6.613750797099966 (0.00648143% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.613492231709061 (0.00390949% change) - linmin: converged after 5 iterations. - iteration 11: trace = 6.613099991406017 (0.00593109% change) + iteration 10: trace = 6.613492239262217 (0.00390947% change) + linmin: converged after 8 iterations. + iteration 11: trace = 6.613099998232477 (0.0059311% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.612508174275854 (0.00894956% change) - linmin: converged after 3 iterations. - iteration 13: trace = 6.611911605435617 (0.00902223% change) - linmin: converged after 3 iterations. - iteration 14: trace = 6.611621978609148 (0.00438048% change) + iteration 12: trace = 6.612508450138579 (0.0089455% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.61152879661069 (0.00140938% change) + iteration 13: trace = 6.611911614851758 (0.00902626% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.611478379278624 (0.00076257% change) - linmin: converged after 3 iterations. - iteration 17: trace = 6.611426400397185 (0.000786195% change) + iteration 14: trace = 6.61162197986756 (0.0043806% change) + linmin: converged after 14 iterations. + iteration 15: trace = 6.611528800444471 (0.00140934% change) + linmin: converged after 11 iterations. + iteration 16: trace = 6.611478383867063 (0.000762558% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.611356798514873 (0.00105276% change) + iteration 17: trace = 6.611426401522207 (0.000786247% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.611309368975563 (0.000717398% change) + iteration 18: trace = 6.611356799706302 (0.00105276% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.611236277607452 (0.00110556% change) + iteration 19: trace = 6.611309374215812 (0.000717336% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.611184239700009 (0.000787116% change) + iteration 20: trace = 6.611236278071851 (0.00110563% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.611157390617158 (0.000406117% change) - linmin: converged after 6 iterations. - iteration 23: trace = 6.611149761229047 (0.000115402% change) + iteration 21: trace = 6.61118424056561 (0.00078711% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.611137418246711 (0.0001867% change) + iteration 22: trace = 6.611157392516317 (0.000406101% change) linmin: converged after 4 iterations. - iteration 25: trace = 6.611117109676448 (0.000307188% change) - linmin: converged after 8 iterations. - iteration 26: trace = 6.611106887867352 (0.000154616% change) - linmin: converged after 7 iterations. - iteration 27: trace = 6.611093350475041 (0.000204768% change) - linmin: converged after 5 iterations. - iteration 28: trace = 6.611088832485065 (6.83396e-05% change) + iteration 23: trace = 6.611149765657109 (0.000115364% change) + linmin: converged after 4 iterations. + iteration 24: trace = 6.611137418834302 (0.000186758% change) + linmin: converged after 4 iterations. + iteration 25: trace = 6.611117110368845 (0.000307186% change) + linmin: converged after 4 iterations. + iteration 26: trace = 6.611106889872412 (0.000154596% change) + linmin: converged after 4 iterations. + iteration 27: trace = 6.611093350540525 (0.000204797% change) linmin: converged after 5 iterations. - iteration 29: trace = 6.61108683176395 (3.02631e-05% change) - linmin: converged after 3 iterations. - iteration 30: trace = 6.611085128924971 (2.57573e-05% change) - linmin: converged after 3 iterations. - iteration 31: trace = 6.611082646646197 (3.75472e-05% change) + iteration 28: trace = 6.611088832478344 (6.83406e-05% change) + linmin: converged after 4 iterations. + iteration 29: trace = 6.611086832035665 (3.02589e-05% change) + linmin: converged after 4 iterations. + iteration 30: trace = 6.611085130062883 (2.57442e-05% change) + linmin: converged after 4 iterations. + iteration 31: trace = 6.61108264676884 (3.75626e-05% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.611078563818122 (6.17573e-05% change) + iteration 32: trace = 6.611078563945897 (6.17573e-05% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.611077155557211 (2.13015e-05% change) + iteration 33: trace = 6.611077156727883 (2.12858e-05% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.611075809316514 (2.03634e-05% change) - linmin: converged after 9 iterations. - iteration 35: trace = 6.611075193967333 (9.30785e-06% change) + iteration 34: trace = 6.611075809350823 (2.03806e-05% change) + linmin: converged after 5 iterations. + iteration 35: trace = 6.611075193950397 (9.30863e-06% change) linmin: converged after 2 iterations. - iteration 36: trace = 6.611074698880083 (7.48876e-06% change) - linmin: converged after 6 iterations. - iteration 37: trace = 6.611074407551921 (4.40667e-06% change) - large trace change predicted (9.33295e-06%) - linmin: converged after 9 iterations. - iteration 38: trace = 6.611073790582134 (9.33237e-06% change) - linmin: converged after 3 iterations. - iteration 39: trace = 6.611073203369893 (8.88225e-06% change) - linmin: converged after 4 iterations. - iteration 40: trace = 6.611073052540952 (2.28146e-06% change) - linmin: converged after 15 iterations. - iteration 41: trace = 6.611072941977674 (1.6724e-06% change) + iteration 36: trace = 6.611074698908572 (7.48807e-06% change) + linmin: converged after 2 iterations. + iteration 37: trace = 6.611074407571144 (4.40681e-06% change) + large trace change predicted (9.33325e-06%) + linmin: converged after 5 iterations. + iteration 38: trace = 6.611073790580959 (9.33268e-06% change) linmin: converged after 3 iterations. - iteration 42: trace = 6.611072861004637 (1.22481e-06% change) - linmin: converged after 8 iterations. - iteration 43: trace = 6.61107280858274 (7.92941e-07% change) + iteration 39: trace = 6.611073203395692 (8.88184e-06% change) linmin: converged after 2 iterations. - iteration 44: trace = 6.611072776030954 (4.92383e-07% change) + iteration 40: trace = 6.611073052666175 (2.27996e-06% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.611072738168386 (5.72714e-07% change) - linmin: converged after 15 iterations. - iteration 46: trace = 6.611072698875848 (5.94344e-07% change) + iteration 41: trace = 6.611072941982572 (1.67422e-06% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.611072683717714 (2.29284e-07% change) - linmin: converged after 4 iterations. - iteration 48: trace = 6.611072672237301 (1.73654e-07% change) + iteration 42: trace = 6.611072860997705 (1.22499e-06% change) + linmin: converged after 19 iterations. + iteration 43: trace = 6.611072808571613 (7.93004e-07% change) + linmin: converged after 2 iterations. + iteration 44: trace = 6.611072776009633 (4.92537e-07% change) + linmin: converged after 5 iterations. + iteration 45: trace = 6.611072738166845 (5.72415e-07% change) linmin: converged after 3 iterations. - iteration 49: trace = 6.611072662758709 (1.43374e-07% change) + iteration 46: trace = 6.61107269887773 (5.94293e-07% change) linmin: converged after 3 iterations. - iteration 50: trace = 6.61107265697399 (8.75005e-08% change) - linmin: converged after 8 iterations. - iteration 51: trace = 6.611072652142187 (7.30865e-08% change) - linmin: converged after 5 iterations. - iteration 52: trace = 6.611072646470036 (8.57977e-08% change) - linmin: converged after 19 iterations. - iteration 53: trace = 6.611072641171591 (8.0145e-08% change) - linmin: converged after 4 iterations. - iteration 54: trace = 6.611072640189413 (1.48566e-08% change) - linmin: converged after 4 iterations. - iteration 55: trace = 6.611072639602241 (8.88163e-09% change) - linmin: converged after 21 iterations. - iteration 56: trace = 6.61107263921562 (5.84809e-09% change) - linmin: converged after 4 iterations. - iteration 57: trace = 6.611072638759226 (6.90348e-09% change) + iteration 47: trace = 6.611072683722457 (2.29241e-07% change) + linmin: converged after 20 iterations. + iteration 48: trace = 6.61107267223891 (1.73702e-07% change) linmin: converged after 4 iterations. - iteration 58: trace = 6.611072638472151 (4.34234e-09% change) + iteration 49: trace = 6.611072662758527 (1.43402e-07% change) + linmin: converged after 2 iterations. + iteration 50: trace = 6.611072656973558 (8.75042e-08% change) + linmin: converged after 14 iterations. + iteration 51: trace = 6.611072652140479 (7.31058e-08% change) linmin: converged after 4 iterations. - iteration 59: trace = 6.611072638036753 (6.58588e-09% change) - linmin: converged after 21 iterations. - iteration 60: trace = 6.611072637784839 (3.81049e-09% change) - linmin: converged after 16 iterations. - iteration 61: trace = 6.611072637653132 (1.99222e-09% change) + iteration 52: trace = 6.611072646471644 (8.57476e-08% change) + linmin: converged after 25 iterations. + iteration 53: trace = 6.611072641170976 (8.01786e-08% change) + linmin: converged after 3 iterations. + iteration 54: trace = 6.611072640188722 (1.48577e-08% change) linmin: converged after 4 iterations. - iteration 62: trace = 6.611072637585758 (1.01912e-09% change) + iteration 55: trace = 6.611072639602137 (8.87277e-09% change) + linmin: converged after 3 iterations. + iteration 56: trace = 6.611072639215618 (5.84653e-09% change) + linmin: converged after 23 iterations. + iteration 57: trace = 6.611072638759814 (6.89456e-09% change) linmin: converged after 2 iterations. - iteration 63: trace = 6.611072637534616 (7.73571e-10% change) - linmin: converged after 7 iterations. - iteration 64: trace = 6.611072637495112 (5.97549e-10% change) + iteration 58: trace = 6.611072638476969 (4.27835e-09% change) + linmin: converged after 20 iterations. + iteration 59: trace = 6.611072638036925 (6.65617e-09% change) + linmin: converged after 13 iterations. + iteration 60: trace = 6.611072637785957 (3.79618e-09% change) + linmin: converged after 16 iterations. + iteration 61: trace = 6.611072637654685 (1.98564e-09% change) + linmin: converged after 16 iterations. + iteration 62: trace = 6.611072637586027 (1.03853e-09% change) + linmin: converged after 6 iterations. + iteration 63: trace = 6.611072637534644 (7.77225e-10% change) + linmin: converged after 3 iterations. + iteration 64: trace = 6.61107263749526 (5.95722e-10% change) + linmin: converged after 18 iterations. + iteration 65: trace = 6.611072637473985 (3.21815e-10% change) + large trace change predicted (1.05833e-09%) linmin: converged after 5 iterations. - iteration 65: trace = 6.611072637473879 (3.2117e-10% change) - large trace change predicted (1.05703e-09%) - linmin: converged after 9 iterations. - iteration 66: trace = 6.611072637403993 (1.05711e-09% change) + iteration 66: trace = 6.611072637404018 (1.05833e-09% change) linmin: converged after 4 iterations. - iteration 67: trace = 6.61107263737826 (3.89244e-10% change) - linmin: converged after 3 iterations. - iteration 68: trace = 6.611072637366694 (1.74947e-10% change) + iteration 67: trace = 6.611072637378244 (3.89848e-10% change) + linmin: converged after 6 iterations. + iteration 68: trace = 6.611072637366652 (1.7535e-10% change) linmin: converged after 3 iterations. - iteration 69: trace = 6.611072637361763 (7.45761e-11% change) + iteration 69: trace = 6.611072637361769 (7.3864e-11% change) Finished solving for bands 1 to 8 after 69 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.416529, 0.630179, 0.63018, 0.701793, 1.05575, 1.05575, 1.17509, 1.24128 -elapsed time for k point: 2.046769142150879 +elapsed time for k point: 4.862880706787109 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.696548450697246 (0.194448% change) + iteration 1: trace = 6.69654845025137 (0.194448% change) linmin: converged after 3 iterations. - iteration 2: trace = 6.689342465328255 (0.107665% change) + iteration 2: trace = 6.689342465375486 (0.107665% change) linmin: converged after 3 iterations. - iteration 3: trace = 6.684968588152273 (0.0654071% change) + iteration 3: trace = 6.684968588326884 (0.0654071% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.682654417678721 (0.0346235% change) + iteration 4: trace = 6.682654417292113 (0.0346235% change) linmin: converged after 3 iterations. - iteration 5: trace = 6.68057897415484 (0.031062% change) - linmin: converged after 4 iterations. - iteration 6: trace = 6.677750730984548 (0.0423443% change) + iteration 5: trace = 6.680578973283696 (0.031062% change) + linmin: converged after 3 iterations. + iteration 6: trace = 6.677750731033851 (0.0423442% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.674361515607246 (0.0507667% change) + iteration 7: trace = 6.674361515453429 (0.0507667% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.672549248951057 (0.0271563% change) + iteration 8: trace = 6.672549248124937 (0.0271564% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.67035707388253 (0.032859% change) + iteration 9: trace = 6.670357074217137 (0.032859% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.669034273270586 (0.019833% change) + iteration 10: trace = 6.669034273421945 (0.019833% change) linmin: converged after 3 iterations. - iteration 11: trace = 6.667931878122467 (0.0165314% change) + iteration 11: trace = 6.667931877203758 (0.0165314% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.667446347483382 (0.00728184% change) + iteration 12: trace = 6.667446347339836 (0.00728183% change) large trace change predicted (0.0240835%) - linmin: converged after 3 iterations. - iteration 13: trace = 6.665843395804814 (0.0240444% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.664868522489406 (0.014626% change) + iteration 13: trace = 6.665843395948846 (0.0240443% change) + linmin: converged after 4 iterations. + iteration 14: trace = 6.664868522604189 (0.014626% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.663981786977709 (0.0133055% change) + iteration 15: trace = 6.663981786802305 (0.0133055% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.663285117103061 (0.0104548% change) + iteration 16: trace = 6.663285117138646 (0.0104548% change) linmin: converged after 4 iterations. - iteration 17: trace = 6.662813208990162 (0.00708246% change) + iteration 17: trace = 6.662813208969369 (0.00708247% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.662657367728647 (0.002339% change) + iteration 18: trace = 6.662657367649856 (0.002339% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.662510138462022 (0.00220979% change) + iteration 19: trace = 6.662510138450232 (0.00220979% change) large trace change predicted (0.00524066%) - linmin: converged after 5 iterations. - iteration 20: trace = 6.662160849212027 (0.00524274% change) + linmin: converged after 15 iterations. + iteration 20: trace = 6.662160849237966 (0.00524274% change) linmin: converged after 4 iterations. - iteration 21: trace = 6.661974209878505 (0.00280152% change) + iteration 21: trace = 6.66197420989029 (0.00280152% change) linmin: converged after 4 iterations. - iteration 22: trace = 6.661701520808619 (0.0040933% change) + iteration 22: trace = 6.661701520880363 (0.0040933% change) linmin: converged after 4 iterations. - iteration 23: trace = 6.6614997208688 (0.0030293% change) + iteration 23: trace = 6.661499720875717 (0.0030293% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.661401436797187 (0.00147542% change) - linmin: converged after 3 iterations. - iteration 25: trace = 6.661330968897884 (0.00105786% change) - linmin: converged after 5 iterations. - iteration 26: trace = 6.661273357518132 (0.000864867% change) + iteration 24: trace = 6.66140143678833 (0.00147542% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.661214838069622 (0.000878506% change) + iteration 25: trace = 6.661330968901323 (0.00105786% change) linmin: converged after 4 iterations. - iteration 28: trace = 6.66115775937144 (0.000856885% change) - linmin: converged after 16 iterations. - iteration 29: trace = 6.661112661277841 (0.000677033% change) - linmin: converged after 12 iterations. - iteration 30: trace = 6.661070300455188 (0.000635944% change) - linmin: converged after 7 iterations. - iteration 31: trace = 6.661058308095186 (0.000180037% change) + iteration 26: trace = 6.661273357520589 (0.000864867% change) + linmin: converged after 3 iterations. + iteration 27: trace = 6.661214838045455 (0.000878507% change) linmin: converged after 4 iterations. - iteration 32: trace = 6.661042292616671 (0.000240435% change) + iteration 28: trace = 6.661157759371667 (0.000856885% change) + linmin: converged after 5 iterations. + iteration 29: trace = 6.661112661284326 (0.000677033% change) + linmin: converged after 20 iterations. + iteration 30: trace = 6.661070300433895 (0.000635945% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.661028283422302 (0.000210316% change) + iteration 31: trace = 6.66105830797355 (0.000180038% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.661012970038681 (0.000229895% change) + iteration 32: trace = 6.661042292611342 (0.000240433% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.661000272851032 (0.00019062% change) + iteration 33: trace = 6.661028283401026 (0.000210316% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.66098105771455 (0.000288473% change) + iteration 34: trace = 6.661012969925144 (0.000229897% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.66097484643405 (9.32488e-05% change) - linmin: converged after 4 iterations. - iteration 38: trace = 6.660970536549605 (6.47035e-05% change) + iteration 35: trace = 6.661000272803735 (0.000190619% change) + linmin: converged after 5 iterations. + iteration 36: trace = 6.660981057702862 (0.000288472% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.660965329903084 (7.81665e-05% change) + iteration 37: trace = 6.660974846356311 (9.32498e-05% change) linmin: converged after 3 iterations. - iteration 40: trace = 6.660960399217141 (7.40236e-05% change) + iteration 38: trace = 6.660970536539435 (6.47025e-05% change) + linmin: converged after 5 iterations. + iteration 39: trace = 6.660965329886953 (7.81666e-05% change) linmin: converged after 4 iterations. - iteration 41: trace = 6.660955690712223 (7.06881e-05% change) + iteration 40: trace = 6.660960399146574 (7.40244e-05% change) + linmin: converged after 6 iterations. + iteration 41: trace = 6.66095569069584 (7.06873e-05% change) + linmin: converged after 4 iterations. + iteration 42: trace = 6.660951410712856 (6.42548e-05% change) linmin: converged after 3 iterations. - iteration 42: trace = 6.660951410715819 (6.4255e-05% change) + iteration 43: trace = 6.660948058569098 (5.03253e-05% change) linmin: converged after 3 iterations. - iteration 43: trace = 6.660948058611444 (5.03247e-05% change) - linmin: converged after 10 iterations. - iteration 44: trace = 6.660947085965647 (1.46022e-05% change) - large trace change predicted (2.98585e-05%) - linmin: converged after 3 iterations. - iteration 45: trace = 6.660945097035932 (2.98596e-05% change) + iteration 44: trace = 6.660947085941736 (1.46019e-05% change) + large trace change predicted (2.98581e-05%) + linmin: converged after 4 iterations. + iteration 45: trace = 6.660945097035194 (2.98592e-05% change) + linmin: converged after 4 iterations. + iteration 46: trace = 6.66094382178454 (1.91452e-05% change) + linmin: converged after 5 iterations. + iteration 47: trace = 6.660942440494746 (2.07372e-05% change) + linmin: converged after 4 iterations. + iteration 48: trace = 6.660941469353216 (1.45796e-05% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.660943821792785 (1.91451e-05% change) - linmin: converged after 8 iterations. - iteration 47: trace = 6.660942440537547 (2.07366e-05% change) + iteration 49: trace = 6.66094020410135 (1.89951e-05% change) linmin: converged after 5 iterations. - iteration 48: trace = 6.660941469358377 (1.45802e-05% change) - linmin: converged after 9 iterations. - iteration 49: trace = 6.660940204105689 (1.89951e-05% change) - linmin: converged after 8 iterations. - iteration 50: trace = 6.660939460761348 (1.11598e-05% change) + iteration 50: trace = 6.660939460723126 (1.11603e-05% change) linmin: converged after 3 iterations. - iteration 51: trace = 6.660938948019672 (7.69774e-06% change) - linmin: converged after 4 iterations. - iteration 52: trace = 6.660938435137035 (7.69986e-06% change) + iteration 51: trace = 6.660938948018435 (7.69718e-06% change) linmin: converged after 3 iterations. - iteration 53: trace = 6.660938003150241 (6.48537e-06% change) - linmin: converged after 4 iterations. - iteration 54: trace = 6.660937690918812 (4.6875e-06% change) + iteration 52: trace = 6.660938435141803 (7.69977e-06% change) linmin: converged after 3 iterations. - iteration 55: trace = 6.660937258478576 (6.49218e-06% change) + iteration 53: trace = 6.660938003174664 (6.48508e-06% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.660937080983507 (2.66472e-06% change) + iteration 54: trace = 6.660937690969898 (4.6871e-06% change) linmin: converged after 3 iterations. - iteration 57: trace = 6.660937039758156 (6.18912e-07% change) + iteration 55: trace = 6.660937258482483 (6.49289e-06% change) linmin: converged after 3 iterations. - iteration 58: trace = 6.660936992662055 (7.07049e-07% change) - linmin: converged after 8 iterations. - iteration 59: trace = 6.660936943515173 (7.37837e-07% change) - linmin: converged after 14 iterations. - iteration 60: trace = 6.660936890551621 (7.95137e-07% change) + iteration 56: trace = 6.660937081002793 (2.66449e-06% change) linmin: converged after 5 iterations. - iteration 61: trace = 6.660936833463546 (8.57058e-07% change) - linmin: converged after 4 iterations. - iteration 62: trace = 6.660936777956312 (8.33325e-07% change) + iteration 57: trace = 6.660937039777968 (6.18904e-07% change) linmin: converged after 3 iterations. - iteration 63: trace = 6.660936765950669 (1.8024e-07% change) - linmin: converged after 13 iterations. - iteration 64: trace = 6.660936755016479 (1.64154e-07% change) - linmin: converged after 7 iterations. - iteration 65: trace = 6.660936746504889 (1.27784e-07% change) - linmin: converged after 4 iterations. - iteration 66: trace = 6.660936740712755 (8.69567e-08% change) + iteration 58: trace = 6.660936992667125 (7.07271e-07% change) + linmin: converged after 5 iterations. + iteration 59: trace = 6.660936943518592 (7.37862e-07% change) linmin: converged after 3 iterations. - iteration 67: trace = 6.660936737170026 (5.31866e-08% change) - linmin: converged after 4 iterations. - iteration 68: trace = 6.660936730929397 (9.369e-08% change) - linmin: converged after 4 iterations. - iteration 69: trace = 6.660936726677886 (6.38275e-08% change) - resetting CG direction... - linmin: converged after 6 iterations. - iteration 70: trace = 6.660936725044449 (2.45226e-08% change) + iteration 60: trace = 6.660936890577585 (7.94798e-07% change) + linmin: converged after 5 iterations. + iteration 61: trace = 6.660936833465589 (8.57417e-07% change) + linmin: converged after 24 iterations. + iteration 62: trace = 6.660936777960926 (8.33286e-07% change) + linmin: converged after 5 iterations. + iteration 63: trace = 6.660936765957731 (1.80203e-07% change) + linmin: converged after 2 iterations. + iteration 64: trace = 6.660936755017357 (1.64247e-07% change) linmin: converged after 3 iterations. - iteration 71: trace = 6.660936723760125 (1.92814e-08% change) + iteration 65: trace = 6.66093674650544 (1.27789e-07% change) + linmin: converged after 6 iterations. + iteration 66: trace = 6.660936740715574 (8.69227e-08% change) linmin: converged after 4 iterations. - iteration 72: trace = 6.660936722383197 (2.06717e-08% change) + iteration 67: trace = 6.660936737170697 (5.32189e-08% change) + linmin: converged after 15 iterations. + iteration 68: trace = 6.660936730929448 (9.36993e-08% change) + linmin: converged after 3 iterations. + iteration 69: trace = 6.660936726678534 (6.38186e-08% change) + resetting CG direction... linmin: converged after 4 iterations. - iteration 73: trace = 6.660936721386933 (1.49568e-08% change) + iteration 70: trace = 6.660936725045222 (2.45207e-08% change) + linmin: converged after 2 iterations. + iteration 71: trace = 6.660936723760564 (1.92865e-08% change) linmin: converged after 4 iterations. - iteration 74: trace = 6.660936720553681 (1.25095e-08% change) + iteration 72: trace = 6.660936722383546 (2.0673e-08% change) linmin: converged after 6 iterations. - iteration 75: trace = 6.660936719204672 (2.02525e-08% change) - linmin: converged after 4 iterations. - iteration 76: trace = 6.660936718306758 (1.34803e-08% change) + iteration 73: trace = 6.660936721386091 (1.49747e-08% change) linmin: converged after 5 iterations. - iteration 77: trace = 6.660936717517901 (1.1843e-08% change) - linmin: converged after 16 iterations. - iteration 78: trace = 6.660936716875986 (9.63701e-09% change) + iteration 74: trace = 6.660936720553865 (1.24941e-08% change) + linmin: converged after 13 iterations. + iteration 75: trace = 6.660936719204704 (2.02548e-08% change) linmin: converged after 4 iterations. - iteration 79: trace = 6.66093671638297 (7.40159e-09% change) + iteration 76: trace = 6.660936718304 (1.35222e-08% change) + linmin: converged after 20 iterations. + iteration 77: trace = 6.660936717517122 (1.18133e-08% change) + linmin: converged after 16 iterations. + iteration 78: trace = 6.660936716876025 (9.62473e-09% change) + linmin: converged after 12 iterations. + iteration 79: trace = 6.660936716382677 (7.40658e-09% change) + linmin: converged after 22 iterations. + iteration 80: trace = 6.660936716200043 (2.74187e-09% change) linmin: converged after 4 iterations. - iteration 80: trace = 6.660936716200434 (2.74039e-09% change) - linmin: converged after 5 iterations. - iteration 81: trace = 6.660936715851852 (5.23324e-09% change) - linmin: converged after 25 iterations. - iteration 82: trace = 6.660936715504896 (5.20882e-09% change) + iteration 81: trace = 6.66093671585187 (5.22709e-09% change) + linmin: converged after 3 iterations. + iteration 82: trace = 6.660936715504881 (5.20931e-09% change) linmin: converged after 4 iterations. - iteration 83: trace = 6.660936715305283 (2.99677e-09% change) - linmin: converged after 25 iterations. - iteration 84: trace = 6.660936715088249 (3.2583e-09% change) + iteration 83: trace = 6.66093671530523 (2.99734e-09% change) + linmin: converged after 21 iterations. + iteration 84: trace = 6.66093671508824 (3.25765e-09% change) + linmin: converged after 9 iterations. + iteration 85: trace = 6.660936714937202 (2.26751e-09% change) + linmin: converged after 10 iterations. + iteration 86: trace = 6.660936714833777 (1.55271e-09% change) + linmin: converged after 6 iterations. + iteration 87: trace = 6.660936714749974 (1.25813e-09% change) + linmin: converged after 18 iterations. + iteration 88: trace = 6.660936714697367 (7.89781e-10% change) linmin: converged after 6 iterations. - iteration 85: trace = 6.660936714937209 (2.26755e-09% change) + iteration 89: trace = 6.660936714617602 (1.19751e-09% change) + linmin: converged after 16 iterations. + iteration 90: trace = 6.660936714577185 (6.0677e-10% change) linmin: converged after 7 iterations. - iteration 86: trace = 6.66093671483393 (1.55052e-09% change) + iteration 91: trace = 6.66093671454266 (5.18325e-10% change) linmin: converged after 5 iterations. - iteration 87: trace = 6.660936714752606 (1.22091e-09% change) - linmin: converged after 8 iterations. - iteration 88: trace = 6.660936714698563 (8.11342e-10% change) - linmin: converged after 6 iterations. - iteration 89: trace = 6.660936714617685 (1.21422e-09% change) - linmin: converged after 17 iterations. - iteration 90: trace = 6.660936714577195 (6.07863e-10% change) - linmin: converged after 9 iterations. - iteration 91: trace = 6.660936714542663 (5.18431e-10% change) - linmin: converged after 4 iterations. - iteration 92: trace = 6.66093671452318 (2.92498e-10% change) - linmin: converged after 3 iterations. - iteration 93: trace = 6.660936714512308 (1.6321e-10% change) + iteration 92: trace = 6.660936714523179 (2.92471e-10% change) linmin: converged after 7 iterations. - iteration 94: trace = 6.660936714494092 (2.73483e-10% change) - linmin: converged after 18 iterations. - iteration 95: trace = 6.660936714476113 (2.6991e-10% change) - linmin: converged after 4 iterations. - iteration 96: trace = 6.660936714460309 (2.37268e-10% change) + iteration 93: trace = 6.660936714512325 (1.62943e-10% change) + linmin: converged after 7 iterations. + iteration 94: trace = 6.660936714494101 (2.73603e-10% change) + linmin: converged after 2 iterations. + iteration 95: trace = 6.660936714476154 (2.6943e-10% change) + linmin: converged after 6 iterations. + iteration 96: trace = 6.66093671446064 (2.32907e-10% change) linmin: converged after 4 iterations. - iteration 97: trace = 6.660936714455183 (7.69513e-11% change) + iteration 97: trace = 6.660936714455401 (7.86581e-11% change) Finished solving for bands 1 to 8 after 97 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.39535, 0.591668, 0.641198, 0.766761, 1.02252, 1.04927, 1.20755, 1.24532 -elapsed time for k point: 1.1243326663970947 +elapsed time for k point: 5.8919970989227295 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 6.828693017208109 (0.25821% change) + iteration 1: trace = 6.828693051154345 (0.258209% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.814914961701834 (0.201971% change) + iteration 2: trace = 6.814914958893745 (0.201971% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.8034925962326 (0.167749% change) + iteration 3: trace = 6.80349260183447 (0.167749% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.798487274288505 (0.073597% change) + iteration 4: trace = 6.79848734870875 (0.0735959% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.793361675562998 (0.0754217% change) + iteration 5: trace = 6.793361675684579 (0.0754227% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.785739195795245 (0.112268% change) + iteration 6: trace = 6.785739191682397 (0.112268% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.78264878663999 (0.0455531% change) + iteration 7: trace = 6.782648806865124 (0.0455527% change) large trace change predicted (0.100602%) linmin: converged after 4 iterations. - iteration 8: trace = 6.775936770194704 (0.0990076% change) - linmin: converged after 4 iterations. - iteration 9: trace = 6.767502069710002 (0.124558% change) - linmin: converged after 5 iterations. - iteration 10: trace = 6.76322651774559 (0.0631977% change) + iteration 8: trace = 6.775936763703433 (0.099008% change) linmin: converged after 4 iterations. - iteration 11: trace = 6.757059628579385 (0.0912242% change) + iteration 9: trace = 6.767502062135385 (0.124558% change) + linmin: converged after 7 iterations. + iteration 10: trace = 6.763226521067462 (0.0631975% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.751376335993757 (0.0841443% change) + iteration 11: trace = 6.757059612273398 (0.0912245% change) + linmin: converged after 3 iterations. + iteration 12: trace = 6.751376366656176 (0.0841437% change) linmin: converged after 3 iterations. - iteration 13: trace = 6.749200931166567 (0.0322268% change) - large trace change predicted (0.098765%) + iteration 13: trace = 6.749200935773478 (0.0322272% change) + large trace change predicted (0.0987644%) linmin: converged after 4 iterations. - iteration 14: trace = 6.742591263983803 (0.0979806% change) + iteration 14: trace = 6.742591302242313 (0.0979801% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.740640382826808 (0.0289379% change) + iteration 15: trace = 6.740640411046187 (0.028938% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.737712684722542 (0.043443% change) + iteration 16: trace = 6.737712689049472 (0.0434433% change) linmin: converged after 4 iterations. - iteration 17: trace = 6.734520751506272 (0.0473854% change) + iteration 17: trace = 6.734520894288492 (0.0473833% change) linmin: converged after 4 iterations. - iteration 18: trace = 6.732582910248322 (0.0287789% change) + iteration 18: trace = 6.732582934604476 (0.0287806% change) linmin: converged after 4 iterations. - iteration 19: trace = 6.729242224459929 (0.049632% change) + iteration 19: trace = 6.729242247617569 (0.049632% change) linmin: converged after 4 iterations. - iteration 20: trace = 6.728109255756887 (0.0168379% change) + iteration 20: trace = 6.728109349512105 (0.0168369% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.726644075252516 (0.0217794% change) + iteration 21: trace = 6.726644075980233 (0.0217808% change) linmin: converged after 4 iterations. - iteration 22: trace = 6.725872536807032 (0.0114705% change) - linmin: converged after 3 iterations. - iteration 23: trace = 6.725359728800651 (0.0076247% change) + iteration 22: trace = 6.725872574431966 (0.01147% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.724756248311063 (0.00897361% change) + iteration 23: trace = 6.725359736473234 (0.00762514% change) linmin: converged after 4 iterations. - iteration 25: trace = 6.7242313053107 (0.00780643% change) + iteration 24: trace = 6.724756253268692 (0.00897365% change) linmin: converged after 4 iterations. - iteration 26: trace = 6.723530381332598 (0.0104244% change) + iteration 25: trace = 6.72423135588593 (0.00780575% change) linmin: converged after 4 iterations. - iteration 27: trace = 6.72305353579579 (0.00709244% change) + iteration 26: trace = 6.72353038351107 (0.0104251% change) linmin: converged after 4 iterations. - iteration 28: trace = 6.72265881863575 (0.00587127% change) + iteration 27: trace = 6.723053571704133 (0.00709194% change) linmin: converged after 4 iterations. - iteration 29: trace = 6.722318016870271 (0.00506958% change) + iteration 28: trace = 6.722658821939687 (0.00587176% change) + linmin: converged after 5 iterations. + iteration 29: trace = 6.722318019409016 (0.00506959% change) linmin: converged after 3 iterations. - iteration 30: trace = 6.722110934360552 (0.00308057% change) + iteration 30: trace = 6.722110946093002 (0.00308043% change) linmin: converged after 3 iterations. - iteration 31: trace = 6.721805719628224 (0.00454056% change) + iteration 31: trace = 6.721805721101981 (0.00454072% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.72165454038865 (0.00224911% change) + iteration 32: trace = 6.721654547984085 (0.00224902% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.721517297783834 (0.00204182% change) + iteration 33: trace = 6.721517298715021 (0.00204192% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.721358425118166 (0.00236367% change) + iteration 34: trace = 6.721358436783906 (0.00236351% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.721272058063197 (0.00128497% change) + iteration 35: trace = 6.721272059164479 (0.00128513% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.721179699166091 (0.00137414% change) - linmin: converged after 4 iterations. - iteration 37: trace = 6.721123295807936 (0.000839192% change) + iteration 36: trace = 6.721179700137169 (0.00137414% change) + linmin: converged after 7 iterations. + iteration 37: trace = 6.72112330194598 (0.000839115% change) linmin: converged after 3 iterations. - iteration 38: trace = 6.721064007742236 (0.000882119% change) + iteration 38: trace = 6.721064008046548 (0.000882206% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.72097092087002 (0.00138501% change) + iteration 39: trace = 6.720970925766762 (0.00138494% change) linmin: converged after 4 iterations. - iteration 40: trace = 6.720931115538289 (0.000592257% change) - large trace change predicted (0.00161289%) - linmin: converged after 5 iterations. - iteration 41: trace = 6.720822625073012 (0.00161423% change) + iteration 40: trace = 6.720931118364441 (0.000592288% change) + large trace change predicted (0.00161291%) + linmin: converged after 3 iterations. + iteration 41: trace = 6.720822626495152 (0.00161425% change) linmin: converged after 4 iterations. - iteration 42: trace = 6.720798455955431 (0.000359616% change) - large trace change predicted (0.000726896%) + iteration 42: trace = 6.720798459314678 (0.000359587% change) + large trace change predicted (0.000726947%) linmin: converged after 4 iterations. - iteration 43: trace = 6.720749733766366 (0.000724949% change) - linmin: converged after 3 iterations. - iteration 44: trace = 6.720722597039881 (0.000403776% change) - linmin: converged after 5 iterations. - iteration 45: trace = 6.720705195143765 (0.000258929% change) + iteration 43: trace = 6.720749733677937 (0.000725% change) + linmin: converged after 4 iterations. + iteration 44: trace = 6.720722599348418 (0.00040374% change) + linmin: converged after 4 iterations. + iteration 45: trace = 6.720705195838294 (0.000258953% change) large trace change predicted (0.000642163%) - linmin: converged after 5 iterations. - iteration 46: trace = 6.720662126792548 (0.000640833% change) + linmin: converged after 6 iterations. + iteration 46: trace = 6.720662127476741 (0.000640833% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.720647154498598 (0.00022278% change) - linmin: converged after 4 iterations. - iteration 48: trace = 6.72062043302607 (0.000397603% change) - linmin: converged after 5 iterations. - iteration 49: trace = 6.720599309599986 (0.000314308% change) + iteration 47: trace = 6.720647157207791 (0.00022275% change) + linmin: converged after 8 iterations. + iteration 48: trace = 6.720620433065634 (0.000397643% change) + linmin: converged after 6 iterations. + iteration 49: trace = 6.720599311445288 (0.000314281% change) linmin: converged after 3 iterations. - iteration 50: trace = 6.720588137365055 (0.000166239% change) + iteration 50: trace = 6.720588137884642 (0.000166259% change) linmin: converged after 3 iterations. - iteration 51: trace = 6.720572436621251 (0.000233622% change) + iteration 51: trace = 6.72057243682333 (0.000233627% change) linmin: converged after 3 iterations. - iteration 52: trace = 6.720560499397283 (0.000177622% change) + iteration 52: trace = 6.720560502321083 (0.000177582% change) linmin: converged after 3 iterations. - iteration 53: trace = 6.720550778242804 (0.000144648% change) + iteration 53: trace = 6.720550778306086 (0.000144691% change) linmin: converged after 3 iterations. - iteration 54: trace = 6.720542013016708 (0.000130424% change) + iteration 54: trace = 6.72054201518942 (0.000130393% change) linmin: converged after 3 iterations. - iteration 55: trace = 6.720538071646672 (5.86466e-05% change) + iteration 55: trace = 6.720538071718374 (5.86779e-05% change) + linmin: converged after 3 iterations. + iteration 56: trace = 6.72053381517578 (6.33364e-05% change) + linmin: converged after 4 iterations. + iteration 57: trace = 6.720531116533037 (4.01552e-05% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.720533814739468 (6.33418e-05% change) + iteration 58: trace = 6.720527587074378 (5.25176e-05% change) + linmin: converged after 4 iterations. + iteration 59: trace = 6.720523742686854 (5.72037e-05% change) linmin: converged after 3 iterations. - iteration 57: trace = 6.720531115770584 (4.016e-05% change) + iteration 60: trace = 6.720520452028452 (4.89643e-05% change) linmin: converged after 3 iterations. - iteration 58: trace = 6.720527587060401 (5.25064e-05% change) - linmin: converged after 11 iterations. - iteration 59: trace = 6.720523741211025 (5.72254e-05% change) + iteration 61: trace = 6.720515635821292 (7.16642e-05% change) + linmin: converged after 4 iterations. + iteration 62: trace = 6.72051369558301 (2.88704e-05% change) + linmin: converged after 4 iterations. + iteration 63: trace = 6.720511339613811 (3.50564e-05% change) linmin: converged after 2 iterations. - iteration 60: trace = 6.720520451968262 (4.89433e-05% change) - linmin: converged after 5 iterations. - iteration 61: trace = 6.720515635354287 (7.16703e-05% change) - linmin: converged after 6 iterations. - iteration 62: trace = 6.720513695468099 (2.88651e-05% change) + iteration 64: trace = 6.720510233489242 (1.64589e-05% change) linmin: converged after 3 iterations. - iteration 63: trace = 6.72051133960888 (3.50548e-05% change) + iteration 65: trace = 6.720509525527539 (1.05343e-05% change) linmin: converged after 2 iterations. - iteration 64: trace = 6.720510233359968 (1.64608e-05% change) + iteration 66: trace = 6.720508403284164 (1.66988e-05% change) + linmin: converged after 5 iterations. + iteration 67: trace = 6.720507795474456 (9.0441e-06% change) + large trace change predicted (2.55095e-05%) + linmin: converged after 7 iterations. + iteration 68: trace = 6.720506081153956 (2.55088e-05% change) + linmin: converged after 4 iterations. + iteration 69: trace = 6.720505166064807 (1.36164e-05% change) + resetting CG direction... linmin: converged after 3 iterations. - iteration 65: trace = 6.720509525519543 (1.05325e-05% change) + iteration 70: trace = 6.720504632404202 (7.94078e-06% change) linmin: converged after 2 iterations. - iteration 66: trace = 6.720508403248748 (1.66992e-05% change) + iteration 71: trace = 6.720503757869241 (1.30129e-05% change) linmin: converged after 3 iterations. - iteration 67: trace = 6.720507795395156 (9.04476e-06% change) - large trace change predicted (2.55085e-05%) + iteration 72: trace = 6.720503155026131 (8.97021e-06% change) linmin: converged after 3 iterations. - iteration 68: trace = 6.720506081141613 (2.55078e-05% change) + iteration 73: trace = 6.720502824908291 (4.9121e-06% change) + linmin: converged after 5 iterations. + iteration 74: trace = 6.72050226709905 (8.30011e-06% change) linmin: converged after 4 iterations. - iteration 69: trace = 6.720505165966127 (1.36177e-05% change) - resetting CG direction... - linmin: converged after 3 iterations. - iteration 70: trace = 6.720504632302556 (7.94083e-06% change) + iteration 75: trace = 6.720501617768297 (9.66194e-06% change) + linmin: converged after 12 iterations. + iteration 76: trace = 6.720501326228034 (4.33807e-06% change) linmin: converged after 2 iterations. - iteration 71: trace = 6.720503757844022 (1.30118e-05% change) - linmin: converged after 15 iterations. - iteration 72: trace = 6.720503154978902 (8.97054e-06% change) + iteration 77: trace = 6.720500923028406 (5.99955e-06% change) + linmin: converged after 3 iterations. + iteration 78: trace = 6.720500448443767 (7.06175e-06% change) linmin: converged after 4 iterations. - iteration 73: trace = 6.720502824854046 (4.9122e-06% change) - linmin: converged after 8 iterations. - iteration 74: trace = 6.720502267064615 (8.29982e-06% change) + iteration 79: trace = 6.720500087656586 (5.36846e-06% change) linmin: converged after 4 iterations. - iteration 75: trace = 6.720501617680343 (9.66273e-06% change) - linmin: converged after 3 iterations. - iteration 76: trace = 6.72050132574036 (4.34402e-06% change) - linmin: converged after 2 iterations. - iteration 77: trace = 6.720500923027681 (5.9923e-06% change) - linmin: converged after 3 iterations. - iteration 78: trace = 6.720500448330174 (7.06342e-06% change) + iteration 80: trace = 6.720499710699892 (5.60906e-06% change) + linmin: converged after 6 iterations. + iteration 81: trace = 6.72049940863037 (4.49475e-06% change) linmin: converged after 4 iterations. - iteration 79: trace = 6.720500087213447 (5.37336e-06% change) + iteration 82: trace = 6.720499351281875 (8.53337e-07% change) + linmin: converged after 5 iterations. + iteration 83: trace = 6.720499245521641 (1.5737e-06% change) linmin: converged after 4 iterations. - iteration 80: trace = 6.720499710684663 (5.60269e-06% change) - linmin: converged after 22 iterations. - iteration 81: trace = 6.720499408614479 (4.49476e-06% change) + iteration 84: trace = 6.72049913262799 (1.67984e-06% change) linmin: converged after 4 iterations. - iteration 82: trace = 6.720499351256553 (8.53477e-07% change) - linmin: converged after 2 iterations. - iteration 83: trace = 6.720499245527904 (1.57323e-06% change) + iteration 85: trace = 6.720498945729719 (2.78102e-06% change) linmin: converged after 4 iterations. - iteration 84: trace = 6.720499132630193 (1.6799e-06% change) - linmin: converged after 5 iterations. - iteration 85: trace = 6.720498945756275 (2.78066e-06% change) + iteration 86: trace = 6.720498852363972 (1.38927e-06% change) linmin: converged after 4 iterations. - iteration 86: trace = 6.720498852637848 (1.38559e-06% change) - linmin: converged after 7 iterations. - iteration 87: trace = 6.720498761806799 (1.35155e-06% change) - linmin: converged after 2 iterations. - iteration 88: trace = 6.720498673535045 (1.31347e-06% change) - linmin: converged after 6 iterations. - iteration 89: trace = 6.72049865351342 (2.97919e-07% change) + iteration 87: trace = 6.720498761849329 (1.34684e-06% change) linmin: converged after 4 iterations. - iteration 90: trace = 6.720498625572545 (4.15756e-07% change) - linmin: converged after 5 iterations. - iteration 91: trace = 6.720498602030521 (3.50302e-07% change) + iteration 88: trace = 6.7204986739702 (1.30763e-06% change) + linmin: converged after 10 iterations. + iteration 89: trace = 6.720498653720747 (3.01309e-07% change) linmin: converged after 4 iterations. - iteration 92: trace = 6.720498577123617 (3.70611e-07% change) - linmin: converged after 5 iterations. - iteration 93: trace = 6.720498560431867 (2.48371e-07% change) + iteration 90: trace = 6.720498625582296 (4.18696e-07% change) linmin: converged after 4 iterations. - iteration 94: trace = 6.720498532209185 (4.19949e-07% change) - linmin: converged after 13 iterations. - iteration 95: trace = 6.720498515844808 (2.43499e-07% change) + iteration 91: trace = 6.720498602021372 (3.50583e-07% change) + linmin: converged after 8 iterations. + iteration 92: trace = 6.720498576202601 (3.84179e-07% change) + linmin: converged after 22 iterations. + iteration 93: trace = 6.720498560284163 (2.36864e-07% change) + linmin: converged after 3 iterations. + iteration 94: trace = 6.720498532121002 (4.19064e-07% change) + linmin: converged after 4 iterations. + iteration 95: trace = 6.720498515238853 (2.51204e-07% change) + linmin: converged after 4 iterations. + iteration 96: trace = 6.720498508370332 (1.02203e-07% change) + linmin: converged after 4 iterations. + iteration 97: trace = 6.720498499076403 (1.38292e-07% change) + linmin: converged after 10 iterations. + iteration 98: trace = 6.720498492447143 (9.86424e-08% change) linmin: converged after 7 iterations. - iteration 96: trace = 6.720498508767199 (1.05314e-07% change) + iteration 99: trace = 6.72049849018129 (3.37155e-08% change) linmin: converged after 4 iterations. - iteration 97: trace = 6.720498499078233 (1.4417e-07% change) - linmin: converged after 5 iterations. - iteration 98: trace = 6.720498492456153 (9.85355e-08% change) - linmin: converged after 6 iterations. - iteration 99: trace = 6.720498490231268 (3.3106e-08% change) - linmin: converged after 5 iterations. - iteration 100: trace = 6.720498486341691 (5.78763e-08% change) - linmin: converged after 19 iterations. - iteration 101: trace = 6.720498482648972 (5.49471e-08% change) + iteration 100: trace = 6.720498486342221 (5.71248e-08% change) linmin: converged after 4 iterations. - iteration 102: trace = 6.720498480432039 (3.29876e-08% change) + iteration 101: trace = 6.720498482650953 (5.49255e-08% change) linmin: converged after 4 iterations. - iteration 103: trace = 6.720498478111522 (3.45289e-08% change) + iteration 102: trace = 6.720498480429661 (3.30525e-08% change) + linmin: converged after 12 iterations. + iteration 103: trace = 6.720498478111147 (3.44991e-08% change) linmin: converged after 4 iterations. - iteration 104: trace = 6.720498474203783 (5.81466e-08% change) + iteration 104: trace = 6.720498474206468 (5.8101e-08% change) linmin: converged after 4 iterations. - iteration 105: trace = 6.720498473240487 (1.43337e-08% change) - linmin: converged after 3 iterations. - iteration 106: trace = 6.720498471875248 (2.03145e-08% change) + iteration 105: trace = 6.720498473262042 (1.40529e-08% change) linmin: converged after 4 iterations. - iteration 107: trace = 6.720498470954793 (1.36962e-08% change) + iteration 106: trace = 6.720498471876009 (2.0624e-08% change) linmin: converged after 6 iterations. - iteration 108: trace = 6.72049847030411 (9.68207e-09% change) + iteration 107: trace = 6.720498470967589 (1.35172e-08% change) linmin: converged after 4 iterations. - iteration 109: trace = 6.720498469396117 (1.35108e-08% change) - linmin: converged after 6 iterations. - iteration 110: trace = 6.720498468528084 (1.29162e-08% change) - linmin: converged after 22 iterations. - iteration 111: trace = 6.720498468211312 (4.71351e-09% change) - linmin: converged after 3 iterations. - iteration 112: trace = 6.720498467648213 (8.37884e-09% change) - linmin: converged after 21 iterations. - iteration 113: trace = 6.720498466969858 (1.00938e-08% change) - linmin: converged after 7 iterations. - iteration 114: trace = 6.720498466674119 (4.40054e-09% change) - linmin: converged after 14 iterations. - iteration 115: trace = 6.720498466438764 (3.50204e-09% change) + iteration 108: trace = 6.720498470312162 (9.75265e-09% change) linmin: converged after 9 iterations. - iteration 116: trace = 6.720498466248166 (2.83607e-09% change) + iteration 109: trace = 6.720498469396089 (1.3631e-08% change) + linmin: converged after 7 iterations. + iteration 110: trace = 6.720498468512294 (1.31507e-08% change) linmin: converged after 21 iterations. - iteration 117: trace = 6.720498466097222 (2.24603e-09% change) - linmin: converged after 8 iterations. - iteration 118: trace = 6.720498466030781 (9.88633e-10% change) - large trace change predicted (2.34768e-09%) - linmin: converged after 4 iterations. - iteration 119: trace = 6.720498465873002 (2.34772e-09% change) + iteration 111: trace = 6.720498467999879 (7.62466e-09% change) linmin: converged after 5 iterations. - iteration 120: trace = 6.720498465792095 (1.20389e-09% change) + iteration 112: trace = 6.720498467640348 (5.34977e-09% change) linmin: converged after 21 iterations. - iteration 121: trace = 6.720498465746592 (6.77067e-10% change) - linmin: converged after 15 iterations. - iteration 122: trace = 6.720498465698609 (7.13992e-10% change) - linmin: converged after 15 iterations. - iteration 123: trace = 6.720498465621247 (1.15112e-09% change) - linmin: converged after 3 iterations. - iteration 124: trace = 6.720498465595291 (3.86223e-10% change) - linmin: converged after 15 iterations. - iteration 125: trace = 6.720498465572993 (3.318e-10% change) + iteration 113: trace = 6.720498466970739 (9.96368e-09% change) + linmin: converged after 5 iterations. + iteration 114: trace = 6.720498466677312 (4.36614e-09% change) + linmin: converged after 18 iterations. + iteration 115: trace = 6.720498466441213 (3.51312e-09% change) linmin: converged after 6 iterations. - iteration 126: trace = 6.720498465558284 (2.18856e-10% change) - linmin: converged after 9 iterations. - iteration 127: trace = 6.72049846555446 (5.69079e-11% change) + iteration 116: trace = 6.720498466250924 (2.83147e-09% change) + linmin: converged after 22 iterations. + iteration 117: trace = 6.720498466096265 (2.30131e-09% change) + linmin: converged after 6 iterations. + iteration 118: trace = 6.720498466030922 (9.72285e-10% change) + large trace change predicted (2.34671e-09%) + linmin: converged after 4 iterations. + iteration 119: trace = 6.720498465873208 (2.34677e-09% change) + linmin: converged after 4 iterations. + iteration 120: trace = 6.720498465788122 (1.26606e-09% change) + linmin: converged after 4 iterations. + iteration 121: trace = 6.72049846573104 (8.49363e-10% change) + linmin: converged after 4 iterations. + iteration 122: trace = 6.720498465696925 (5.07638e-10% change) + large trace change predicted (1.13909e-09%) + linmin: converged after 4 iterations. + iteration 123: trace = 6.720498465620373 (1.13907e-09% change) + linmin: converged after 4 iterations. + iteration 124: trace = 6.720498465587363 (4.91198e-10% change) + linmin: converged after 4 iterations. + iteration 125: trace = 6.720498465572864 (2.15737e-10% change) + linmin: converged after 3 iterations. + iteration 126: trace = 6.720498465558189 (2.18354e-10% change) + linmin: converged after 3 iterations. + iteration 127: trace = 6.720498465551671 (9.69919e-11% change) Finished solving for bands 1 to 8 after 127 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.326025, 0.580731, 0.672069, 0.852808, 0.974388, 1.03211, 1.23516, 1.24808 -elapsed time for k point: 1.7867562770843506 +elapsed time for k point: 6.7886412143707275 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 6.805955562928744 (0.370676% change) - linmin: converged after 8 iterations. - iteration 2: trace = 6.786471668016924 (0.286688% change) + iteration 1: trace = 6.805955556140274 (0.370677% change) + linmin: converged after 5 iterations. + iteration 2: trace = 6.786471737212765 (0.286686% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.766412334616126 (0.296016% change) - linmin: converged after 8 iterations. - iteration 4: trace = 6.762821517377909 (0.0530823% change) - large trace change predicted (0.161507%) + iteration 3: trace = 6.766412303737587 (0.296017% change) + linmin: converged after 5 iterations. + iteration 4: trace = 6.762821519024953 (0.0530819% change) + large trace change predicted (0.161506%) linmin: converged after 4 iterations. - iteration 5: trace = 6.751550630673623 (0.166799% change) + iteration 5: trace = 6.751550698624738 (0.166798% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.745349024355771 (0.0918968% change) + iteration 6: trace = 6.745349113007221 (0.0918964% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.74135156175338 (0.0592801% change) + iteration 7: trace = 6.741351595821003 (0.0592809% change) linmin: converged after 3 iterations. - iteration 8: trace = 6.73781499530485 (0.0524746% change) + iteration 8: trace = 6.737815037306753 (0.0524744% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.736500225957172 (0.0195152% change) - large trace change predicted (0.0500712%) + iteration 9: trace = 6.736500269504852 (0.0195152% change) + large trace change predicted (0.0500715%) linmin: converged after 3 iterations. - iteration 10: trace = 6.733113221246308 (0.050291% change) - linmin: converged after 4 iterations. - iteration 11: trace = 6.731523269016685 (0.0236167% change) + iteration 10: trace = 6.73311324788274 (0.0502913% change) + linmin: converged after 3 iterations. + iteration 11: trace = 6.731523288857191 (0.0236168% change) linmin: converged after 3 iterations. - iteration 12: trace = 6.72917215108513 (0.0349331% change) + iteration 12: trace = 6.729172175479501 (0.034933% change) linmin: converged after 4 iterations. - iteration 13: trace = 6.726626313331539 (0.03784% change) + iteration 13: trace = 6.726626362365467 (0.0378396% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.72526694814056 (0.0202108% change) + iteration 14: trace = 6.725266958049311 (0.0202113% change) linmin: converged after 4 iterations. - iteration 15: trace = 6.722631929555883 (0.0391886% change) + iteration 15: trace = 6.722631997987897 (0.0391877% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.721297250368137 (0.0198555% change) + iteration 16: trace = 6.721297487258514 (0.019853% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.718798670863051 (0.037181% change) - linmin: converged after 3 iterations. - iteration 18: trace = 6.717806138049131 (0.0147736% change) + iteration 17: trace = 6.718798677954432 (0.0371844% change) + linmin: converged after 4 iterations. + iteration 18: trace = 6.717806389042686 (0.0147699% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.716974622663739 (0.0123785% change) + iteration 19: trace = 6.716974632417087 (0.0123821% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.716373022360233 (0.00895682% change) + iteration 20: trace = 6.716373073156239 (0.00895621% change) linmin: converged after 4 iterations. - iteration 21: trace = 6.716154278487252 (0.00325693% change) - large trace change predicted (0.0101657%) + iteration 21: trace = 6.716154314212861 (0.00325715% change) + large trace change predicted (0.010166%) + linmin: converged after 3 iterations. + iteration 22: trace = 6.715471644375278 (0.0101651% change) linmin: converged after 4 iterations. - iteration 22: trace = 6.715471624728676 (0.0101649% change) + iteration 23: trace = 6.71518352147316 (0.00429053% change) + large trace change predicted (0.0113975%) linmin: converged after 4 iterations. - iteration 23: trace = 6.715183454624158 (0.00429123% change) - large trace change predicted (0.0113966%) + iteration 24: trace = 6.714417842276712 (0.0114029% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.714417832318219 (0.011402% change) - linmin: converged after 3 iterations. - iteration 25: trace = 6.714023750193567 (0.00586936% change) - linmin: converged after 4 iterations. - iteration 26: trace = 6.713806563698491 (0.00323487% change) + iteration 25: trace = 6.71402394833166 (0.00586656% change) linmin: converged after 4 iterations. - iteration 27: trace = 6.713579671509911 (0.00337954% change) + iteration 26: trace = 6.713806570525517 (0.00323772% change) + linmin: converged after 5 iterations. + iteration 27: trace = 6.713579695830396 (0.00337928% change) linmin: converged after 4 iterations. - iteration 28: trace = 6.713511732418807 (0.00101197% change) - large trace change predicted (0.00208784%) + iteration 28: trace = 6.713511757404212 (0.00101196% change) + large trace change predicted (0.00208817%) linmin: converged after 3 iterations. - iteration 29: trace = 6.713371329185268 (0.00209137% change) + iteration 29: trace = 6.713371332358085 (0.0020917% change) linmin: converged after 3 iterations. - iteration 30: trace = 6.713315053336248 (0.000838269% change) - large trace change predicted (0.00185114%) - linmin: converged after 6 iterations. - iteration 31: trace = 6.713190941678135 (0.00184876% change) + iteration 30: trace = 6.713315097566395 (0.000837657% change) + large trace change predicted (0.00185176%) + linmin: converged after 5 iterations. + iteration 31: trace = 6.713190944166159 (0.00184938% change) linmin: converged after 4 iterations. - iteration 32: trace = 6.713118662949396 (0.00107667% change) + iteration 32: trace = 6.7131186964011 (0.00107621% change) linmin: converged after 4 iterations. - iteration 33: trace = 6.713048702456197 (0.00104215% change) + iteration 33: trace = 6.713048706918499 (0.00104258% change) linmin: converged after 4 iterations. - iteration 34: trace = 6.712960186571246 (0.00131857% change) + iteration 34: trace = 6.712960197297235 (0.00131848% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.712939421130598 (0.000309334% change) - large trace change predicted (0.00071383%) - linmin: converged after 4 iterations. - iteration 36: trace = 6.712891502854644 (0.000713822% change) + iteration 35: trace = 6.712939425580438 (0.000309428% change) + large trace change predicted (0.000713864%) linmin: converged after 3 iterations. - iteration 37: trace = 6.712883798813513 (0.000114765% change) - large trace change predicted (0.000489864%) - linmin: converged after 5 iterations. - iteration 38: trace = 6.712850923537964 (0.000489735% change) - linmin: converged after 17 iterations. - iteration 39: trace = 6.712831946054455 (0.000282704% change) + iteration 36: trace = 6.71289150503998 (0.000713856% change) linmin: converged after 3 iterations. - iteration 40: trace = 6.712819122177292 (0.000191035% change) + iteration 37: trace = 6.712883805566732 (0.000114697% change) + large trace change predicted (0.000489954%) linmin: converged after 4 iterations. - iteration 41: trace = 6.712799136904248 (0.000297718% change) + iteration 38: trace = 6.712850924275557 (0.000489825% change) + linmin: converged after 19 iterations. + iteration 39: trace = 6.712831958893488 (0.000282524% change) linmin: converged after 3 iterations. - iteration 42: trace = 6.712794544479975 (6.8413e-05% change) - large trace change predicted (0.000162518%) + iteration 40: trace = 6.712819123704335 (0.000191204% change) + linmin: converged after 6 iterations. + iteration 41: trace = 6.712799138643009 (0.000297715% change) linmin: converged after 3 iterations. - iteration 43: trace = 6.712783638534319 (0.000162465% change) - linmin: converged after 12 iterations. - iteration 44: trace = 6.712781295388652 (3.49057e-05% change) - large trace change predicted (8.74452e-05%) + iteration 42: trace = 6.712794545329164 (6.84262e-05% change) + large trace change predicted (0.000162524%) linmin: converged after 3 iterations. - iteration 45: trace = 6.712775425428213 (8.74446e-05% change) + iteration 43: trace = 6.712783638971096 (0.000162471% change) + linmin: converged after 5 iterations. + iteration 44: trace = 6.712781297147715 (3.4886e-05% change) + large trace change predicted (8.74701e-05%) + linmin: converged after 3 iterations. + iteration 45: trace = 6.712775425512478 (8.74695e-05% change) linmin: converged after 4 iterations. - iteration 46: trace = 6.712773786862236 (2.44097e-05% change) - large trace change predicted (5.1525e-05%) + iteration 46: trace = 6.712773788701442 (2.43835e-05% change) + large trace change predicted (5.15564e-05%) linmin: converged after 3 iterations. - iteration 47: trace = 6.712770326702039 (5.15459e-05% change) + iteration 47: trace = 6.712770326443451 (5.15772e-05% change) linmin: converged after 3 iterations. - iteration 48: trace = 6.712767502732814 (4.20686e-05% change) - linmin: converged after 7 iterations. - iteration 49: trace = 6.71276670572763 (1.1873e-05% change) - large trace change predicted (4.49241e-05%) - linmin: converged after 4 iterations. - iteration 50: trace = 6.712763689634836 (4.49307e-05% change) - linmin: converged after 10 iterations. - iteration 51: trace = 6.712763102138238 (8.75193e-06% change) - large trace change predicted (2.71667e-05%) - linmin: converged after 2 iterations. - iteration 52: trace = 6.712761278495808 (2.71668e-05% change) + iteration 48: trace = 6.712767503408735 (4.20547e-05% change) + linmin: converged after 6 iterations. + iteration 49: trace = 6.712766705976109 (1.18793e-05% change) + large trace change predicted (4.49264e-05%) linmin: converged after 4 iterations. - iteration 53: trace = 6.712760419626184 (1.27946e-05% change) + iteration 50: trace = 6.71276368972368 (4.49331e-05% change) linmin: converged after 3 iterations. - iteration 54: trace = 6.712759718324621 (1.04473e-05% change) + iteration 51: trace = 6.712763102513145 (8.74767e-06% change) + large trace change predicted (2.71726e-05%) linmin: converged after 3 iterations. - iteration 55: trace = 6.712759022193954 (1.03703e-05% change) - linmin: converged after 4 iterations. - iteration 56: trace = 6.712758847526151 (2.60203e-06% change) - large trace change predicted (8.44701e-06%) + iteration 52: trace = 6.712761278472607 (2.71727e-05% change) linmin: converged after 3 iterations. - iteration 57: trace = 6.712758280604067 (8.44544e-06% change) - linmin: converged after 4 iterations. - iteration 58: trace = 6.712758165091206 (1.7208e-06% change) - large trace change predicted (5.84606e-06%) - linmin: converged after 4 iterations. - iteration 59: trace = 6.712757772724152 (5.84509e-06% change) - linmin: converged after 6 iterations. - iteration 60: trace = 6.712757572397931 (2.98426e-06% change) - linmin: converged after 4 iterations. - iteration 61: trace = 6.712757429155298 (2.13389e-06% change) + iteration 53: trace = 6.712760420261901 (1.27848e-05% change) linmin: converged after 3 iterations. - iteration 62: trace = 6.712757251619532 (2.64475e-06% change) - linmin: converged after 4 iterations. - iteration 63: trace = 6.712757218526112 (4.92993e-07% change) - large trace change predicted (1.75906e-06%) - linmin: converged after 6 iterations. - iteration 64: trace = 6.712757100439914 (1.75913e-06% change) + iteration 54: trace = 6.712759718319123 (1.04568e-05% change) + linmin: converged after 3 iterations. + iteration 55: trace = 6.71275902232367 (1.03682e-05% change) + linmin: converged after 11 iterations. + iteration 56: trace = 6.712758847542699 (2.60371e-06% change) + large trace change predicted (8.44623e-06%) + linmin: converged after 5 iterations. + iteration 57: trace = 6.712758280673249 (8.44466e-06% change) linmin: converged after 3 iterations. - iteration 65: trace = 6.712757077214144 (3.45994e-07% change) - large trace change predicted (7.7499e-07%) + iteration 58: trace = 6.712758165186811 (1.7204e-06% change) + large trace change predicted (5.84776e-06%) + linmin: converged after 4 iterations. + iteration 59: trace = 6.712757772705874 (5.84679e-06% change) linmin: converged after 7 iterations. - iteration 66: trace = 6.712757025189743 (7.75008e-07% change) + iteration 60: trace = 6.71275757260235 (2.98094e-06% change) + linmin: converged after 3 iterations. + iteration 61: trace = 6.712757429146562 (2.13706e-06% change) + linmin: converged after 3 iterations. + iteration 62: trace = 6.712757251616035 (2.64467e-06% change) + linmin: converged after 3 iterations. + iteration 63: trace = 6.712757218523445 (4.92981e-07% change) + large trace change predicted (1.75914e-06%) + linmin: converged after 3 iterations. + iteration 64: trace = 6.712757100431663 (1.75921e-06% change) + linmin: converged after 3 iterations. + iteration 65: trace = 6.712757077204495 (3.46015e-07% change) + large trace change predicted (7.749e-07%) + linmin: converged after 11 iterations. + iteration 66: trace = 6.712757025186075 (7.74919e-07% change) linmin: converged after 5 iterations. - iteration 67: trace = 6.712756982529514 (6.3551e-07% change) + iteration 67: trace = 6.712756982495279 (6.35965e-07% change) linmin: converged after 3 iterations. - iteration 68: trace = 6.712756959209679 (3.47396e-07% change) + iteration 68: trace = 6.712756959208504 (3.46903e-07% change) linmin: converged after 2 iterations. - iteration 69: trace = 6.712756913046917 (6.87687e-07% change) + iteration 69: trace = 6.712756913014613 (6.88151e-07% change) resetting CG direction... - linmin: converged after 19 iterations. - iteration 70: trace = 6.712756900877062 (1.81294e-07% change) + linmin: converged after 3 iterations. + iteration 70: trace = 6.71275690086043 (1.81061e-07% change) linmin: converged after 4 iterations. - iteration 71: trace = 6.712756887638629 (1.97213e-07% change) - linmin: converged after 5 iterations. - iteration 72: trace = 6.71275688341093 (6.29801e-08% change) - large trace change predicted (1.50508e-07%) - linmin: converged after 12 iterations. - iteration 73: trace = 6.71275687330786 (1.50506e-07% change) - linmin: converged after 19 iterations. - iteration 74: trace = 6.712756865412508 (1.17617e-07% change) - linmin: converged after 6 iterations. - iteration 75: trace = 6.712756859683109 (8.53509e-08% change) - large trace change predicted (2.04361e-07%) - linmin: converged after 24 iterations. - iteration 76: trace = 6.712756845964888 (2.0436e-07% change) - linmin: converged after 7 iterations. - iteration 77: trace = 6.712756843622527 (3.48942e-08% change) - large trace change predicted (1.27344e-07%) + iteration 71: trace = 6.712756887622769 (1.97202e-07% change) linmin: converged after 4 iterations. - iteration 78: trace = 6.712756835074155 (1.27345e-07% change) - linmin: converged after 6 iterations. - iteration 79: trace = 6.712756830487558 (6.83266e-08% change) - linmin: converged after 9 iterations. - iteration 80: trace = 6.712756828639383 (2.75323e-08% change) - linmin: converged after 20 iterations. - iteration 81: trace = 6.712756824947974 (5.4991e-08% change) - linmin: converged after 5 iterations. - iteration 82: trace = 6.712756821606838 (4.97729e-08% change) - linmin: converged after 6 iterations. - iteration 83: trace = 6.712756819957895 (2.45643e-08% change) - linmin: converged after 12 iterations. - iteration 84: trace = 6.712756818925357 (1.53817e-08% change) - large trace change predicted (3.12508e-08%) - linmin: converged after 7 iterations. - iteration 85: trace = 6.712756816827598 (3.12503e-08% change) + iteration 72: trace = 6.712756883398935 (6.29225e-08% change) + large trace change predicted (1.50495e-07%) linmin: converged after 4 iterations. - iteration 86: trace = 6.712756816425909 (5.98397e-09% change) - large trace change predicted (2.09825e-08%) - linmin: converged after 7 iterations. - iteration 87: trace = 6.712756815017419 (2.09823e-08% change) + iteration 73: trace = 6.712756873296715 (1.50493e-07% change) + linmin: converged after 3 iterations. + iteration 74: trace = 6.712756865398307 (1.17663e-07% change) + linmin: converged after 11 iterations. + iteration 75: trace = 6.712756859678924 (8.52017e-08% change) + large trace change predicted (2.04395e-07%) linmin: converged after 4 iterations. - iteration 88: trace = 6.712756814601587 (6.19466e-09% change) - linmin: converged after 12 iterations. - iteration 89: trace = 6.712756814039085 (8.3796e-09% change) + iteration 76: trace = 6.712756845958428 (2.04394e-07% change) + linmin: converged after 8 iterations. + iteration 77: trace = 6.712756843616824 (3.48829e-08% change) + large trace change predicted (1.27333e-07%) + linmin: converged after 3 iterations. + iteration 78: trace = 6.712756835069192 (1.27334e-07% change) + linmin: converged after 6 iterations. + iteration 79: trace = 6.712756830481178 (6.83477e-08% change) linmin: converged after 4 iterations. - iteration 90: trace = 6.712756813426791 (9.12135e-09% change) + iteration 80: trace = 6.712756828633961 (2.7518e-08% change) + linmin: converged after 3 iterations. + iteration 81: trace = 6.712756824945631 (5.49451e-08% change) + linmin: converged after 8 iterations. + iteration 82: trace = 6.712756821600133 (4.98379e-08% change) + linmin: converged after 5 iterations. + iteration 83: trace = 6.712756819597407 (2.98346e-08% change) + linmin: converged after 5 iterations. + iteration 84: trace = 6.712756818706199 (1.32763e-08% change) + large trace change predicted (2.89885e-08%) linmin: converged after 4 iterations. - iteration 91: trace = 6.712756812996636 (6.40802e-09% change) - linmin: converged after 22 iterations. - iteration 92: trace = 6.712756812824484 (2.56455e-09% change) - large trace change predicted (6.83861e-09%) + iteration 85: trace = 6.712756816760288 (2.89883e-08% change) linmin: converged after 4 iterations. - iteration 93: trace = 6.712756812365434 (6.83847e-09% change) + iteration 86: trace = 6.712756815150729 (2.39776e-08% change) linmin: converged after 4 iterations. - iteration 94: trace = 6.712756811977275 (5.78241e-09% change) + iteration 87: trace = 6.712756814905236 (3.6571e-09% change) + large trace change predicted (1.10318e-08%) + linmin: converged after 2 iterations. + iteration 88: trace = 6.712756814164701 (1.10318e-08% change) + linmin: converged after 6 iterations. + iteration 89: trace = 6.712756813774292 (5.81592e-09% change) linmin: converged after 4 iterations. - iteration 95: trace = 6.712756811894042 (1.23992e-09% change) - large trace change predicted (3.7171e-09%) + iteration 90: trace = 6.712756813420962 (5.26356e-09% change) linmin: converged after 4 iterations. - iteration 96: trace = 6.712756811644525 (3.71707e-09% change) - linmin: converged after 5 iterations. - iteration 97: trace = 6.712756811581106 (9.44748e-10% change) - linmin: converged after 3 iterations. - iteration 98: trace = 6.712756811502445 (1.17181e-09% change) - linmin: converged after 6 iterations. - iteration 99: trace = 6.712756811397159 (1.56845e-09% change) + iteration 91: trace = 6.712756812889936 (7.91071e-09% change) + linmin: converged after 18 iterations. + iteration 92: trace = 6.712756812738028 (2.26297e-09% change) + large trace change predicted (5.55353e-09%) linmin: converged after 4 iterations. - iteration 100: trace = 6.712756811365788 (4.67339e-10% change) - large trace change predicted (1.85038e-09%) + iteration 93: trace = 6.712756812365232 (5.55355e-09% change) linmin: converged after 5 iterations. - iteration 101: trace = 6.712756811241579 (1.85034e-09% change) - linmin: converged after 4 iterations. - iteration 102: trace = 6.71275681118478 (8.46122e-10% change) + iteration 94: trace = 6.712756811971886 (5.85968e-09% change) linmin: converged after 4 iterations. - iteration 103: trace = 6.712756811156159 (4.26375e-10% change) + iteration 95: trace = 6.71275681189128 (1.20078e-09% change) + large trace change predicted (3.72477e-09%) + linmin: converged after 5 iterations. + iteration 96: trace = 6.712756811641245 (3.72477e-09% change) linmin: converged after 4 iterations. - iteration 104: trace = 6.712756811110427 (6.81261e-10% change) + iteration 97: trace = 6.712756811541787 (1.48163e-09% change) linmin: converged after 12 iterations. - iteration 105: trace = 6.712756811081495 (4.31006e-10% change) + iteration 98: trace = 6.712756811501063 (6.06664e-10% change) + large trace change predicted (1.81005e-09%) + linmin: converged after 9 iterations. + iteration 99: trace = 6.712756811379562 (1.81e-09% change) + linmin: converged after 17 iterations. + iteration 100: trace = 6.712756811258247 (1.80724e-09% change) + linmin: converged after 6 iterations. + iteration 101: trace = 6.712756811215185 (6.41502e-10% change) + linmin: converged after 16 iterations. + iteration 102: trace = 6.71275681116723 (7.14379e-10% change) + linmin: converged after 3 iterations. + iteration 103: trace = 6.712756811117323 (7.43461e-10% change) linmin: converged after 3 iterations. - iteration 106: trace = 6.712756811075088 (9.54499e-11% change) + iteration 104: trace = 6.71275681110847 (1.31889e-10% change) + large trace change predicted (4.47684e-10%) + linmin: converged after 7 iterations. + iteration 105: trace = 6.712756811078423 (4.47612e-10% change) + linmin: converged after 6 iterations. + iteration 106: trace = 6.712756811072339 (9.06337e-11% change) Finished solving for bands 1 to 8 after 106 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.226064, 0.606225, 0.716276, 0.861027, 1.00531, 1.00779, 1.22714, 1.22782 -elapsed time for k point: 1.9332091808319092 +elapsed time for k point: 5.425622940063477 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.8044478351434 (0.0750926% change) - large trace change predicted (0.247846%) + iteration 1: trace = 6.80444734924149 (0.0750996% change) + large trace change predicted (0.247839%) linmin: converged after 3 iterations. - iteration 2: trace = 6.787509654498768 (0.249238% change) - linmin: converged after 12 iterations. - iteration 3: trace = 6.784165962770588 (0.0492746% change) - large trace change predicted (0.154109%) + iteration 2: trace = 6.787509679861592 (0.249231% change) + linmin: converged after 5 iterations. + iteration 3: trace = 6.784166205009097 (0.0492714% change) + large trace change predicted (0.154113%) linmin: converged after 4 iterations. - iteration 4: trace = 6.77384718771364 (0.152217% change) + iteration 4: trace = 6.773847204144591 (0.15222% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.772519747236007 (0.0195985% change) - large trace change predicted (0.0906905%) + iteration 5: trace = 6.772519904103218 (0.0195964% change) + large trace change predicted (0.0906923%) linmin: converged after 4 iterations. - iteration 6: trace = 6.766221005409494 (0.0930477% change) + iteration 6: trace = 6.76622101075382 (0.0930499% change) linmin: converged after 3 iterations. - iteration 7: trace = 6.765489254010924 (0.0108154% change) - large trace change predicted (0.0789849%) + iteration 7: trace = 6.765489299171062 (0.0108148% change) + large trace change predicted (0.0789854%) linmin: converged after 4 iterations. - iteration 8: trace = 6.75996017364335 (0.0817582% change) + iteration 8: trace = 6.75996017814931 (0.0817588% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.759699812827886 (0.00385159% change) - large trace change predicted (0.0309307%) + iteration 9: trace = 6.759699816788689 (0.0038516% change) + large trace change predicted (0.0309306%) linmin: converged after 3 iterations. - iteration 10: trace = 6.757603788004104 (0.0310125% change) + iteration 10: trace = 6.757603803320771 (0.0310123% change) linmin: converged after 3 iterations. - iteration 11: trace = 6.757368968240837 (0.00347496% change) - large trace change predicted (0.0247089%) - linmin: converged after 5 iterations. - iteration 12: trace = 6.755700209858244 (0.0246984% change) + iteration 11: trace = 6.757368976585108 (0.00347506% change) + large trace change predicted (0.0247087%) linmin: converged after 4 iterations. - iteration 13: trace = 6.75550475371244 (0.00289325% change) - large trace change predicted (0.0128516%) + iteration 12: trace = 6.755700228916115 (0.0246983% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.754652067148228 (0.0126229% change) + iteration 13: trace = 6.755504759812125 (0.00289344% change) + large trace change predicted (0.0128513%) linmin: converged after 4 iterations. - iteration 15: trace = 6.754115821019064 (0.00793923% change) + iteration 14: trace = 6.754652096422456 (0.0126226% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.753542652422613 (0.00848657% change) - large trace change predicted (0.0199713%) + iteration 15: trace = 6.754115825109953 (0.0079396% change) + linmin: converged after 4 iterations. + iteration 16: trace = 6.753542646068752 (0.00848673% change) + large trace change predicted (0.0199712%) linmin: converged after 3 iterations. - iteration 17: trace = 6.752183278269626 (0.0201303% change) + iteration 17: trace = 6.752183278343487 (0.0201302% change) linmin: converged after 4 iterations. - iteration 18: trace = 6.75208493575188 (0.00145647% change) - large trace change predicted (0.015881%) + iteration 18: trace = 6.752084930996202 (0.00145654% change) + large trace change predicted (0.0158811%) linmin: converged after 4 iterations. - iteration 19: trace = 6.751015905606896 (0.0158338% change) + iteration 19: trace = 6.751015895306619 (0.0158339% change) linmin: converged after 4 iterations. - iteration 20: trace = 6.750877637360235 (0.00204813% change) - large trace change predicted (0.0154239%) + iteration 20: trace = 6.750877629110741 (0.0020481% change) + large trace change predicted (0.0154238%) linmin: converged after 3 iterations. - iteration 21: trace = 6.749833196948091 (0.0154724% change) - linmin: converged after 4 iterations. - iteration 22: trace = 6.749728269033688 (0.00155454% change) - large trace change predicted (0.0115026%) - linmin: converged after 8 iterations. - iteration 23: trace = 6.748952010720384 (0.0115012% change) + iteration 21: trace = 6.749833196250931 (0.0154723% change) linmin: converged after 4 iterations. - iteration 24: trace = 6.748764532707238 (0.00277792% change) - linmin: converged after 3 iterations. - iteration 25: trace = 6.748476017376526 (0.00427518% change) + iteration 22: trace = 6.74972827126466 (0.00155449% change) + large trace change predicted (0.0115028%) linmin: converged after 4 iterations. - iteration 26: trace = 6.74826276729166 (0.00316002% change) - linmin: converged after 3 iterations. - iteration 27: trace = 6.748165139926822 (0.00144671% change) - large trace change predicted (0.00385794%) + iteration 23: trace = 6.748951997189061 (0.0115015% change) linmin: converged after 4 iterations. - iteration 28: trace = 6.747905812116392 (0.00384301% change) + iteration 24: trace = 6.748764535701455 (0.00277768% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.747846599163342 (0.000877505% change) - large trace change predicted (0.00317739%) + iteration 25: trace = 6.748475952935589 (0.00427617% change) linmin: converged after 4 iterations. - iteration 30: trace = 6.747632827871498 (0.00316804% change) + iteration 26: trace = 6.748262766578589 (0.00315908% change) linmin: converged after 3 iterations. - iteration 31: trace = 6.747606384649958 (0.00039189% change) - large trace change predicted (0.00306599%) - linmin: converged after 6 iterations. - iteration 32: trace = 6.747399942257656 (0.00305954% change) - linmin: converged after 5 iterations. - iteration 33: trace = 6.747387711015182 (0.000181274% change) - large trace change predicted (0.00242319%) + iteration 27: trace = 6.748165115519629 (0.00144707% change) + large trace change predicted (0.00385758%) linmin: converged after 4 iterations. - iteration 34: trace = 6.747225019319337 (0.00241121% change) + iteration 28: trace = 6.747905812809182 (0.00384264% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.747193960783946 (0.000460317% change) - large trace change predicted (0.00107865%) + iteration 29: trace = 6.747846590929771 (0.000877637% change) + large trace change predicted (0.00317726%) linmin: converged after 4 iterations. - iteration 36: trace = 6.747121432363463 (0.00107495% change) - linmin: converged after 3 iterations. - iteration 37: trace = 6.747099769037731 (0.000321076% change) - large trace change predicted (0.000751319%) - linmin: converged after 5 iterations. - iteration 38: trace = 6.747049143717764 (0.00075033% change) + iteration 30: trace = 6.747632828218109 (0.00316792% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.747008134513375 (0.000607811% change) - linmin: converged after 8 iterations. - iteration 40: trace = 6.746998868110698 (0.000137341% change) - large trace change predicted (0.000631485%) + iteration 31: trace = 6.747606380527159 (0.000391956% change) + large trace change predicted (0.00306595%) linmin: converged after 3 iterations. - iteration 41: trace = 6.746956261049553 (0.000631498% change) - linmin: converged after 17 iterations. - iteration 42: trace = 6.746953503606534 (4.08694e-05% change) - large trace change predicted (0.000481241%) + iteration 32: trace = 6.747399940914338 (0.0030595% change) linmin: converged after 3 iterations. - iteration 43: trace = 6.746921047449827 (0.00048105% change) + iteration 33: trace = 6.747387710034533 (0.000181268% change) + large trace change predicted (0.00242345%) linmin: converged after 4 iterations. - iteration 44: trace = 6.746917365672457 (5.45698e-05% change) - large trace change predicted (0.000269893%) + iteration 34: trace = 6.747225000358066 (0.00241148% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.746899160219138 (0.000269834% change) + iteration 35: trace = 6.747193961895454 (0.000460019% change) + large trace change predicted (0.00107876%) linmin: converged after 4 iterations. - iteration 46: trace = 6.746895007681262 (6.15474e-05% change) - large trace change predicted (0.000193055%) + iteration 36: trace = 6.74712142606743 (0.00107506% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.746881974548431 (0.000193172% change) + iteration 37: trace = 6.747099769663224 (0.000320973% change) + large trace change predicted (0.000751368%) linmin: converged after 4 iterations. - iteration 48: trace = 6.746874480879051 (0.000111069% change) + iteration 38: trace = 6.747049140982288 (0.00075038% change) linmin: converged after 3 iterations. - iteration 49: trace = 6.746868148057193 (9.38631e-05% change) - linmin: converged after 5 iterations. - iteration 50: trace = 6.746857504130872 (0.000157761% change) + iteration 39: trace = 6.747008135494828 (0.000607756% change) linmin: converged after 5 iterations. - iteration 51: trace = 6.746855517504448 (2.94452e-05% change) - large trace change predicted (0.000214725%) - linmin: converged after 13 iterations. - iteration 52: trace = 6.746841037938518 (0.000214612% change) + iteration 40: trace = 6.746998865269536 (0.000137398% change) + large trace change predicted (0.000631446%) linmin: converged after 3 iterations. - iteration 53: trace = 6.746840193319111 (1.25187e-05% change) - large trace change predicted (9.31731e-05%) + iteration 41: trace = 6.746956260900427 (0.000631459% change) + linmin: converged after 5 iterations. + iteration 42: trace = 6.746953502611817 (4.0882e-05% change) + large trace change predicted (0.000481262%) + linmin: converged after 11 iterations. + iteration 43: trace = 6.746921045032736 (0.000481071% change) linmin: converged after 4 iterations. - iteration 54: trace = 6.746833909874822 (9.31317e-05% change) + iteration 44: trace = 6.746917365692235 (5.45336e-05% change) + large trace change predicted (0.000269929%) + linmin: converged after 4 iterations. + iteration 45: trace = 6.746899157853357 (0.000269869% change) + linmin: converged after 6 iterations. + iteration 46: trace = 6.746895007824238 (6.15102e-05% change) + large trace change predicted (0.000193122%) linmin: converged after 3 iterations. - iteration 55: trace = 6.746833185120688 (1.07421e-05% change) - large trace change predicted (5.96401e-05%) + iteration 47: trace = 6.746881970177647 (0.000193239% change) + linmin: converged after 5 iterations. + iteration 48: trace = 6.746874481051124 (0.000111001% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.746829162775065 (5.96183e-05% change) + iteration 49: trace = 6.74686814248656 (9.39482e-05% change) + linmin: converged after 7 iterations. + iteration 50: trace = 6.746857504298402 (0.000157676% change) linmin: converged after 3 iterations. - iteration 57: trace = 6.74682872584188 (6.47613e-06% change) - large trace change predicted (2.46616e-05%) + iteration 51: trace = 6.746855514151282 (2.94974e-05% change) + large trace change predicted (0.000214674%) linmin: converged after 3 iterations. - iteration 58: trace = 6.746827062783421 (2.46495e-05% change) + iteration 52: trace = 6.746841038003201 (0.000214562% change) linmin: converged after 3 iterations. - iteration 59: trace = 6.746825889422444 (1.73913e-05% change) - linmin: converged after 4 iterations. - iteration 60: trace = 6.7468254528186 (6.47125e-06% change) - large trace change predicted (2.9587e-05%) - linmin: converged after 4 iterations. - iteration 61: trace = 6.746823456469007 (2.95895e-05% change) + iteration 53: trace = 6.746840193670483 (1.25145e-05% change) + large trace change predicted (9.31738e-05%) + linmin: converged after 5 iterations. + iteration 54: trace = 6.746833910175999 (9.31324e-05% change) linmin: converged after 3 iterations. - iteration 62: trace = 6.746823127186178 (4.88056e-06% change) - large trace change predicted (2.68491e-05%) - linmin: converged after 4 iterations. - iteration 63: trace = 6.746821315813991 (2.68478e-05% change) + iteration 55: trace = 6.746833185907565 (1.07349e-05% change) + large trace change predicted (5.96601e-05%) linmin: converged after 3 iterations. - iteration 64: trace = 6.74682118419874 (1.95077e-06% change) - large trace change predicted (1.52545e-05%) + iteration 56: trace = 6.746829162206959 (5.96384e-05% change) linmin: converged after 4 iterations. - iteration 65: trace = 6.746820154925574 (1.52557e-05% change) + iteration 57: trace = 6.746828725866173 (6.46735e-06% change) + large trace change predicted (2.46907e-05%) + linmin: converged after 4 iterations. + iteration 58: trace = 6.746827060843097 (2.46786e-05% change) linmin: converged after 3 iterations. - iteration 66: trace = 6.746820081598261 (1.08684e-06% change) - large trace change predicted (7.08505e-06%) + iteration 59: trace = 6.746825889475502 (1.73618e-05% change) + linmin: converged after 6 iterations. + iteration 60: trace = 6.74682545200113 (6.48415e-06% change) + large trace change predicted (2.95707e-05%) linmin: converged after 3 iterations. - iteration 67: trace = 6.746819603550819 (7.08552e-06% change) + iteration 61: trace = 6.746823456747949 (2.95732e-05% change) linmin: converged after 3 iterations. - iteration 68: trace = 6.746819452654242 (2.23656e-06% change) + iteration 62: trace = 6.746823127121569 (4.88565e-06% change) + large trace change predicted (2.68461e-05%) linmin: converged after 4 iterations. - iteration 69: trace = 6.746819257362958 (2.89457e-06% change) - resetting CG direction... + iteration 63: trace = 6.74682131595374 (2.68448e-05% change) linmin: converged after 5 iterations. - iteration 70: trace = 6.746819149258496 (1.6023e-06% change) - linmin: converged after 2 iterations. - iteration 71: trace = 6.746819008848828 (2.08112e-06% change) + iteration 64: trace = 6.746821184315568 (1.95111e-06% change) + large trace change predicted (1.52571e-05%) linmin: converged after 4 iterations. - iteration 72: trace = 6.746818910390979 (1.45932e-06% change) - linmin: converged after 3 iterations. - iteration 73: trace = 6.746818745366121 (2.44597e-06% change) - linmin: converged after 3 iterations. - iteration 74: trace = 6.7468186168483 (1.90487e-06% change) + iteration 65: trace = 6.746820154868746 (1.52583e-05% change) + linmin: converged after 8 iterations. + iteration 66: trace = 6.74682008163167 (1.08551e-06% change) + large trace change predicted (7.09045e-06%) + linmin: converged after 4 iterations. + iteration 67: trace = 6.746819603220008 (7.09092e-06% change) linmin: converged after 3 iterations. - iteration 75: trace = 6.746818399163002 (3.22649e-06% change) + iteration 68: trace = 6.746819452762287 (2.23005e-06% change) linmin: converged after 4 iterations. - iteration 76: trace = 6.746818285200208 (1.68913e-06% change) - linmin: converged after 2 iterations. - iteration 77: trace = 6.746818110005857 (2.5967e-06% change) - linmin: converged after 15 iterations. - iteration 78: trace = 6.746818071168098 (5.75646e-07% change) - large trace change predicted (1.54232e-06%) + iteration 69: trace = 6.746819257111356 (2.8999e-06% change) + resetting CG direction... + linmin: converged after 3 iterations. + iteration 70: trace = 6.746819148968335 (1.60287e-06% change) linmin: converged after 4 iterations. - iteration 79: trace = 6.746817967112386 (1.54229e-06% change) - linmin: converged after 15 iterations. - iteration 80: trace = 6.746817916805639 (7.45637e-07% change) + iteration 71: trace = 6.746819008645379 (2.07984e-06% change) + linmin: converged after 3 iterations. + iteration 72: trace = 6.746818910115123 (1.4604e-06% change) + linmin: converged after 3 iterations. + iteration 73: trace = 6.746818744942249 (2.44816e-06% change) linmin: converged after 5 iterations. - iteration 81: trace = 6.746817907872918 (1.32399e-07% change) - large trace change predicted (1.24818e-06%) + iteration 74: trace = 6.746818616848882 (1.89857e-06% change) + linmin: converged after 4 iterations. + iteration 75: trace = 6.746818399168993 (3.22641e-06% change) + linmin: converged after 3 iterations. + iteration 76: trace = 6.746818285618526 (1.68302e-06% change) linmin: converged after 3 iterations. - iteration 82: trace = 6.746817823656416 (1.24824e-06% change) + iteration 77: trace = 6.746818109702566 (2.60739e-06% change) + linmin: converged after 5 iterations. + iteration 78: trace = 6.746818071150313 (5.71414e-07% change) + large trace change predicted (1.54215e-06%) linmin: converged after 3 iterations. - iteration 83: trace = 6.746817816741741 (1.02488e-07% change) - large trace change predicted (1.0307e-06%) + iteration 79: trace = 6.746817967106427 (1.54212e-06% change) linmin: converged after 6 iterations. - iteration 84: trace = 6.746817747203361 (1.03068e-06% change) + iteration 80: trace = 6.746817914962205 (7.72871e-07% change) linmin: converged after 3 iterations. - iteration 85: trace = 6.746817736432 (1.59651e-07% change) - large trace change predicted (4.77887e-07%) - linmin: converged after 12 iterations. - iteration 86: trace = 6.746817704190105 (4.77883e-07% change) + iteration 81: trace = 6.746817907520573 (1.10298e-07% change) + large trace change predicted (1.26309e-06%) linmin: converged after 3 iterations. - iteration 87: trace = 6.746817697549723 (9.84224e-08% change) - large trace change predicted (2.33383e-07%) - linmin: converged after 13 iterations. - iteration 88: trace = 6.74681768180402 (2.3338e-07% change) + iteration 82: trace = 6.746817822299007 (1.26314e-06% change) linmin: converged after 4 iterations. - iteration 89: trace = 6.746817679536382 (3.36105e-08% change) - large trace change predicted (1.96595e-07%) - linmin: converged after 3 iterations. - iteration 90: trace = 6.746817666272639 (1.96593e-07% change) + iteration 83: trace = 6.746817816412691 (8.72458e-08% change) + large trace change predicted (1.121e-06%) + linmin: converged after 17 iterations. + iteration 84: trace = 6.746817740783988 (1.12095e-06% change) linmin: converged after 5 iterations. - iteration 91: trace = 6.746817665247363 (1.51964e-08% change) - large trace change predicted (1.41411e-07%) + iteration 85: trace = 6.746817736291042 (6.65936e-08% change) + large trace change predicted (5.27588e-07%) linmin: converged after 4 iterations. - iteration 92: trace = 6.746817655706721 (1.4141e-07% change) - linmin: converged after 26 iterations. - iteration 93: trace = 6.746817655067918 (9.46821e-09% change) - large trace change predicted (1.33504e-07%) - linmin: converged after 9 iterations. - iteration 94: trace = 6.746817646060598 (1.33505e-07% change) + iteration 86: trace = 6.746817700696071 (5.27582e-07% change) + linmin: converged after 2 iterations. + iteration 87: trace = 6.746817697537579 (4.68145e-08% change) + large trace change predicted (2.42189e-07%) linmin: converged after 3 iterations. - iteration 95: trace = 6.746817642485677 (5.29868e-08% change) - linmin: converged after 20 iterations. - iteration 96: trace = 6.746817637600816 (7.24025e-08% change) - linmin: converged after 4 iterations. - iteration 97: trace = 6.746817635239473 (3.49994e-08% change) - large trace change predicted (7.8164e-08%) - linmin: converged after 5 iterations. - iteration 98: trace = 6.746817629965874 (7.81642e-08% change) + iteration 88: trace = 6.746817681197692 (2.42187e-07% change) linmin: converged after 10 iterations. - iteration 99: trace = 6.746817626196352 (5.58711e-08% change) - linmin: converged after 33 iterations. - iteration 100: trace = 6.746817626000397 (2.9044e-09% change) - large trace change predicted (2.59506e-08%) - linmin: converged after 34 iterations. - iteration 101: trace = 6.746817624249551 (2.59507e-08% change) - linmin: converged after 11 iterations. - iteration 102: trace = 6.746817624101108 (2.20019e-09% change) - large trace change predicted (1.59764e-08%) + iteration 89: trace = 6.746817679551438 (2.44004e-08% change) + large trace change predicted (2.00116e-07%) linmin: converged after 4 iterations. - iteration 103: trace = 6.746817623023198 (1.59766e-08% change) - linmin: converged after 6 iterations. - iteration 104: trace = 6.746817622890795 (1.96246e-09% change) - large trace change predicted (1.62697e-08%) - linmin: converged after 6 iterations. - iteration 105: trace = 6.746817621793102 (1.62698e-08% change) - linmin: converged after 26 iterations. - iteration 106: trace = 6.74681762168526 (1.59842e-09% change) - large trace change predicted (1.71878e-08%) + iteration 90: trace = 6.746817666050124 (2.00114e-07% change) + linmin: converged after 7 iterations. + iteration 91: trace = 6.746817665195209 (1.26714e-08% change) + large trace change predicted (1.41807e-07%) linmin: converged after 4 iterations. - iteration 107: trace = 6.746817620525645 (1.71876e-08% change) + iteration 92: trace = 6.746817655627826 (1.41806e-07% change) + linmin: converged after 17 iterations. + iteration 93: trace = 6.746817651729666 (5.77778e-08% change) + linmin: converged after 3 iterations. + iteration 94: trace = 6.746817646131488 (8.29751e-08% change) + linmin: converged after 22 iterations. + iteration 95: trace = 6.746817644277099 (2.74854e-08% change) + large trace change predicted (9.75244e-08%) linmin: converged after 6 iterations. - iteration 108: trace = 6.746817620438056 (1.29823e-09% change) - large trace change predicted (1.15917e-08%) + iteration 96: trace = 6.746817637697275 (9.75249e-08% change) + linmin: converged after 3 iterations. + iteration 97: trace = 6.746817631613324 (9.01751e-08% change) linmin: converged after 4 iterations. - iteration 109: trace = 6.746817619655988 (1.15917e-08% change) - linmin: converged after 15 iterations. - iteration 110: trace = 6.746817619613124 (6.35314e-10% change) - large trace change predicted (5.76958e-09%) + iteration 98: trace = 6.746817629969141 (2.43698e-08% change) + large trace change predicted (5.62167e-08%) + linmin: converged after 7 iterations. + iteration 99: trace = 6.746817626176255 (5.62174e-08% change) linmin: converged after 4 iterations. - iteration 111: trace = 6.746817619223854 (5.7697e-09% change) - linmin: converged after 15 iterations. - iteration 112: trace = 6.746817619185846 (5.63344e-10% change) - large trace change predicted (2.34418e-09%) - linmin: converged after 19 iterations. - iteration 113: trace = 6.746817619027684 (2.34424e-09% change) - linmin: converged after 6 iterations. - iteration 114: trace = 6.746817618906695 (1.79328e-09% change) + iteration 100: trace = 6.746817625998658 (2.6323e-09% change) + large trace change predicted (2.67258e-08%) + linmin: converged after 5 iterations. + iteration 101: trace = 6.746817624195511 (2.67259e-08% change) + linmin: converged after 18 iterations. + iteration 102: trace = 6.746817624092343 (1.52914e-09% change) + large trace change predicted (1.60312e-08%) + linmin: converged after 7 iterations. + iteration 103: trace = 6.746817623010754 (1.60311e-08% change) linmin: converged after 4 iterations. - iteration 115: trace = 6.746817618789834 (1.73209e-09% change) - linmin: converged after 10 iterations. - iteration 116: trace = 6.746817618601854 (2.78619e-09% change) - linmin: converged after 22 iterations. - iteration 117: trace = 6.746817618590867 (1.62844e-10% change) - large trace change predicted (1.0965e-09%) - linmin: converged after 10 iterations. - iteration 118: trace = 6.746817618516902 (1.09631e-09% change) - linmin: converged after 16 iterations. - iteration 119: trace = 6.746817618507549 (1.38621e-10% change) - large trace change predicted (1.28664e-09%) - linmin: converged after 10 iterations. - iteration 120: trace = 6.746817618420743 (1.28662e-09% change) - linmin: converged after 11 iterations. - iteration 121: trace = 6.746817618412694 (1.19309e-10% change) - large trace change predicted (1.81309e-09%) + iteration 104: trace = 6.746817622436037 (8.51834e-09% change) linmin: converged after 4 iterations. - iteration 122: trace = 6.746817618290359 (1.81321e-09% change) + iteration 105: trace = 6.746817621785468 (9.64261e-09% change) + linmin: converged after 5 iterations. + iteration 106: trace = 6.74681762145442 (4.90673e-09% change) + large trace change predicted (1.3825e-08%) + linmin: converged after 11 iterations. + iteration 107: trace = 6.746817620521669 (1.3825e-08% change) + linmin: converged after 3 iterations. + iteration 108: trace = 6.74681762035762 (2.43151e-09% change) + large trace change predicted (1.04639e-08%) + linmin: converged after 3 iterations. + iteration 109: trace = 6.746817619651639 (1.04639e-08% change) + linmin: converged after 21 iterations. + iteration 110: trace = 6.746817619527318 (1.84265e-09% change) + large trace change predicted (4.56389e-09%) + linmin: converged after 5 iterations. + iteration 111: trace = 6.746817619219398 (4.56393e-09% change) + linmin: converged after 21 iterations. + iteration 112: trace = 6.746817619050921 (2.49714e-09% change) + linmin: converged after 13 iterations. + iteration 113: trace = 6.746817619023888 (4.00672e-10% change) + large trace change predicted (3.13756e-09%) + linmin: converged after 8 iterations. + iteration 114: trace = 6.746817618812205 (3.13753e-09% change) + linmin: converged after 30 iterations. + iteration 115: trace = 6.746817618787656 (3.63864e-10% change) + large trace change predicted (2.92371e-09%) linmin: converged after 4 iterations. - iteration 123: trace = 6.74681761827393 (2.43515e-10% change) - large trace change predicted (1.07706e-09%) - linmin: converged after 17 iterations. - iteration 124: trace = 6.746817618201255 (1.07718e-09% change) + iteration 116: trace = 6.746817618590385 (2.92391e-09% change) + linmin: converged after 13 iterations. + iteration 117: trace = 6.746817618580838 (1.41504e-10% change) + large trace change predicted (1.13475e-09%) + linmin: converged after 6 iterations. + iteration 118: trace = 6.746817618504276 (1.13478e-09% change) + linmin: converged after 14 iterations. + iteration 119: trace = 6.746817618454823 (7.32981e-10% change) linmin: converged after 4 iterations. - iteration 125: trace = 6.746817618193226 (1.18993e-10% change) - large trace change predicted (3.69866e-10%) + iteration 120: trace = 6.746817618415577 (5.81696e-10% change) + large trace change predicted (1.74193e-09%) linmin: converged after 4 iterations. - iteration 126: trace = 6.746817618168281 (3.69735e-10% change) + iteration 121: trace = 6.746817618298057 (1.74186e-09% change) + linmin: converged after 6 iterations. + iteration 122: trace = 6.746817618288061 (1.48165e-10% change) + large trace change predicted (1.20878e-09%) linmin: converged after 3 iterations. - iteration 127: trace = 6.74681761814764 (3.05941e-10% change) - linmin: converged after 2 iterations. - iteration 128: trace = 6.746817618140222 (1.09949e-10% change) - linmin: converged after 7 iterations. - iteration 129: trace = 6.746817618125428 (2.19266e-10% change) - linmin: converged after 2 iterations. - iteration 130: trace = 6.746817618121911 (5.2131e-11% change) -Finished solving for bands 1 to 8 after 130 iterations. + iteration 123: trace = 6.746817618206498 (1.20891e-09% change) + linmin: converged after 18 iterations. + iteration 124: trace = 6.746817618200175 (9.37174e-11% change) +Finished solving for bands 1 to 8 after 124 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.114855, 0.645572, 0.76138, 0.812, 0.980404, 1.09879, 1.19545, 1.21663 -elapsed time for k point: 1.8223114013671875 +elapsed time for k point: 5.664405584335327 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 3 iterations. - iteration 1: trace = 6.925814787989312 (0.213096% change) + iteration 1: trace = 6.925815589740352 (0.213086% change) linmin: converged after 5 iterations. - iteration 2: trace = 6.912656654509076 (0.190167% change) + iteration 2: trace = 6.912657451418982 (0.190167% change) linmin: converged after 3 iterations. - iteration 3: trace = 6.904258493879119 (0.121563% change) + iteration 3: trace = 6.904259207642106 (0.121565% change) linmin: converged after 5 iterations. - iteration 4: trace = 6.896682648152434 (0.109787% change) + iteration 4: trace = 6.896683306528804 (0.109788% change) linmin: converged after 3 iterations. - iteration 5: trace = 6.893477746036274 (0.046481% change) + iteration 5: trace = 6.893478340658833 (0.0464819% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.890274792224329 (0.0464743% change) + iteration 6: trace = 6.890275249404994 (0.0464763% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.887461942209045 (0.0408318% change) + iteration 7: trace = 6.88746232226138 (0.0408329% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.882497362695297 (0.0721074% change) + iteration 8: trace = 6.882497665665549 (0.0721085% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.879290953215395 (0.0465987% change) + iteration 9: trace = 6.879291206270548 (0.0465995% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.875157000383541 (0.0601108% change) + iteration 10: trace = 6.875157179961427 (0.0601118% change) linmin: converged after 4 iterations. - iteration 11: trace = 6.872798266999787 (0.034314% change) + iteration 11: trace = 6.872798467860802 (0.0343136% change) linmin: converged after 3 iterations. - iteration 12: trace = 6.870795086594073 (0.0291508% change) + iteration 12: trace = 6.870795223905797 (0.0291517% change) linmin: converged after 4 iterations. - iteration 13: trace = 6.86839591905275 (0.0349244% change) + iteration 13: trace = 6.868396093380295 (0.0349239% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.866214460393963 (0.0317659% change) + iteration 14: trace = 6.866214612792483 (0.0317662% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.864840114271255 (0.0200181% change) + iteration 15: trace = 6.864840271539301 (0.020018% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.864049097411033 (0.0115234% change) - large trace change predicted (0.0249857%) + iteration 16: trace = 6.864049240915596 (0.0115236% change) + large trace change predicted (0.0249863%) linmin: converged after 3 iterations. - iteration 17: trace = 6.862313319854823 (0.0252912% change) + iteration 17: trace = 6.862313424264353 (0.0252917% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.860715281714024 (0.0232899% change) + iteration 18: trace = 6.860715394507212 (0.0232898% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.859968867095816 (0.0108801% change) + iteration 19: trace = 6.859968989175805 (0.01088% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.859391987730293 (0.00840971% change) + iteration 20: trace = 6.859392109237456 (0.00840972% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.858827543470897 (0.00822912% change) + iteration 21: trace = 6.858827626036319 (0.00822969% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.858164445695918 (0.00966827% change) + iteration 22: trace = 6.858164505689224 (0.0096686% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.857406213742799 (0.0110565% change) + iteration 23: trace = 6.857406250653263 (0.0110568% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.856832812668843 (0.00836213% change) + iteration 24: trace = 6.85683287536164 (0.00836175% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.856491585992178 (0.00497657% change) + iteration 25: trace = 6.856491631888686 (0.00497682% change) linmin: converged after 3 iterations. - iteration 26: trace = 6.856252213955899 (0.00349123% change) + iteration 26: trace = 6.856252250422006 (0.00349137% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.856048907759838 (0.00296531% change) + iteration 27: trace = 6.85604893183505 (0.00296549% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.855800388343612 (0.00362489% change) + iteration 28: trace = 6.855800417232196 (0.00362482% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.855651414321572 (0.00217299% change) - linmin: converged after 4 iterations. - iteration 30: trace = 6.85551244955388 (0.00202703% change) - linmin: converged after 5 iterations. - iteration 31: trace = 6.855355721707291 (0.00228618% change) + iteration 29: trace = 6.855651439140903 (0.00217305% change) + linmin: converged after 3 iterations. + iteration 30: trace = 6.855512464226376 (0.00202718% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.855230964049745 (0.00181987% change) + iteration 31: trace = 6.855355734278182 (0.00228621% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.855155361996394 (0.00110284% change) + iteration 32: trace = 6.855230972393667 (0.00181994% change) + linmin: converged after 3 iterations. + iteration 33: trace = 6.855155374530219 (0.00110278% change) linmin: converged after 4 iterations. - iteration 34: trace = 6.855094923209286 (0.000881658% change) + iteration 34: trace = 6.855094933253942 (0.000881695% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.85502522022593 (0.00101681% change) + iteration 35: trace = 6.855025229467456 (0.00101682% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.854917694881054 (0.00156857% change) + iteration 36: trace = 6.854917696537447 (0.00156869% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.854865491725366 (0.000761546% change) + iteration 37: trace = 6.85486549815063 (0.000761476% change) linmin: converged after 5 iterations. - iteration 38: trace = 6.854810987470301 (0.000795121% change) - linmin: converged after 4 iterations. - iteration 39: trace = 6.854754433469378 (0.00082503% change) + iteration 38: trace = 6.854810992220552 (0.000795145% change) linmin: converged after 4 iterations. - iteration 40: trace = 6.854698864951357 (0.00081066% change) + iteration 39: trace = 6.854754440769444 (0.000824993% change) linmin: converged after 4 iterations. - iteration 41: trace = 6.854636658912089 (0.000907499% change) + iteration 40: trace = 6.85469886899431 (0.000810707% change) linmin: converged after 4 iterations. - iteration 42: trace = 6.854585363719888 (0.000748331% change) + iteration 41: trace = 6.854636662939932 (0.000907499% change) + linmin: converged after 3 iterations. + iteration 42: trace = 6.854585365974754 (0.000748357% change) linmin: converged after 4 iterations. - iteration 43: trace = 6.854557544507091 (0.000405849% change) - linmin: converged after 5 iterations. - iteration 44: trace = 6.854534989998289 (0.000329045% change) + iteration 43: trace = 6.854557548022263 (0.000405831% change) + linmin: converged after 3 iterations. + iteration 44: trace = 6.854534994185942 (0.000329035% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.854507851821579 (0.000395916% change) + iteration 45: trace = 6.85450785550156 (0.000395924% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.854474003069903 (0.000493819% change) + iteration 46: trace = 6.854474005050851 (0.000493843% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.854448914350061 (0.00036602% change) + iteration 47: trace = 6.854448914649447 (0.000366045% change) linmin: converged after 4 iterations. - iteration 48: trace = 6.854430744342604 (0.000265084% change) + iteration 48: trace = 6.854430745914645 (0.000265065% change) linmin: converged after 4 iterations. - iteration 49: trace = 6.854409554440109 (0.000309142% change) + iteration 49: trace = 6.854409553926399 (0.000309173% change) linmin: converged after 4 iterations. - iteration 50: trace = 6.854386819508194 (0.000331684% change) - linmin: converged after 5 iterations. - iteration 51: trace = 6.854372357327968 (0.000210992% change) + iteration 50: trace = 6.85438682062453 (0.00033166% change) linmin: converged after 3 iterations. - iteration 52: trace = 6.854363722410995 (0.000125977% change) + iteration 51: trace = 6.854372357809184 (0.000211001% change) linmin: converged after 3 iterations. - iteration 53: trace = 6.854355940939491 (0.000113526% change) - linmin: converged after 3 iterations. - iteration 54: trace = 6.854348218710356 (0.000112662% change) - linmin: converged after 3 iterations. - iteration 55: trace = 6.854341815186448 (9.34228e-05% change) + iteration 52: trace = 6.854363723374869 (0.00012597% change) + linmin: converged after 4 iterations. + iteration 53: trace = 6.854355940929942 (0.00011354% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.854336867354777 (7.21854e-05% change) + iteration 54: trace = 6.85434821874854 (0.000112661% change) linmin: converged after 3 iterations. - iteration 57: trace = 6.854332981396825 (5.66934e-05% change) + iteration 55: trace = 6.854341815286637 (9.34219e-05% change) linmin: converged after 4 iterations. - iteration 58: trace = 6.854328856513015 (6.01792e-05% change) - linmin: converged after 11 iterations. - iteration 59: trace = 6.854325493406678 (4.90654e-05% change) + iteration 56: trace = 6.854336867721653 (7.21815e-05% change) + linmin: converged after 5 iterations. + iteration 57: trace = 6.854332981607654 (5.66957e-05% change) + linmin: converged after 4 iterations. + iteration 58: trace = 6.854328856576943 (6.01814e-05% change) + linmin: converged after 4 iterations. + iteration 59: trace = 6.854325493483163 (4.90653e-05% change) linmin: converged after 2 iterations. - iteration 60: trace = 6.854320731349222 (6.94752e-05% change) + iteration 60: trace = 6.854320731159143 (6.94791e-05% change) linmin: converged after 2 iterations. - iteration 61: trace = 6.854317900690151 (4.12974e-05% change) - linmin: converged after 14 iterations. - iteration 62: trace = 6.854316466669672 (2.09214e-05% change) + iteration 61: trace = 6.854317900868841 (4.12921e-05% change) + linmin: converged after 3 iterations. + iteration 62: trace = 6.854316466823581 (2.09218e-05% change) linmin: converged after 4 iterations. - iteration 63: trace = 6.854314812370705 (2.41351e-05% change) + iteration 63: trace = 6.854314812695256 (2.41327e-05% change) linmin: converged after 5 iterations. - iteration 64: trace = 6.85431270814234 (3.06993e-05% change) - linmin: converged after 5 iterations. - iteration 65: trace = 6.854310570375801 (3.11886e-05% change) + iteration 64: trace = 6.854312708151092 (3.07039e-05% change) + linmin: converged after 4 iterations. + iteration 65: trace = 6.854310570389338 (3.11886e-05% change) linmin: converged after 3 iterations. - iteration 66: trace = 6.854309275721606 (1.88882e-05% change) - linmin: converged after 5 iterations. - iteration 67: trace = 6.854307864115552 (2.05944e-05% change) + iteration 66: trace = 6.85430927581082 (1.88871e-05% change) linmin: converged after 4 iterations. - iteration 68: trace = 6.854306225891643 (2.39006e-05% change) + iteration 67: trace = 6.854307864176373 (2.05948e-05% change) + linmin: converged after 3 iterations. + iteration 68: trace = 6.854306225951006 (2.39007e-05% change) linmin: converged after 4 iterations. - iteration 69: trace = 6.854304757601273 (2.14214e-05% change) + iteration 69: trace = 6.854304757710064 (2.14207e-05% change) resetting CG direction... - linmin: converged after 6 iterations. - iteration 70: trace = 6.854304291819817 (6.79546e-06% change) + linmin: converged after 4 iterations. + iteration 70: trace = 6.854304291924876 (6.79551e-06% change) linmin: converged after 2 iterations. - iteration 71: trace = 6.854303980854112 (4.53679e-06% change) + iteration 71: trace = 6.854303980931975 (4.53719e-06% change) linmin: converged after 2 iterations. - iteration 72: trace = 6.854303707023925 (3.99501e-06% change) + iteration 72: trace = 6.854303707086157 (3.99524e-06% change) + linmin: converged after 6 iterations. + iteration 73: trace = 6.854303306312968 (5.84703e-06% change) linmin: converged after 3 iterations. - iteration 73: trace = 6.854303306250371 (5.84704e-06% change) + iteration 74: trace = 6.854303028530163 (4.05268e-06% change) + linmin: converged after 6 iterations. + iteration 75: trace = 6.85430285708269 (2.50131e-06% change) + linmin: converged after 2 iterations. + iteration 76: trace = 6.85430271647393 (2.05139e-06% change) + linmin: converged after 28 iterations. + iteration 77: trace = 6.854302589384792 (1.85415e-06% change) linmin: converged after 4 iterations. - iteration 74: trace = 6.854303028459787 (4.05279e-06% change) - linmin: converged after 26 iterations. - iteration 75: trace = 6.854302857028824 (2.50107e-06% change) + iteration 78: trace = 6.854302422075683 (2.44094e-06% change) linmin: converged after 2 iterations. - iteration 76: trace = 6.854302716407965 (2.05157e-06% change) - linmin: converged after 21 iterations. - iteration 77: trace = 6.854302589318486 (1.85416e-06% change) - linmin: converged after 8 iterations. - iteration 78: trace = 6.8543024219952 (2.44114e-06% change) - linmin: converged after 3 iterations. - iteration 79: trace = 6.854302178669798 (3.54997e-06% change) + iteration 79: trace = 6.854302178708359 (3.55058e-06% change) linmin: converged after 2 iterations. - iteration 80: trace = 6.854302043171542 (1.97684e-06% change) - linmin: converged after 7 iterations. - iteration 81: trace = 6.854301959866874 (1.21536e-06% change) + iteration 80: trace = 6.854302043218789 (1.97671e-06% change) + linmin: converged after 5 iterations. + iteration 81: trace = 6.854301959912175 (1.21539e-06% change) + linmin: converged after 6 iterations. + iteration 82: trace = 6.854301838226057 (1.77532e-06% change) linmin: converged after 4 iterations. - iteration 82: trace = 6.854301838195695 (1.77511e-06% change) - linmin: converged after 3 iterations. - iteration 83: trace = 6.854301701147671 (1.99945e-06% change) + iteration 83: trace = 6.854301701178418 (1.99944e-06% change) + linmin: converged after 7 iterations. + iteration 84: trace = 6.854301574170723 (1.85296e-06% change) linmin: converged after 3 iterations. - iteration 84: trace = 6.854301574144308 (1.8529e-06% change) - linmin: converged after 5 iterations. - iteration 85: trace = 6.854301492749324 (1.1875e-06% change) + iteration 85: trace = 6.854301492777619 (1.18747e-06% change) linmin: converged after 2 iterations. - iteration 86: trace = 6.854301369182877 (1.80276e-06% change) - linmin: converged after 2 iterations. - iteration 87: trace = 6.854301206101426 (2.37926e-06% change) + iteration 86: trace = 6.854301369197436 (1.80296e-06% change) linmin: converged after 3 iterations. - iteration 88: trace = 6.854301115055389 (1.32831e-06% change) - linmin: converged after 8 iterations. - iteration 89: trace = 6.854301061409414 (7.82661e-07% change) - linmin: converged after 10 iterations. - iteration 90: trace = 6.85430101058803 (7.41452e-07% change) - linmin: converged after 25 iterations. - iteration 91: trace = 6.854300954171511 (8.23082e-07% change) - linmin: converged after 9 iterations. - iteration 92: trace = 6.854300910074123 (6.43354e-07% change) + iteration 87: trace = 6.854301206123752 (2.37914e-06% change) linmin: converged after 3 iterations. - iteration 93: trace = 6.854300884300905 (3.76015e-07% change) + iteration 88: trace = 6.854301115069514 (1.32842e-06% change) + linmin: converged after 8 iterations. + iteration 89: trace = 6.85430106142502 (7.8264e-07% change) linmin: converged after 2 iterations. - iteration 94: trace = 6.854300873282391 (1.60753e-07% change) - linmin: converged after 14 iterations. - iteration 95: trace = 6.85430086333026 (1.45195e-07% change) - linmin: converged after 5 iterations. - iteration 96: trace = 6.8543008522905 (1.61063e-07% change) - linmin: converged after 4 iterations. - iteration 97: trace = 6.854300845276386 (1.02332e-07% change) - linmin: converged after 4 iterations. - iteration 98: trace = 6.854300839712233 (8.11775e-08% change) - linmin: converged after 4 iterations. - iteration 99: trace = 6.854300833149797 (9.57419e-08% change) - linmin: converged after 17 iterations. - iteration 100: trace = 6.854300824943884 (1.19719e-07% change) - linmin: converged after 4 iterations. - iteration 101: trace = 6.854300821443228 (5.10724e-08% change) + iteration 90: trace = 6.854301010593968 (7.41594e-07% change) linmin: converged after 4 iterations. - iteration 102: trace = 6.85430081941243 (2.96281e-08% change) + iteration 91: trace = 6.85430095417636 (8.23098e-07% change) + linmin: converged after 3 iterations. + iteration 92: trace = 6.854300910084266 (6.43276e-07% change) + linmin: converged after 11 iterations. + iteration 93: trace = 6.854300884311806 (3.76004e-07% change) linmin: converged after 2 iterations. - iteration 103: trace = 6.854300816196325 (4.6921e-08% change) + iteration 94: trace = 6.854300873286673 (1.6085e-07% change) linmin: converged after 3 iterations. - iteration 104: trace = 6.854300810980522 (7.60953e-08% change) - linmin: converged after 8 iterations. - iteration 105: trace = 6.854300805513105 (7.97662e-08% change) - linmin: converged after 4 iterations. - iteration 106: trace = 6.85430080083837 (6.82015e-08% change) + iteration 95: trace = 6.854300863332568 (1.45224e-07% change) linmin: converged after 4 iterations. - iteration 107: trace = 6.854300798695352 (3.12653e-08% change) + iteration 96: trace = 6.854300852298006 (1.60987e-07% change) + linmin: converged after 3 iterations. + iteration 97: trace = 6.854300845287994 (1.02272e-07% change) linmin: converged after 4 iterations. - iteration 108: trace = 6.854300795829086 (4.1817e-08% change) - large trace change predicted (8.55129e-08%) + iteration 98: trace = 6.85430083971744 (8.12709e-08% change) linmin: converged after 4 iterations. - iteration 109: trace = 6.854300789967759 (8.55131e-08% change) + iteration 99: trace = 6.854300833154365 (9.57512e-08% change) + linmin: converged after 2 iterations. + iteration 100: trace = 6.85430082495542 (1.19618e-07% change) linmin: converged after 5 iterations. - iteration 110: trace = 6.854300784483071 (8.00182e-08% change) + iteration 101: trace = 6.854300821454061 (5.10827e-08% change) linmin: converged after 4 iterations. - iteration 111: trace = 6.854300782568909 (2.79264e-08% change) - linmin: converged after 3 iterations. - iteration 112: trace = 6.854300780884584 (2.45733e-08% change) + iteration 102: trace = 6.85430081941635 (2.97289e-08% change) + linmin: converged after 7 iterations. + iteration 103: trace = 6.854300816198153 (4.69515e-08% change) + linmin: converged after 6 iterations. + iteration 104: trace = 6.854300810981886 (7.61021e-08% change) linmin: converged after 4 iterations. - iteration 113: trace = 6.854300777946526 (4.28644e-08% change) + iteration 105: trace = 6.854300805513756 (7.97766e-08% change) linmin: converged after 2 iterations. - iteration 114: trace = 6.854300776030484 (2.79539e-08% change) + iteration 106: trace = 6.854300800838592 (6.82077e-08% change) linmin: converged after 4 iterations. - iteration 115: trace = 6.854300775076961 (1.39113e-08% change) - linmin: converged after 5 iterations. - iteration 116: trace = 6.854300773901541 (1.71486e-08% change) - linmin: converged after 5 iterations. - iteration 117: trace = 6.854300773062589 (1.22398e-08% change) - linmin: converged after 4 iterations. - iteration 118: trace = 6.854300772491557 (8.331e-09% change) + iteration 107: trace = 6.854300798699084 (3.12141e-08% change) + linmin: converged after 11 iterations. + iteration 108: trace = 6.854300795827652 (4.18924e-08% change) + large trace change predicted (8.57014e-08%) linmin: converged after 3 iterations. - iteration 119: trace = 6.854300772093142 (5.81264e-09% change) - linmin: converged after 8 iterations. - iteration 120: trace = 6.854300771871336 (3.23601e-09% change) + iteration 109: trace = 6.854300789953402 (8.57017e-08% change) + linmin: converged after 12 iterations. + iteration 110: trace = 6.854300784489385 (7.97166e-08% change) + linmin: converged after 3 iterations. + iteration 111: trace = 6.854300782589322 (2.77207e-08% change) linmin: converged after 4 iterations. - iteration 121: trace = 6.854300771709897 (2.35529e-09% change) - linmin: converged after 8 iterations. - iteration 122: trace = 6.854300771418055 (4.2578e-09% change) + iteration 112: trace = 6.854300780944767 (2.3993e-08% change) linmin: converged after 4 iterations. - iteration 123: trace = 6.854300771297972 (1.75194e-09% change) - linmin: converged after 7 iterations. - iteration 124: trace = 6.854300771230555 (9.83562e-10% change) + iteration 113: trace = 6.854300777947171 (4.37331e-08% change) + linmin: converged after 2 iterations. + iteration 114: trace = 6.854300776043421 (2.77745e-08% change) + linmin: converged after 23 iterations. + iteration 115: trace = 6.854300775108526 (1.36395e-08% change) + linmin: converged after 14 iterations. + iteration 116: trace = 6.854300773907577 (1.75211e-08% change) + linmin: converged after 15 iterations. + iteration 117: trace = 6.854300773061912 (1.23377e-08% change) + linmin: converged after 2 iterations. + iteration 118: trace = 6.854300772493293 (8.2958e-09% change) + linmin: converged after 2 iterations. + iteration 119: trace = 6.85430077209776 (5.77057e-09% change) + linmin: converged after 15 iterations. + iteration 120: trace = 6.854300771871914 (3.29495e-09% change) linmin: converged after 4 iterations. - iteration 125: trace = 6.854300771169864 (8.85444e-10% change) + iteration 121: trace = 6.854300771709916 (2.36346e-09% change) linmin: converged after 3 iterations. - iteration 126: trace = 6.854300771101607 (9.95833e-10% change) - linmin: converged after 9 iterations. - iteration 127: trace = 6.854300771046185 (8.08565e-10% change) - linmin: converged after 5 iterations. - iteration 128: trace = 6.854300771013497 (4.76905e-10% change) + iteration 122: trace = 6.854300771420593 (4.22105e-09% change) + linmin: converged after 2 iterations. + iteration 123: trace = 6.854300771299132 (1.77203e-09% change) + linmin: converged after 4 iterations. + iteration 124: trace = 6.854300771230592 (9.99967e-10% change) + linmin: converged after 2 iterations. + iteration 125: trace = 6.854300771169991 (8.84122e-10% change) + linmin: converged after 14 iterations. + iteration 126: trace = 6.854300771102302 (9.8754e-10% change) + linmin: converged after 3 iterations. + iteration 127: trace = 6.854300771046526 (8.13748e-10% change) linmin: converged after 3 iterations. - iteration 129: trace = 6.854300770988869 (3.59299e-10% change) + iteration 128: trace = 6.854300771013546 (4.81155e-10% change) linmin: converged after 4 iterations. - iteration 130: trace = 6.854300770973587 (2.22955e-10% change) - linmin: converged after 17 iterations. - iteration 131: trace = 6.854300770966001 (1.10687e-10% change) - linmin: converged after 8 iterations. - iteration 132: trace = 6.854300770959848 (8.97599e-11% change) + iteration 129: trace = 6.854300770988935 (3.59052e-10% change) + linmin: converged after 3 iterations. + iteration 130: trace = 6.854300770974049 (2.17176e-10% change) + linmin: converged after 6 iterations. + iteration 131: trace = 6.854300770966527 (1.09741e-10% change) + linmin: converged after 3 iterations. + iteration 132: trace = 6.854300770959911 (9.65239e-11% change) Finished solving for bands 2 to 8 after 132 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.669987, 0.783178, 0.78318, 0.965522, 1.18154, 1.18154, 1.20597 -elapsed time for k point: 2.584249496459961 -Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.4165291233037411 at Vector3<0.5, 0.5, 0.0> -Band 2 range: 0.47328232348726035 at Vector3<0.5, 0.0, 0.0> to 0.6699867281290457 at Vector3<0.0, 0.0, 0.0> -Band 3 range: 0.6301802646818532 at Vector3<0.5, 0.5, 0.0> to 0.8037365323033597 at Vector3<0.5, 0.0, 0.0> -Band 4 range: 0.701793255697757 at Vector3<0.5, 0.5, 0.0> to 0.8863448167711816 at Vector3<0.5, 0.1, 0.0> -Band 5 range: 0.9047498485810733 at Vector3<0.5, 0.1, 0.0> to 1.0557468193007042 at Vector3<0.5, 0.5, 0.0> -Band 6 range: 1.0077925606104412 at Vector3<0.19999999999999996, 0.19999999999999996, 0.0> to 1.1815403744341773 at Vector3<0.0, 0.0, 0.0> -Band 7 range: 1.12242425197598 at Vector3<0.2, 0.0, 0.0> to 1.2351567679233695 at Vector3<0.3, 0.3, 0.0> -Band 8 range: 1.2059728636717575 at Vector3<0.0, 0.0, 0.0> to 1.3135062523605918 at Vector3<0.30000000000000004, 0.0, 0.0> -Gap from band 1 (0.4165291233037411) to band 2 (0.47328232348726035), 12.756230634746919% -Gap from band 4 (0.8863448167711816) to band 5 (0.9047498485810733), 2.0551713056743437% -total elapsed time for run: 28.57735323905945 +elapsed time for k point: 2.8816351890563965 +Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.4165291233037562 at Vector3<0.5, 0.5, 0.0> +Band 2 range: 0.4732823234872546 at Vector3<0.5, 0.0, 0.0> to 0.6699867281290579 at Vector3<0.0, 0.0, 0.0> +Band 3 range: 0.6301802646818522 at Vector3<0.5, 0.5, 0.0> to 0.8037365323032282 at Vector3<0.5, 0.0, 0.0> +Band 4 range: 0.7017932556977567 at Vector3<0.5, 0.5, 0.0> to 0.8863448167711838 at Vector3<0.5, 0.1, 0.0> +Band 5 range: 0.9047498485810481 at Vector3<0.5, 0.1, 0.0> to 1.0557468193007027 at Vector3<0.5, 0.5, 0.0> +Band 6 range: 1.0077925606102744 at Vector3<0.19999999999999996, 0.19999999999999996, 0.0> to 1.181540374434172 at Vector3<0.0, 0.0, 0.0> +Band 7 range: 1.12242425197598 at Vector3<0.2, 0.0, 0.0> to 1.2351567679228732 at Vector3<0.3, 0.3, 0.0> +Band 8 range: 1.2059728636717604 at Vector3<0.0, 0.0, 0.0> to 1.3135062523605918 at Vector3<0.30000000000000004, 0.0, 0.0> +Gap from band 1 (0.4165291233037562) to band 2 (0.4732823234872546), 12.756230634742094% +Gap from band 4 (0.8863448167711838) to band 5 (0.9047498485810481), 2.055171305671308% +total elapsed time for run: 96.28697037696838 done mu: 1-5, mean 1.50265, harm. mean 1.12084, 14.5508% > 1, 12.5663% "fill" -Outputting /tmp/meepFBAM2J/test_run_te_with_mu_material-0-mu.h5... +Outputting /tmp/meepYM7cP9/test_run_te_with_mu_material-0-mu.h5... mu: 1-5, mean 1.50265, harm. mean 1.12084, 14.5508% > 1, 12.5663% "fill" -./tmp/meepFBAM2J/test_run_te_with_mu_material-0: 28.58s +./tmp/meepYM7cP9/test_run_te_with_mu_material-0: 96.33s -/tmp/meepFBAM2J/test_run_tm-0 +/tmp/meepYM7cP9/test_run_tm-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -81277,7 +81283,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0017087459564208984 +elapsed time for initialization: 0.0041048526763916016 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -81413,7 +81419,7 @@ iteration 61: trace = 4.373720851032911 (3.63295e-11% change) Finished solving for bands 2 to 8 after 61 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.546027, 0.552094, 0.552096, 0.812093, 0.854314, 0.951107, 1.08259 -elapsed time for k point: 0.5840761661529541 +elapsed time for k point: 0.6609959602355957 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81464,7 +81470,7 @@ iteration 23: trace = 4.290857263081686 (9.13875e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tmfreqs:, 2, 0.1, 0, 0, 0.1, 0.0643671, 0.518896, 0.552617, 0.579095, 0.812721, 0.852958, 0.941428, 1.04995 -elapsed time for k point: 0.31969285011291504 +elapsed time for k point: 0.3806731700897217 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -81495,7 +81501,7 @@ iteration 13: trace = 4.208307958519127 (3.8665e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 3, 0.2, 0, 0, 0.2, 0.126061, 0.48795, 0.553991, 0.610359, 0.812384, 0.849484, 0.912816, 1.02959 -elapsed time for k point: 0.20363569259643555 +elapsed time for k point: 0.144148588180542 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81526,7 +81532,7 @@ iteration 13: trace = 4.150444015828809 (1.02932e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 4, 0.3, 0, 0, 0.3, 0.181523, 0.45665, 0.555709, 0.644685, 0.802314, 0.845326, 0.880698, 1.025 -elapsed time for k point: 0.04782414436340332 +elapsed time for k point: 0.11991524696350098 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81557,7 +81563,7 @@ iteration 13: trace = 4.119598598621691 (1.07368e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 5, 0.4, 0, 0, 0.4, 0.224302, 0.429317, 0.557116, 0.682524, 0.772176, 0.842059, 0.865404, 1.0269 -elapsed time for k point: 0.1466352939605713 +elapsed time for k point: 0.14795923233032227 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81588,7 +81594,7 @@ iteration 13: trace = 4.110777242725125 (6.69573e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 6, 0.5, 0, 0, 0.5, 0.241821, 0.417114, 0.557658, 0.713395, 0.741311, 0.84083, 0.862516, 1.02856 -elapsed time for k point: 0.054068803787231445 +elapsed time for k point: 0.1523890495300293 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81617,7 +81623,7 @@ iteration 12: trace = 4.099489964274799 (2.50671e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.245235, 0.4236, 0.551085, 0.711571, 0.749855, 0.841982, 0.862609, 1.01714 -elapsed time for k point: 0.04593324661254883 +elapsed time for k point: 0.1312103271484375 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81644,7 +81650,7 @@ iteration 11: trace = 4.07945289580348 (8.21458e-11% change) Finished solving for bands 1 to 8 after 11 iterations. tmfreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.25442, 0.441321, 0.535034, 0.706018, 0.772267, 0.845818, 0.862861, 0.989395 -elapsed time for k point: 0.04191708564758301 +elapsed time for k point: 0.11453747749328613 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81673,7 +81679,7 @@ iteration 12: trace = 4.068759276129137 (1.19188e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.266397, 0.465222, 0.516482, 0.697068, 0.802974, 0.853388, 0.863228, 0.954203 -elapsed time for k point: 0.06740951538085938 +elapsed time for k point: 0.2215883731842041 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81706,7 +81712,7 @@ iteration 14: trace = 4.075526949349669 (2.60644e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.276774, 0.48701, 0.501823, 0.687264, 0.837704, 0.86397, 0.865932, 0.916273 -elapsed time for k point: 0.05167126655578613 +elapsed time for k point: 0.1628437042236328 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81741,7 +81747,7 @@ iteration 15: trace = 4.092150433618242 (9.10284e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.280948, 0.496196, 0.496197, 0.682617, 0.859474, 0.878316, 0.878316, 0.879351 -elapsed time for k point: 0.08484673500061035 +elapsed time for k point: 0.19058489799499512 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81778,7 +81784,7 @@ iteration 16: trace = 4.046652183676479 (2.14217e-11% change) Finished solving for bands 1 to 8 after 16 iterations. tmfreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.27141, 0.485365, 0.501693, 0.689111, 0.830636, 0.844978, 0.893706, 0.898991 -elapsed time for k point: 0.059745073318481445 +elapsed time for k point: 0.35074806213378906 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -81807,7 +81813,7 @@ iteration 12: trace = 4.04451323639685 (3.20398e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.236529, 0.473888, 0.515941, 0.679199, 0.819377, 0.829518, 0.897603, 0.933446 -elapsed time for k point: 0.04679584503173828 +elapsed time for k point: 0.12117624282836914 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -81836,7 +81842,7 @@ iteration 12: trace = 4.113415259755486 (2.54788e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.172884, 0.482973, 0.533242, 0.640233, 0.819202, 0.838111, 0.910409, 0.976551 -elapsed time for k point: 0.07974410057067871 +elapsed time for k point: 0.1314697265625 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81869,7 +81875,7 @@ iteration 14: trace = 4.240749642028247 (2.11324e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.0904174, 0.510404, 0.546943, 0.593803, 0.81373, 0.851132, 0.935551, 1.02882 -elapsed time for k point: 0.05168271064758301 +elapsed time for k point: 0.13598155975341797 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -82001,7 +82007,7 @@ iteration 59: trace = 4.373720851594716 (8.84783e-11% change) Finished solving for bands 2 to 8 after 59 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.546027, 0.552094, 0.552096, 0.812093, 0.854314, 0.951107, 1.08259 -.elapsed time for k point: 0.16650676727294922 +.elapsed time for k point: 0.6432275772094727 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2809479535253731 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.41711424932466257 at Vector3<0.5, 0.0, 0.0> to 0.5460267793370305 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.4961974527654614 at Vector3<0.5, 0.5, 0.0> to 0.5576576362977227 at Vector3<0.5, 0.0, 0.0> @@ -82012,11 +82018,11 @@ Band 8 range: 0.8793510958294791 at Vector3<0.5, 0.5, 0.0> to 1.0825923841452936 at Vector3<0.0, 0.0, 0.0> Gap from band 1 (0.2809479535253731) to band 2 (0.41711424932466257), 39.01265395643889% Gap from band 4 (0.7133951516423507) to band 5 (0.7413109657068669), 3.838000504924635% -total elapsed time for run: 2.0554745197296143 +total elapsed time for run: 3.8167724609375 done -/tmp/meepFBAM2J/test_run_tm-0: 2.06s +/tmp/meepYM7cP9/test_run_tm-0: 3.82s -/tmp/meepFBAM2J/test_set_eigenvectors-0 +/tmp/meepYM7cP9/test_set_eigenvectors-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -82059,7 +82065,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0016732215881347656 +elapsed time for initialization: 0.015459537506103516 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -82170,7 +82176,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.16530299186706543 +elapsed time for k point: 0.9402763843536377 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -82421,7 +82427,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.4557943344116211 +elapsed time for k point: 2.27549147605896 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82478,7 +82484,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.09783554077148438 +elapsed time for k point: 0.26644277572631836 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82531,7 +82537,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08742713928222656 +elapsed time for k point: 0.34723901748657227 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82592,7 +82598,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.22276616096496582 +elapsed time for k point: 0.30844664573669434 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82685,7 +82691,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.39264392852783203 +elapsed time for k point: 0.5438129901885986 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -82756,7 +82762,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.4688866138458252 +elapsed time for k point: 0.323089599609375 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82817,7 +82823,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10118961334228516 +elapsed time for k point: 0.26929497718811035 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82870,7 +82876,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08657312393188477 +elapsed time for k point: 0.23890423774719238 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82922,7 +82928,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.1859581470489502 +elapsed time for k point: 0.214341402053833 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82974,7 +82980,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.3735063076019287 +elapsed time for k point: 0.23296093940734863 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83015,7 +83021,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06638050079345703 +elapsed time for k point: 0.1943655014038086 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83062,7 +83068,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.09281659126281738 +elapsed time for k point: 0.2551405429840088 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83125,7 +83131,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10508489608764648 +elapsed time for k point: 0.24403786659240723 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83198,7 +83204,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.1244819164276123 +elapsed time for k point: 0.32837367057800293 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -83393,7 +83399,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.25489068031311035 +elapsed time for k point: 0.6922283172607422 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -83405,7 +83411,7 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 3.2848541736602783 +total elapsed time for run: 7.693256378173828 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -83447,7 +83453,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0016584396362304688 +elapsed time for initialization: 0.004832267761230469 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -83558,7 +83564,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.21925950050354004 +elapsed time for k point: 0.3631584644317627 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -83809,7 +83815,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.6393897533416748 +elapsed time for k point: 1.8576312065124512 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83866,7 +83872,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.10166430473327637 +elapsed time for k point: 0.5290212631225586 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83919,7 +83925,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08811306953430176 +elapsed time for k point: 0.526970386505127 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83980,7 +83986,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.13018512725830078 +elapsed time for k point: 0.30340123176574707 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84073,7 +84079,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.1567370891571045 +elapsed time for k point: 0.796459436416626 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -84144,7 +84150,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.17484807968139648 +elapsed time for k point: 1.1151065826416016 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84205,7 +84211,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.363659143447876 +elapsed time for k point: 0.4767608642578125 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84258,7 +84264,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.1123044490814209 +elapsed time for k point: 0.3412489891052246 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84310,7 +84316,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.1013495922088623 +elapsed time for k point: 0.30817317962646484 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84362,7 +84368,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08259153366088867 +elapsed time for k point: 0.42491912841796875 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84403,7 +84409,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.0689094066619873 +elapsed time for k point: 1.0122346878051758 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84450,7 +84456,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.08019256591796875 +elapsed time for k point: 0.6293001174926758 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84513,7 +84519,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.19491815567016602 +elapsed time for k point: 0.8015284538269043 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84586,7 +84592,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.13351893424987793 +elapsed time for k point: 0.9473361968994141 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -84781,7 +84787,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.6698310375213623 +elapsed time for k point: 1.9903767108917236 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -84793,7 +84799,7 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 3.320626974105835 +total elapsed time for run: 12.432462692260742 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -84835,7 +84841,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.001667022705078125 +elapsed time for initialization: 0.004652261734008789 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -84946,7 +84952,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.19902324676513672 +elapsed time for k point: 0.3805427551269531 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -85197,7 +85203,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 1.1143653392791748 +elapsed time for k point: 1.1304490566253662 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85254,7 +85260,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.24817585945129395 +elapsed time for k point: 0.21662688255310059 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85307,7 +85313,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.08777737617492676 +elapsed time for k point: 0.19649744033813477 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85368,7 +85374,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.11756110191345215 +elapsed time for k point: 0.22391057014465332 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85461,7 +85467,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.1605851650238037 +elapsed time for k point: 0.41349077224731445 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -85532,7 +85538,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.6218256950378418 +elapsed time for k point: 0.28005194664001465 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85593,7 +85599,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.10480046272277832 +elapsed time for k point: 0.23554754257202148 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85646,7 +85652,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.08652424812316895 +elapsed time for k point: 0.1980445384979248 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85698,7 +85704,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.08362650871276855 +elapsed time for k point: 0.20022273063659668 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85750,7 +85756,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.08452391624450684 +elapsed time for k point: 0.20223355293273926 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85791,7 +85797,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.06566834449768066 +elapsed time for k point: 0.14835762977600098 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85838,7 +85844,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.07595157623291016 +elapsed time for k point: 0.1992201805114746 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85901,7 +85907,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.10407829284667969 +elapsed time for k point: 0.24471473693847656 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85974,7 +85980,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.12147235870361328 +elapsed time for k point: 0.28322744369506836 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -86169,7 +86175,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -.elapsed time for k point: 0.28977394104003906 +.elapsed time for k point: 0.5818662643432617 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -86181,11 +86187,11 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 3.568908214569092 +total elapsed time for run: 5.14295220375061 done -/tmp/meepFBAM2J/test_set_eigenvectors-0: 10.18s +/tmp/meepYM7cP9/test_set_eigenvectors-0: 25.28s -/tmp/meepFBAM2J/test_sq_rods-0 +/tmp/meepYM7cP9/test_sq_rods-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -86228,7 +86234,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0015861988067626953 +elapsed time for initialization: 0.0050928592681884766 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -86327,7 +86333,7 @@ iteration 46: trace = 5.62886416901306 (5.91397e-11% change) Finished solving for bands 2 to 8 after 46 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.561945, 0.780843, 0.780846, 0.924372, 1.00804, 1.00804, 1.09859 -elapsed time for k point: 0.1273210048675537 +elapsed time for k point: 0.31352710723876953 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -86606,7 +86612,7 @@ iteration 134: trace = 5.638515195759914 (7.1262e-11% change) Finished solving for bands 1 to 8 after 134 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897998, 0.56021, 0.767785, 0.782438, 0.912603, 1.00889, 1.00949, 1.11586 -elapsed time for k point: 0.5702738761901855 +elapsed time for k point: 1.366684913635254 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86665,7 +86671,7 @@ iteration 27: trace = 5.59517927181656 (4.68442e-11% change) Finished solving for bands 1 to 8 after 27 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178853, 0.553301, 0.732522, 0.786672, 0.890463, 1.01386, 1.02078, 1.11301 -elapsed time for k point: 0.2760140895843506 +elapsed time for k point: 0.2115647792816162 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86714,7 +86720,7 @@ iteration 22: trace = 5.577903304673051 (5.95367e-11% change) Finished solving for bands 1 to 8 after 22 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.266124, 0.534865, 0.689376, 0.79205, 0.872926, 1.0209, 1.04285, 1.10753 -elapsed time for k point: 0.10460400581359863 +elapsed time for k point: 0.1808643341064453 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86773,7 +86779,7 @@ iteration 27: trace = 5.594031416858376 (7.94656e-11% change) Finished solving for bands 1 to 8 after 27 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.349588, 0.49478, 0.658508, 0.796524, 0.862684, 1.02898, 1.07044, 1.10003 -elapsed time for k point: 0.09775233268737793 +elapsed time for k point: 0.21437835693359375 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86876,7 +86882,7 @@ iteration 48: trace = 5.637414337940067 (7.79403e-11% change) Finished solving for bands 1 to 8 after 48 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.413346, 0.444623, 0.648672, 0.798265, 0.859327, 1.03311, 1.0958, 1.09742 -elapsed time for k point: 0.1767258644104004 +elapsed time for k point: 0.38677525520324707 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -86947,7 +86953,7 @@ iteration 33: trace = 5.518941371312554 (7.71351e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.424298, 0.448983, 0.644549, 0.802551, 0.854853, 0.98984, 1.05831, 1.11679 -elapsed time for k point: 0.11842727661132812 +elapsed time for k point: 0.2742922306060791 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87006,7 +87012,7 @@ iteration 27: trace = 5.342524465514539 (5.98157e-11% change) Finished solving for bands 1 to 8 after 27 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.455354, 0.461161, 0.63323, 0.814782, 0.834251, 0.934558, 1.01274, 1.12367 -elapsed time for k point: 0.26100587844848633 +elapsed time for k point: 0.21395611763000488 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87057,7 +87063,7 @@ iteration 23: trace = 5.199556238067974 (9.55215e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.478427, 0.501912, 0.61745, 0.784489, 0.83371, 0.906541, 0.967734, 1.12636 -elapsed time for k point: 0.08313584327697754 +elapsed time for k point: 0.1868274211883545 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87109,7 +87115,7 @@ iteration 23: trace = 5.11008677019096 (3.55439e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.495605, 0.556867, 0.601739, 0.720584, 0.858432, 0.897772, 0.926611, 1.12762 -elapsed time for k point: 0.6743268966674805 +elapsed time for k point: 0.20958614349365234 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87159,7 +87165,7 @@ iteration 22: trace = 5.079827770073009 (8.13026e-11% change) Finished solving for bands 1 to 8 after 22 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.503606, 0.594344, 0.594357, 0.679389, 0.883665, 0.895782, 0.895787, 1.12801 -elapsed time for k point: 1.2006757259368896 +elapsed time for k point: 0.1933906078338623 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87200,7 +87206,7 @@ iteration 18: trace = 5.139784911490274 (2.67329e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.474671, 0.549917, 0.608032, 0.745035, 0.848355, 0.895854, 0.945891, 1.12708 -elapsed time for k point: 0.49736785888671875 +elapsed time for k point: 0.14445877075195312 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87245,7 +87251,7 @@ iteration 20: trace = 5.307924174329596 (7.08143e-11% change) Finished solving for bands 1 to 8 after 20 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.373254, 0.543225, 0.646251, 0.817389, 0.830457, 0.896516, 1.0176, 1.12198 -elapsed time for k point: 0.573063850402832 +elapsed time for k point: 0.16234731674194336 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87302,7 +87308,7 @@ iteration 26: trace = 5.515690777956149 (3.99993e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252369, 0.551073, 0.700804, 0.797552, 0.899586, 0.90339, 1.08791, 1.10099 -elapsed time for k point: 0.20827865600585938 +elapsed time for k point: 0.21699786186218262 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87377,7 +87383,7 @@ iteration 35: trace = 5.620307970788173 (8.51309e-11% change) Finished solving for bands 1 to 8 after 35 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.12694, 0.558854, 0.755651, 0.785047, 0.909884, 0.968813, 1.04814, 1.11332 -elapsed time for k point: 0.5760695934295654 +elapsed time for k point: 0.2976107597351074 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -87415,159 +87421,159 @@ linmin: converged after 6 iterations. iteration 16: trace = 5.648626313452138 (0.0829615% change) linmin: converged after 5 iterations. - iteration 17: trace = 5.643821363409049 (0.0851002% change) - linmin: converged after 5 iterations. - iteration 18: trace = 5.638869397659223 (0.0877799% change) + iteration 17: trace = 5.64382136340905 (0.0851002% change) linmin: converged after 5 iterations. - iteration 19: trace = 5.635889317550877 (0.0528629% change) - linmin: converged after 11 iterations. - iteration 20: trace = 5.633934894998681 (0.0346842% change) + iteration 18: trace = 5.638869397659225 (0.0877799% change) + linmin: converged after 6 iterations. + iteration 19: trace = 5.635889317550872 (0.0528629% change) + linmin: converged after 7 iterations. + iteration 20: trace = 5.633934894998956 (0.0346842% change) linmin: converged after 4 iterations. - iteration 21: trace = 5.632971468096789 (0.0171019% change) + iteration 21: trace = 5.632971468096913 (0.0171019% change) linmin: converged after 4 iterations. - iteration 22: trace = 5.63216107652609 (0.0143876% change) + iteration 22: trace = 5.632161076526172 (0.0143876% change) linmin: converged after 4 iterations. - iteration 23: trace = 5.631516240217442 (0.0114498% change) + iteration 23: trace = 5.631516240217539 (0.0114498% change) linmin: converged after 4 iterations. - iteration 24: trace = 5.630961940342996 (0.0098433% change) + iteration 24: trace = 5.630961940343088 (0.0098433% change) linmin: converged after 4 iterations. - iteration 25: trace = 5.630499098063058 (0.00821993% change) + iteration 25: trace = 5.630499098063129 (0.00821993% change) linmin: converged after 4 iterations. - iteration 26: trace = 5.630122619620746 (0.00668664% change) + iteration 26: trace = 5.63012261962082 (0.00668664% change) linmin: converged after 3 iterations. - iteration 27: trace = 5.629867621853688 (0.00452927% change) + iteration 27: trace = 5.629867621853739 (0.00452927% change) linmin: converged after 3 iterations. - iteration 28: trace = 5.629720051219722 (0.00262124% change) + iteration 28: trace = 5.629720051219762 (0.00262124% change) linmin: converged after 3 iterations. - iteration 29: trace = 5.629605777063844 (0.00202986% change) + iteration 29: trace = 5.629605777063893 (0.00202986% change) linmin: converged after 3 iterations. - iteration 30: trace = 5.629504361182864 (0.00180149% change) + iteration 30: trace = 5.629504361182908 (0.00180149% change) linmin: converged after 3 iterations. - iteration 31: trace = 5.629394147465816 (0.00195781% change) + iteration 31: trace = 5.629394147465852 (0.00195781% change) linmin: converged after 4 iterations. - iteration 32: trace = 5.629290226406005 (0.00184606% change) + iteration 32: trace = 5.629290226406036 (0.00184606% change) linmin: converged after 4 iterations. - iteration 33: trace = 5.629198024992199 (0.0016379% change) + iteration 33: trace = 5.629198024992228 (0.0016379% change) linmin: converged after 3 iterations. - iteration 34: trace = 5.629133733964276 (0.00114211% change) + iteration 34: trace = 5.629133733964292 (0.00114211% change) linmin: converged after 3 iterations. - iteration 35: trace = 5.62908622297124 (0.000844023% change) + iteration 35: trace = 5.629086222971256 (0.000844023% change) linmin: converged after 3 iterations. - iteration 36: trace = 5.629045867570187 (0.000716911% change) + iteration 36: trace = 5.629045867570204 (0.000716911% change) linmin: converged after 3 iterations. - iteration 37: trace = 5.629010408060253 (0.00062994% change) + iteration 37: trace = 5.629010408060275 (0.00062994% change) linmin: converged after 3 iterations. - iteration 38: trace = 5.62897900457245 (0.000557888% change) + iteration 38: trace = 5.62897900457247 (0.000557888% change) linmin: converged after 3 iterations. - iteration 39: trace = 5.628952468543664 (0.000471419% change) - linmin: converged after 3 iterations. - iteration 40: trace = 5.628932212763313 (0.000359851% change) - linmin: converged after 3 iterations. - iteration 41: trace = 5.628917703762905 (0.000257758% change) + iteration 39: trace = 5.62895246854367 (0.000471419% change) linmin: converged after 4 iterations. - iteration 42: trace = 5.628904770133663 (0.000229771% change) + iteration 40: trace = 5.628932212763319 (0.000359851% change) + linmin: converged after 3 iterations. + iteration 41: trace = 5.628917703762922 (0.000257758% change) linmin: converged after 4 iterations. - iteration 43: trace = 5.628894295239232 (0.000186091% change) + iteration 42: trace = 5.628904770133662 (0.000229771% change) linmin: converged after 4 iterations. - iteration 44: trace = 5.628885548977001 (0.000155382% change) + iteration 43: trace = 5.628894295239233 (0.000186091% change) linmin: converged after 4 iterations. - iteration 45: trace = 5.628880125204432 (9.63561e-05% change) + iteration 44: trace = 5.628885548977002 (0.000155382% change) linmin: converged after 4 iterations. - iteration 46: trace = 5.628876480396267 (6.47519e-05% change) + iteration 45: trace = 5.628880125204436 (9.63561e-05% change) linmin: converged after 5 iterations. - iteration 47: trace = 5.628873855273834 (4.66367e-05% change) + iteration 46: trace = 5.628876480396275 (6.47519e-05% change) linmin: converged after 4 iterations. - iteration 48: trace = 5.628871914588438 (3.44773e-05% change) + iteration 47: trace = 5.628873855273834 (4.66367e-05% change) linmin: converged after 5 iterations. - iteration 49: trace = 5.628870173455866 (3.09322e-05% change) + iteration 48: trace = 5.628871914588441 (3.44773e-05% change) linmin: converged after 5 iterations. - iteration 50: trace = 5.628868872043185 (2.31203e-05% change) - linmin: converged after 4 iterations. - iteration 51: trace = 5.628867792579706 (1.91773e-05% change) - linmin: converged after 4 iterations. - iteration 52: trace = 5.628867067350905 (1.28841e-05% change) - linmin: converged after 4 iterations. - iteration 53: trace = 5.628866472395086 (1.05697e-05% change) + iteration 49: trace = 5.62887017345587 (3.09322e-05% change) + linmin: converged after 6 iterations. + iteration 50: trace = 5.628868872043183 (2.31203e-05% change) + linmin: converged after 5 iterations. + iteration 51: trace = 5.628867792579709 (1.91773e-05% change) linmin: converged after 4 iterations. - iteration 54: trace = 5.628866038937664 (7.70062e-06% change) + iteration 52: trace = 5.628867067350911 (1.28841e-05% change) + linmin: converged after 6 iterations. + iteration 53: trace = 5.628866472395092 (1.05697e-05% change) + linmin: converged after 5 iterations. + iteration 54: trace = 5.628866038918492 (7.70096e-06% change) linmin: converged after 5 iterations. - iteration 55: trace = 5.628865733630174 (5.42396e-06% change) + iteration 55: trace = 5.628865733610263 (5.42397e-06% change) linmin: converged after 3 iterations. - iteration 56: trace = 5.628865472838854 (4.63311e-06% change) - linmin: converged after 6 iterations. - iteration 57: trace = 5.628865257055493 (3.83351e-06% change) + iteration 56: trace = 5.628865472822635 (4.63304e-06% change) linmin: converged after 2 iterations. - iteration 58: trace = 5.628865067339921 (3.37041e-06% change) - linmin: converged after 17 iterations. - iteration 59: trace = 5.628864923854199 (2.54911e-06% change) - linmin: converged after 4 iterations. - iteration 60: trace = 5.628864787382382 (2.4245e-06% change) - linmin: converged after 6 iterations. - iteration 61: trace = 5.628864676737184 (1.96568e-06% change) - linmin: converged after 12 iterations. - iteration 62: trace = 5.628864577624377 (1.7608e-06% change) + iteration 57: trace = 5.628865257040933 (3.83348e-06% change) linmin: converged after 2 iterations. - iteration 63: trace = 5.628864491677724 (1.52689e-06% change) + iteration 58: trace = 5.628865067339544 (3.37015e-06% change) linmin: converged after 3 iterations. - iteration 64: trace = 5.628864423563048 (1.2101e-06% change) + iteration 59: trace = 5.628864923855851 (2.54907e-06% change) linmin: converged after 3 iterations. - iteration 65: trace = 5.628864369043746 (9.68567e-07% change) + iteration 60: trace = 5.628864787380481 (2.42456e-06% change) linmin: converged after 3 iterations. - iteration 66: trace = 5.628864328356191 (7.22838e-07% change) - linmin: converged after 4 iterations. - iteration 67: trace = 5.62886429490853 (5.94217e-07% change) + iteration 61: trace = 5.628864676735699 (1.96567e-06% change) + linmin: converged after 7 iterations. + iteration 62: trace = 5.628864577622471 (1.7608e-06% change) + linmin: converged after 2 iterations. + iteration 63: trace = 5.628864491673314 (1.52694e-06% change) linmin: converged after 2 iterations. - iteration 68: trace = 5.628864268958717 (4.61013e-07% change) + iteration 64: trace = 5.628864423558427 (1.2101e-06% change) + linmin: converged after 2 iterations. + iteration 65: trace = 5.628864369039819 (9.68554e-07% change) + linmin: converged after 3 iterations. + iteration 66: trace = 5.628864328352566 (7.22832e-07% change) linmin: converged after 4 iterations. - iteration 69: trace = 5.628864245244371 (4.21299e-07% change) + iteration 67: trace = 5.628864294905815 (5.94201e-07% change) + linmin: converged after 2 iterations. + iteration 68: trace = 5.628864268956475 (4.61005e-07% change) + linmin: converged after 2 iterations. + iteration 69: trace = 5.628864245242415 (4.21294e-07% change) resetting CG direction... - linmin: converged after 3 iterations. - iteration 70: trace = 5.628864210816833 (6.11625e-07% change) + linmin: converged after 7 iterations. + iteration 70: trace = 5.628864210815122 (6.11621e-07% change) linmin: converged after 2 iterations. - iteration 71: trace = 5.62886418580456 (4.44357e-07% change) + iteration 71: trace = 5.628864185803895 (4.44339e-07% change) linmin: converged after 4 iterations. - iteration 72: trace = 5.628864176497276 (1.65349e-07% change) - linmin: converged after 4 iterations. - iteration 73: trace = 5.62886417232988 (7.40362e-08% change) - linmin: converged after 2 iterations. - iteration 74: trace = 5.628864170611609 (3.05261e-08% change) + iteration 72: trace = 5.628864176497 (1.65342e-07% change) linmin: converged after 3 iterations. - iteration 75: trace = 5.628864170125619 (8.63391e-09% change) + iteration 73: trace = 5.628864172329766 (7.40333e-08% change) + linmin: converged after 13 iterations. + iteration 74: trace = 5.628864170611541 (3.05252e-08% change) + linmin: converged after 2 iterations. + iteration 75: trace = 5.628864170125547 (8.63397e-09% change) + linmin: converged after 2 iterations. + iteration 76: trace = 5.628864169899412 (4.01741e-09% change) linmin: converged after 10 iterations. - iteration 76: trace = 5.628864169899462 (4.01781e-09% change) - linmin: converged after 18 iterations. - iteration 77: trace = 5.628864169746225 (2.72233e-09% change) + iteration 77: trace = 5.628864169746183 (2.72219e-09% change) + linmin: converged after 3 iterations. + iteration 78: trace = 5.62886416956559 (3.20834e-09% change) linmin: converged after 2 iterations. - iteration 78: trace = 5.628864169565629 (3.20839e-09% change) + iteration 79: trace = 5.628864169372521 (3.42999e-09% change) + linmin: converged after 12 iterations. + iteration 80: trace = 5.628864169215215 (2.79462e-09% change) + linmin: converged after 7 iterations. + iteration 81: trace = 5.628864169115518 (1.77118e-09% change) linmin: converged after 6 iterations. - iteration 79: trace = 5.628864169372546 (3.43023e-09% change) - linmin: converged after 18 iterations. - iteration 80: trace = 5.628864169215229 (2.79484e-09% change) - linmin: converged after 4 iterations. - iteration 81: trace = 5.628864169115528 (1.77124e-09% change) + iteration 82: trace = 5.628864169056966 (1.04021e-09% change) linmin: converged after 5 iterations. - iteration 82: trace = 5.628864169056972 (1.04028e-09% change) + iteration 83: trace = 5.628864169025804 (5.53606e-10% change) linmin: converged after 4 iterations. - iteration 83: trace = 5.628864169025802 (5.53748e-10% change) - linmin: converged after 7 iterations. - iteration 84: trace = 5.628864169015142 (1.89395e-10% change) - linmin: converged after 8 iterations. - iteration 85: trace = 5.628864169011921 (5.72147e-11% change) + iteration 84: trace = 5.628864169015136 (1.89522e-10% change) + linmin: converged after 6 iterations. + iteration 85: trace = 5.628864169011921 (5.712e-11% change) Finished solving for bands 2 to 8 after 85 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.561945, 0.780843, 0.780846, 0.924372, 1.00804, 1.00804, 1.09859 -elapsed time for k point: 0.2988450527191162 +elapsed time for k point: 0.5497608184814453 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.5036058015219023 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.44462291347067406 at Vector3<0.5, 0.0, 0.0> to 0.5943440245519601 at Vector3<0.5, 0.5, 0.0> -Band 3 range: 0.5943566394470328 at Vector3<0.5, 0.5, 0.0> to 0.7808428121911944 at Vector3<0.0, 0.0, 0.0> +Band 3 range: 0.5943566394470328 at Vector3<0.5, 0.5, 0.0> to 0.7808428121911954 at Vector3<0.0, 0.0, 0.0> Band 4 range: 0.6793887413076377 at Vector3<0.5, 0.5, 0.0> to 0.8173893719542894 at Vector3<0.3, 0.3, 0.0> -Band 5 range: 0.8304573822339196 at Vector3<0.3, 0.3, 0.0> to 0.9243716830585603 at Vector3<0.0, 0.0, 0.0> +Band 5 range: 0.8304573822339196 at Vector3<0.3, 0.3, 0.0> to 0.9243716830585584 at Vector3<0.0, 0.0, 0.0> Band 6 range: 0.8957817684117535 at Vector3<0.5, 0.5, 0.0> to 1.0331104139200427 at Vector3<0.5, 0.0, 0.0> Band 7 range: 0.89578687453308 at Vector3<0.5, 0.5, 0.0> to 1.0958021492221042 at Vector3<0.5, 0.0, 0.0> Band 8 range: 1.0974168095854093 at Vector3<0.5, 0.0, 0.0> to 1.1280127648119935 at Vector3<0.5, 0.5, 0.0> Gap from band 2 (0.5943440245519601) to band 3 (0.5943566394470328), 0.0021224679105015963% Gap from band 4 (0.8173893719542894) to band 5 (0.8304573822339196), 1.586071064729319% Gap from band 7 (1.0958021492221042) to band 8 (1.0974168095854093), 0.1472411458802152% -total elapsed time for run: 5.847047567367554 +total elapsed time for run: 5.131316184997559 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -87609,7 +87615,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0016753673553466797 +elapsed time for initialization: 0.004443168640136719 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -87686,7 +87692,7 @@ iteration 35: trace = 4.483798274693346 (8.41272e-11% change) Finished solving for bands 2 to 8 after 35 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.550336, 0.561338, 0.56134, 0.822948, 0.868842, 0.965325, 1.08938 -elapsed time for k point: 0.672706127166748 +elapsed time for k point: 0.21392083168029785 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87745,7 +87751,7 @@ iteration 27: trace = 4.398155533647458 (5.76144e-11% change) Finished solving for bands 1 to 8 after 27 iterations. tmfreqs:, 2, 0.1, 0, 0, 0.1, 0.0651416, 0.525004, 0.561885, 0.586307, 0.823536, 0.867346, 0.954632, 1.05688 -elapsed time for k point: 0.09885120391845703 +elapsed time for k point: 0.2118673324584961 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87776,7 +87782,7 @@ iteration 13: trace = 4.314465855715582 (1.70864e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 3, 0.2, 0, 0, 0.2, 0.127665, 0.49365, 0.563323, 0.617312, 0.822737, 0.86353, 0.924306, 1.03882 -elapsed time for k point: 0.04820537567138672 +elapsed time for k point: 0.10857152938842773 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87807,7 +87813,7 @@ iteration 13: trace = 4.256363888498331 (1.20194e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 4, 0.3, 0, 0, 0.3, 0.184047, 0.461592, 0.565122, 0.651397, 0.810839, 0.858984, 0.892949, 1.03589 -elapsed time for k point: 0.047902584075927734 +elapsed time for k point: 0.1136484146118164 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87838,7 +87844,7 @@ iteration 13: trace = 4.22609532442957 (1.06974e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 5, 0.4, 0, 0, 0.4, 0.227778, 0.433361, 0.566596, 0.689045, 0.778792, 0.855425, 0.879398, 1.03874 -elapsed time for k point: 0.04956531524658203 +elapsed time for k point: 0.10497212409973145 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87871,7 +87877,7 @@ iteration 14: trace = 4.217772179352384 (6.65012e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 6, 0.5, 0, 0, 0.5, 0.245809, 0.420657, 0.567163, 0.720092, 0.747203, 0.85409, 0.877012, 1.0408 -elapsed time for k point: 0.05408930778503418 +elapsed time for k point: 0.19805073738098145 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87898,7 +87904,7 @@ iteration 11: trace = 4.205423828027401 (3.81847e-11% change) Finished solving for bands 1 to 8 after 11 iterations. tmfreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.249299, 0.427308, 0.560221, 0.718025, 0.756122, 0.855013, 0.877106, 1.02917 -elapsed time for k point: 0.04261636734008789 +elapsed time for k point: 0.14238786697387695 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87927,7 +87933,7 @@ iteration 12: trace = 4.182592281022643 (3.10033e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.258693, 0.445541, 0.543385, 0.711698, 0.77935, 0.858136, 0.877357, 1.00092 -elapsed time for k point: 0.045035600662231445 +elapsed time for k point: 0.0934288501739502 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87956,7 +87962,7 @@ iteration 12: trace = 4.167811239279436 (1.56845e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.270963, 0.470322, 0.524053, 0.701396, 0.810963, 0.864394, 0.877683, 0.965108 -elapsed time for k point: 0.04443931579589844 +elapsed time for k point: 0.18250298500061035 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87989,7 +87995,7 @@ iteration 14: trace = 4.169023318668046 (1.88116e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.281614, 0.493207, 0.508823, 0.689961, 0.846785, 0.874595, 0.878068, 0.926581 -elapsed time for k point: 0.0513453483581543 +elapsed time for k point: 0.20145583152770996 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -88024,7 +88030,7 @@ iteration 15: trace = 4.178672965088609 (1.76204e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.285906, 0.502981, 0.502983, 0.684476, 0.874359, 0.883317, 0.883317, 0.892993 -elapsed time for k point: 0.05531167984008789 +elapsed time for k point: 0.1330564022064209 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -88063,7 +88069,7 @@ iteration 17: trace = 4.141012578035558 (3.4682e-11% change) Finished solving for bands 1 to 8 after 17 iterations. tmfreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.276089, 0.491352, 0.508683, 0.69258, 0.839723, 0.856431, 0.907219, 0.907347 -elapsed time for k point: 0.13698053359985352 +elapsed time for k point: 0.13511109352111816 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -88092,7 +88098,7 @@ iteration 12: trace = 4.141330405700032 (2.93605e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.240239, 0.47923, 0.523499, 0.685362, 0.829266, 0.840451, 0.910791, 0.941595 -elapsed time for k point: 0.047028541564941406 +elapsed time for k point: 0.1202390193939209 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -88121,7 +88127,7 @@ iteration 12: trace = 4.213521375941403 (1.82335e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.17524, 0.488533, 0.541561, 0.64751, 0.83002, 0.850443, 0.922657, 0.983925 -elapsed time for k point: 0.12241220474243164 +elapsed time for k point: 0.10216426849365234 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -88152,7 +88158,7 @@ iteration 13: trace = 4.345426086018987 (7.15379e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.0915259, 0.516393, 0.555924, 0.601211, 0.824561, 0.86529, 0.948412, 1.03526 -elapsed time for k point: 0.11492085456848145 +elapsed time for k point: 0.11397528648376465 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -88285,7 +88291,7 @@ iteration 59: trace = 4.4837980241564 (6.18425e-11% change) Finished solving for bands 2 to 8 after 59 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.550336, 0.561338, 0.56134, 0.822948, 0.868842, 0.965325, 1.08938 -.elapsed time for k point: 0.430591344833374 +.elapsed time for k point: 0.4030263423919678 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.28590577911965465 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.42065733839975067 at Vector3<0.5, 0.0, 0.0> to 0.5503360754831275 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.502983097836598 at Vector3<0.5, 0.5, 0.0> to 0.5671632878128122 at Vector3<0.5, 0.0, 0.0> @@ -88296,11 +88302,11 @@ Band 8 range: 0.8929933495598105 at Vector3<0.5, 0.5, 0.0> to 1.0893776820093328 at Vector3<0.0, 0.0, 0.0> Gap from band 1 (0.28590577911965465) to band 2 (0.42065733839975067), 38.1428228954776% Gap from band 4 (0.720091820456399) to band 5 (0.7472029910480827), 3.695395142014508% -total elapsed time for run: 2.065129280090332 +total elapsed time for run: 2.585867166519165 done -/tmp/meepFBAM2J/test_sq_rods-0: 7.91s +/tmp/meepYM7cP9/test_sq_rods-0: 7.72s -/tmp/meepFBAM2J/test_strip-0 +/tmp/meepYM7cP9/test_strip-0 ======================== Initializing eigensolver data Computing 4 bands with 1e-12 tolerance @@ -88342,7 +88348,7 @@ Vector3<2.42, 0.0, 0.0> Vector3<2.71, 0.0, 0.0> Vector3<3.0, 0.0, 0.0> -elapsed time for initialization: 0.004653215408325195 +elapsed time for initialization: 0.01024317741394043 solve_kpoint (0.1,0,0): freqs:, k index, k1, k2, k3, kmag/2pi, band 1, band 2, band 3, band 4 Solving for bands 1 to 4... @@ -88431,7 +88437,7 @@ iteration 41: trace = 0.2686493130629787 (6.31463e-11% change) Finished solving for bands 1 to 4 after 41 iterations. freqs:, 1, 0.1, 0, 0, 0.1, 0.0807582, 0.0855765, 0.3147, 0.394675 -elapsed time for k point: 0.7212982177734375 +elapsed time for k point: 0.7670292854309082 zparity:, 1, 0.9918457643228179, -0.9993165778921195, 0.9263952713814154, 0.7342879854782446 yparity:, 1, -0.9999999941669406, 0.9999999948774738, 0.9999993171394717, -0.999990344073027 solve_kpoint (0.39,0,0): @@ -88498,7 +88504,7 @@ iteration 30: trace = 0.6068839394817219 (4.76005e-11% change) Finished solving for bands 1 to 4 after 30 iterations. freqs:, 2, 0.39, 0, 0, 0.39, 0.305867, 0.318873, 0.435494, 0.471163 -elapsed time for k point: 0.2156062126159668 +elapsed time for k point: 0.6967775821685791 zparity:, 2, 0.8497976290471405, -0.8562083115818881, 0.6135047144631055, 0.704049364345392 yparity:, 2, -0.9999999782411441, 0.9999997901628067, 1.0000058683415471, -0.9999353452681622 solve_kpoint (0.68,0,0): @@ -88571,7 +88577,7 @@ iteration 33: trace = 1.207704486916822 (5.62602e-11% change) Finished solving for bands 1 to 4 after 33 iterations. freqs:, 3, 0.68, 0, 0, 0.68, 0.506676, 0.511416, 0.580115, 0.594058 -elapsed time for k point: 0.6041355133056641 +elapsed time for k point: 0.7844521999359131 zparity:, 3, 0.6430471097763378, -0.5132970564866739, 0.749333227900428, -0.5174581393558557 yparity:, 3, -1.0000092437102697, 0.9999867307863303, -0.9999773484878274, 0.999973952733607 solve_kpoint (0.97,0,0): @@ -88634,7 +88640,7 @@ iteration 28: trace = 1.883192742813693 (5.87421e-11% change) Finished solving for bands 1 to 4 after 28 iterations. freqs:, 4, 0.97, 0, 0, 0.97, 0.629793, 0.64279, 0.724022, 0.741057 -elapsed time for k point: 0.3038296699523926 +elapsed time for k point: 0.6147840023040771 zparity:, 4, 0.9505599456722603, -0.7953782494253178, 0.29095932960240484, -0.2599400191575976 yparity:, 4, -0.9999756485608305, 0.9999734198097727, -0.9999951573073894, 1.0000024021439267 solve_kpoint (1.26,0,0): @@ -88747,7 +88753,7 @@ iteration 53: trace = 2.604105949809355 (7.30057e-11% change) Finished solving for bands 1 to 4 after 53 iterations. freqs:, 5, 1.26, 0, 0, 1.26, 0.691833, 0.716391, 0.880207, 0.915146 -elapsed time for k point: 0.3791208267211914 +elapsed time for k point: 2.3251848220825195 zparity:, 5, 0.989433203648185, -0.941034559794807, -0.9057097520615617, 0.12590511638581192 yparity:, 5, -0.9999341958047732, 0.9999920496324087, -0.9999957145769162, 1.000021444719625 solve_kpoint (1.55,0,0): @@ -88812,7 +88818,7 @@ iteration 29: trace = 3.170970083323875 (9.73196e-11% change) Finished solving for bands 1 to 4 after 29 iterations. freqs:, 6, 1.55, 0, 0, 1.55, 0.750543, 0.778256, 0.948183, 1.0502 -elapsed time for k point: 0.2384049892425537 +elapsed time for k point: 0.6946964263916016 zparity:, 6, 0.9953267395054749, -0.9730766670048566, -0.9862479112199617, 0.7878496622990012 yparity:, 6, -0.9999079119736324, 0.9999964725104156, -1.0000003774905901, 1.0001762821171216 solve_kpoint (1.84,0,0): @@ -88885,7 +88891,7 @@ iteration 32: trace = 3.666115155387478 (3.66792e-11% change) Finished solving for bands 1 to 4 after 32 iterations. freqs:, 7, 1.84, 0, 0, 1.84, 0.811564, 0.839559, 1.01283, 1.12995 -elapsed time for k point: 0.3878800868988037 +elapsed time for k point: 0.8725800514221191 zparity:, 7, 0.9973241081198855, -0.9843536270515871, -0.9920656947486447, 0.9432892229032792 yparity:, 7, -0.9998843493066418, 0.9999987176028815, -1.000004228955011, 1.0002512950943228 solve_kpoint (2.13,0,0): @@ -88990,258 +88996,276 @@ linmin: converged after 16 iterations. iteration 48: trace = 4.163145643304694 (1.80198e-05% change) linmin: converged after 5 iterations. - switching to approximate line minimization (decrease time by 79.5112%) iteration 49: trace = 4.163144891337117 (1.80625e-05% change) - iteration 50: trace = 4.163144137514863 (1.8107e-05% change) - iteration 51: trace = 4.163143381941426 (1.81491e-05% change) - iteration 52: trace = 4.163142623825554 (1.82102e-05% change) - iteration 53: trace = 4.163141863091526 (1.82731e-05% change) - iteration 54: trace = 4.163141099662234 (1.83378e-05% change) - iteration 55: trace = 4.163140333459408 (1.84044e-05% change) - iteration 56: trace = 4.163139564403941 (1.8473e-05% change) - iteration 57: trace = 4.163138792415885 (1.85434e-05% change) - iteration 58: trace = 4.163138017414674 (1.86158e-05% change) - iteration 59: trace = 4.163137239319036 (1.86901e-05% change) - iteration 60: trace = 4.163136458047249 (1.87664e-05% change) - iteration 61: trace = 4.16313567351715 (1.88447e-05% change) - iteration 62: trace = 4.163134885646228 (1.89249e-05% change) - iteration 63: trace = 4.163134094351706 (1.90072e-05% change) - iteration 64: trace = 4.163133299550624 (1.90914e-05% change) - iteration 65: trace = 4.163132501159859 (1.91776e-05% change) - iteration 66: trace = 4.16313169909625 (1.92659e-05% change) - iteration 67: trace = 4.163130893276701 (1.93561e-05% change) - iteration 68: trace = 4.163130083618064 (1.94483e-05% change) - iteration 69: trace = 4.163129270037484 (1.95425e-05% change) - resetting CG direction... - switching back to exact line minimization - large trace change predicted (0.200612%) + linmin: converged after 7 iterations. + iteration 50: trace = 4.163144137514846 (1.8107e-05% change) + linmin: converged after 5 iterations. + iteration 51: trace = 4.163143381759674 (1.81535e-05% change) + linmin: converged after 8 iterations. + iteration 52: trace = 4.163142623991929 (1.82018e-05% change) + linmin: converged after 9 iterations. + iteration 53: trace = 4.163141864130939 (1.82521e-05% change) + linmin: converged after 5 iterations. + iteration 54: trace = 4.163141102094985 (1.83043e-05% change) + linmin: converged after 11 iterations. + iteration 55: trace = 4.163140337801628 (1.83586e-05% change) + linmin: converged after 11 iterations. + iteration 56: trace = 4.163139571167647 (1.84148e-05% change) + linmin: converged after 12 iterations. + iteration 57: trace = 4.163138802109344 (1.8473e-05% change) + linmin: converged after 9 iterations. + iteration 58: trace = 4.163138030542482 (1.85333e-05% change) + linmin: converged after 6 iterations. + iteration 59: trace = 4.16313725638252 (1.85956e-05% change) + linmin: converged after 17 iterations. + iteration 60: trace = 4.163136479544573 (1.86599e-05% change) + linmin: converged after 4 iterations. + iteration 61: trace = 4.163135699943616 (1.87263e-05% change) + linmin: converged after 10 iterations. + iteration 62: trace = 4.163134917494516 (1.87947e-05% change) + linmin: converged after 10 iterations. + iteration 63: trace = 4.163134132112027 (1.88652e-05% change) + linmin: converged after 8 iterations. + iteration 64: trace = 4.163133343710971 (1.89377e-05% change) + linmin: converged after 7 iterations. + iteration 65: trace = 4.163132552206249 (1.90122e-05% change) linmin: converged after 3 iterations. - iteration 70: trace = 4.154754658417025 (0.201364% change) + iteration 66: trace = 4.16313175751296 (1.90888e-05% change) + linmin: converged after 6 iterations. + iteration 67: trace = 4.163130959546328 (1.91675e-05% change) + linmin: converged after 5 iterations. + iteration 68: trace = 4.163130158221916 (1.92481e-05% change) linmin: converged after 4 iterations. - iteration 71: trace = 4.151731269604584 (0.0727959% change) + iteration 69: trace = 4.163129353455564 (1.93308e-05% change) + resetting CG direction... + large trace change predicted (0.200481%) linmin: converged after 4 iterations. - iteration 72: trace = 4.150328240387421 (0.0337995% change) - linmin: converged after 3 iterations. - iteration 73: trace = 4.14956486373791 (0.0183949% change) + iteration 70: trace = 4.154754245510407 (0.201376% change) linmin: converged after 4 iterations. - iteration 74: trace = 4.149045718210945 (0.0125116% change) - linmin: converged after 5 iterations. - iteration 75: trace = 4.148541212773002 (0.0121603% change) - linmin: converged after 3 iterations. - iteration 76: trace = 4.147913444774686 (0.0151334% change) + iteration 71: trace = 4.15173076788249 (0.072798% change) linmin: converged after 4 iterations. - iteration 77: trace = 4.146963677401492 (0.0229001% change) + iteration 72: trace = 4.150327717100708 (0.0338001% change) + linmin: converged after 3 iterations. + iteration 73: trace = 4.149564335379193 (0.018395% change) + linmin: converged after 5 iterations. + iteration 74: trace = 4.149045201641229 (0.0125113% change) + linmin: converged after 7 iterations. + iteration 75: trace = 4.148540725452632 (0.0121596% change) linmin: converged after 4 iterations. - iteration 78: trace = 4.14541984175998 (0.037235% change) + iteration 76: trace = 4.147913016108395 (0.015132% change) + linmin: converged after 5 iterations. + iteration 77: trace = 4.146963344459174 (0.0228978% change) + linmin: converged after 5 iterations. + iteration 78: trace = 4.145419666151612 (0.0372312% change) linmin: converged after 5 iterations. - iteration 79: trace = 4.143768480251383 (0.0398437% change) + iteration 79: trace = 4.143768429829017 (0.0398407% change) linmin: converged after 4 iterations. - iteration 80: trace = 4.142813635908667 (0.0230456% change) - linmin: converged after 3 iterations. - iteration 81: trace = 4.142427722036522 (0.00931569% change) + iteration 80: trace = 4.14281362387139 (0.0230446% change) + linmin: converged after 4 iterations. + iteration 81: trace = 4.142427720615804 (0.00931544% change) linmin: converged after 3 iterations. - iteration 82: trace = 4.142309329185445 (0.0028581% change) + iteration 82: trace = 4.142309327545611 (0.0028581% change) linmin: converged after 3 iterations. - iteration 83: trace = 4.142270293234598 (0.000942376% change) + iteration 83: trace = 4.142270291880828 (0.000942369% change) linmin: converged after 3 iterations. - iteration 84: trace = 4.142259229660712 (0.00026709% change) - linmin: converged after 4 iterations. - iteration 85: trace = 4.142254099857186 (0.000123841% change) + iteration 84: trace = 4.142259228294336 (0.00026709% change) linmin: converged after 4 iterations. - iteration 86: trace = 4.14225182676353 (5.48758e-05% change) + iteration 85: trace = 4.142254098503172 (0.00012384% change) linmin: converged after 4 iterations. - iteration 87: trace = 4.142250855730689 (2.34422e-05% change) - linmin: converged after 2 iterations. - iteration 88: trace = 4.142250459356503 (9.56905e-06% change) + iteration 86: trace = 4.14225182546923 (5.48743e-05% change) linmin: converged after 5 iterations. - iteration 89: trace = 4.142250017004796 (1.0679e-05% change) - linmin: converged after 6 iterations. - iteration 90: trace = 4.142249200470664 (1.97123e-05% change) + iteration 87: trace = 4.142250854513584 (2.34403e-05% change) + linmin: converged after 2 iterations. + iteration 88: trace = 4.14225045821334 (9.56727e-06% change) linmin: converged after 5 iterations. - iteration 91: trace = 4.142248059937437 (2.75342e-05% change) + iteration 89: trace = 4.142250015988236 (1.0676e-05% change) + linmin: converged after 4 iterations. + iteration 90: trace = 4.142249199717005 (1.9706e-05% change) linmin: converged after 5 iterations. - iteration 92: trace = 4.142246315297768 (4.21182e-05% change) + iteration 91: trace = 4.142248059500087 (2.75265e-05% change) + linmin: converged after 6 iterations. + iteration 92: trace = 4.142246315184003 (4.21104e-05% change) linmin: converged after 5 iterations. - iteration 93: trace = 4.142245417605519 (2.16716e-05% change) - linmin: converged after 3 iterations. - iteration 94: trace = 4.142245181167817 (5.70796e-06% change) + iteration 93: trace = 4.142245417573851 (2.16696e-05% change) + linmin: converged after 4 iterations. + iteration 94: trace = 4.142245181152836 (5.70756e-06% change) + linmin: converged after 7 iterations. + iteration 95: trace = 4.142245107963932 (1.76689e-06% change) linmin: converged after 2 iterations. - iteration 95: trace = 4.142245107972046 (1.76706e-06% change) + iteration 96: trace = 4.142245088102365 (4.79488e-07% change) linmin: converged after 2 iterations. - iteration 96: trace = 4.142245088107263 (4.79566e-07% change) + iteration 97: trace = 4.142245076893739 (2.70593e-07% change) linmin: converged after 2 iterations. - iteration 97: trace = 4.1422450768963 (2.70649e-07% change) + iteration 98: trace = 4.142245071669429 (1.26123e-07% change) + linmin: converged after 18 iterations. + iteration 99: trace = 4.14224506975574 (4.61993e-08% change) linmin: converged after 2 iterations. - iteration 98: trace = 4.142245071671102 (1.26144e-07% change) - linmin: converged after 4 iterations. - iteration 99: trace = 4.142245069757145 (4.62058e-08% change) + iteration 100: trace = 4.142245069000498 (1.82327e-08% change) linmin: converged after 2 iterations. - iteration 100: trace = 4.142245069001788 (1.82354e-08% change) + iteration 101: trace = 4.142245068687292 (7.56125e-09% change) linmin: converged after 2 iterations. - iteration 101: trace = 4.142245068688526 (7.56262e-09% change) + iteration 102: trace = 4.142245068426465 (6.29675e-09% change) linmin: converged after 2 iterations. - iteration 102: trace = 4.1422450684276 (6.29913e-09% change) - linmin: converged after 3 iterations. - iteration 103: trace = 4.142245068026302 (9.68795e-09% change) + iteration 103: trace = 4.142245068025394 (9.68246e-09% change) linmin: converged after 2 iterations. - iteration 104: trace = 4.142245067242191 (1.89296e-08% change) + iteration 104: trace = 4.142245067241641 (1.8921e-08% change) linmin: converged after 2 iterations. - iteration 105: trace = 4.142245066287717 (2.30424e-08% change) - linmin: converged after 19 iterations. - iteration 106: trace = 4.142245065572606 (1.72639e-08% change) + iteration 105: trace = 4.142245066287526 (2.30338e-08% change) linmin: converged after 2 iterations. - iteration 107: trace = 4.14224506525974 (7.55306e-09% change) + iteration 106: trace = 4.142245065572538 (1.72609e-08% change) linmin: converged after 2 iterations. - iteration 108: trace = 4.142245065162634 (2.34427e-09% change) + iteration 107: trace = 4.142245065259723 (7.55184e-09% change) linmin: converged after 4 iterations. - iteration 109: trace = 4.142245065142538 (4.85167e-10% change) + iteration 108: trace = 4.142245065162617 (2.34427e-09% change) linmin: converged after 2 iterations. - iteration 110: trace = 4.142245065136626 (1.42718e-10% change) + iteration 109: trace = 4.142245065142509 (4.85446e-10% change) linmin: converged after 3 iterations. - iteration 111: trace = 4.142245065134211 (5.83007e-11% change) + iteration 110: trace = 4.142245065136625 (1.42053e-10% change) + linmin: converged after 3 iterations. + iteration 111: trace = 4.142245065134212 (5.82578e-11% change) Finished solving for bands 1 to 4 after 111 iterations. freqs:, 8, 2.13, 0, 0, 2.13, 0.875475, 0.902606, 1.07764, 1.18313 -elapsed time for k point: 1.0437777042388916 -zparity:, 8, 0.9982486290502234, -0.9895791223067464, -0.9942480254111825, -0.9858374395420105 -yparity:, 8, -0.9998633636229571, 1.0000002772664356, -1.00000949461967, -0.9998446078239382 +elapsed time for k point: 3.398040533065796 +zparity:, 8, 0.9982486290504695, -0.9895791222995164, -0.994248025412605, -0.9858374395349168 +yparity:, 8, -0.9998633635883192, 1.0000002772667547, -1.0000094946113083, -0.999844607741168 solve_kpoint (2.42,0,0): Solving for bands 1 to 4... linmin: converged after 5 iterations. - iteration 1: trace = 4.665766465874785 (0.565815% change) + iteration 1: trace = 4.66576646587618 (0.565815% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.659489395826571 (0.134625% change) + iteration 2: trace = 4.659489395826913 (0.134625% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.658891363438777 (0.0128355% change) + iteration 3: trace = 4.65889136343898 (0.0128355% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.658710963539824 (0.00387224% change) + iteration 4: trace = 4.658710963539905 (0.00387224% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.658687038855414 (0.000513549% change) + iteration 5: trace = 4.658687038855449 (0.000513549% change) linmin: converged after 5 iterations. - iteration 6: trace = 4.658683256679787 (8.11855e-05% change) + iteration 6: trace = 4.658683256679821 (8.11855e-05% change) linmin: converged after 2 iterations. - iteration 7: trace = 4.658682393128439 (1.85364e-05% change) + iteration 7: trace = 4.658682393128453 (1.85364e-05% change) linmin: converged after 2 iterations. - iteration 8: trace = 4.658682225170738 (3.60526e-06% change) - linmin: converged after 3 iterations. - iteration 9: trace = 4.658682176904258 (1.03605e-06% change) - linmin: converged after 4 iterations. - iteration 10: trace = 4.658682160894769 (3.43648e-07% change) - linmin: converged after 3 iterations. - iteration 11: trace = 4.658682157650999 (6.96285e-08% change) + iteration 8: trace = 4.658682225170777 (3.60526e-06% change) + linmin: converged after 9 iterations. + iteration 9: trace = 4.658682176904296 (1.03605e-06% change) + linmin: converged after 25 iterations. + iteration 10: trace = 4.658682160894794 (3.43649e-07% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.658682156823346 (1.77658e-08% change) + iteration 11: trace = 4.658682157651022 (6.96285e-08% change) + linmin: converged after 17 iterations. + iteration 12: trace = 4.658682156823374 (1.77657e-08% change) linmin: converged after 2 iterations. - iteration 13: trace = 4.65868215662481 (4.26164e-09% change) - linmin: converged after 3 iterations. - iteration 14: trace = 4.658682156534671 (1.93485e-09% change) + iteration 13: trace = 4.658682156624822 (4.26196e-09% change) linmin: converged after 2 iterations. - iteration 15: trace = 4.658682156472839 (1.32725e-09% change) - linmin: converged after 3 iterations. - iteration 16: trace = 4.658682156406841 (1.41666e-09% change) - linmin: converged after 11 iterations. - iteration 17: trace = 4.658682156300639 (2.27966e-09% change) + iteration 14: trace = 4.658682156534677 (1.93498e-09% change) linmin: converged after 2 iterations. - iteration 18: trace = 4.658682156170642 (2.79041e-09% change) - linmin: converged after 4 iterations. - iteration 19: trace = 4.658682156060237 (2.3699e-09% change) - linmin: converged after 6 iterations. - iteration 20: trace = 4.658682156016944 (9.29286e-10% change) + iteration 15: trace = 4.65868215647283 (1.32757e-09% change) + linmin: converged after 2 iterations. + iteration 16: trace = 4.658682156406849 (1.4163e-09% change) + linmin: converged after 12 iterations. + iteration 17: trace = 4.658682156300642 (2.27978e-09% change) + linmin: converged after 3 iterations. + iteration 18: trace = 4.658682156170636 (2.7906e-09% change) linmin: converged after 2 iterations. - iteration 21: trace = 4.658682156004982 (2.56768e-10% change) + iteration 19: trace = 4.65868215606024 (2.36969e-09% change) + linmin: converged after 9 iterations. + iteration 20: trace = 4.658682156016951 (9.2921e-10% change) linmin: converged after 7 iterations. - iteration 22: trace = 4.658682156001957 (6.49354e-11% change) + iteration 21: trace = 4.658682156004993 (2.56691e-10% change) + linmin: converged after 9 iterations. + iteration 22: trace = 4.658682156001969 (6.48973e-11% change) Finished solving for bands 1 to 4 after 22 iterations. freqs:, 9, 2.42, 0, 0, 2.42, 0.942027, 0.967822, 1.14317, 1.23602 -elapsed time for k point: 0.12503480911254883 -zparity:, 9, 0.9987530861905011, -0.9924225574132043, -0.9954159207906835, -0.9908510257229064 -yparity:, 9, -0.9998459146893178, 1.0000015100368072, -1.0000160082783154, -0.99984096711267 +elapsed time for k point: 1.154212474822998 +zparity:, 9, 0.9987530861904907, -0.992422557413354, -0.9954159207907912, -0.9908510257241977 +yparity:, 9, -0.9998459146893185, 1.000001510036809, -1.0000160082783394, -0.999840967114548 solve_kpoint (2.71,0,0): Solving for bands 1 to 4... linmin: converged after 4 iterations. - iteration 1: trace = 5.231306463684273 (0.398399% change) + iteration 1: trace = 5.231306463684409 (0.398399% change) linmin: converged after 4 iterations. - iteration 2: trace = 5.226476483996151 (0.092371% change) + iteration 2: trace = 5.22647648399617 (0.092371% change) linmin: converged after 4 iterations. - iteration 3: trace = 5.225996832030682 (0.00917777% change) + iteration 3: trace = 5.22599683203071 (0.00917777% change) linmin: converged after 4 iterations. - iteration 4: trace = 5.225846177241142 (0.00288284% change) + iteration 4: trace = 5.225846177241165 (0.00288284% change) linmin: converged after 4 iterations. - iteration 5: trace = 5.225825962252774 (0.000386828% change) + iteration 5: trace = 5.225825962252779 (0.000386828% change) linmin: converged after 4 iterations. - iteration 6: trace = 5.225822836954247 (5.98049e-05% change) + iteration 6: trace = 5.225822836954253 (5.98049e-05% change) linmin: converged after 2 iterations. - iteration 7: trace = 5.22582213202447 (1.34894e-05% change) + iteration 7: trace = 5.225822132024463 (1.34894e-05% change) linmin: converged after 2 iterations. - iteration 8: trace = 5.225821997941997 (2.56577e-06% change) + iteration 8: trace = 5.225821997941996 (2.56577e-06% change) linmin: converged after 2 iterations. - iteration 9: trace = 5.225821960503548 (7.16413e-07% change) - linmin: converged after 6 iterations. - iteration 10: trace = 5.225821946532255 (2.67351e-07% change) - linmin: converged after 4 iterations. - iteration 11: trace = 5.225821943078978 (6.6081e-08% change) + iteration 9: trace = 5.225821960503557 (7.16412e-07% change) + linmin: converged after 3 iterations. + iteration 10: trace = 5.225821946532268 (2.67351e-07% change) + linmin: converged after 3 iterations. + iteration 11: trace = 5.225821943078974 (6.60813e-08% change) linmin: converged after 2 iterations. - iteration 12: trace = 5.22582194212544 (1.82467e-08% change) + iteration 12: trace = 5.225821942125431 (1.82468e-08% change) linmin: converged after 3 iterations. - iteration 13: trace = 5.225821941909174 (4.1384e-09% change) - linmin: converged after 4 iterations. - iteration 14: trace = 5.225821941839992 (1.32387e-09% change) + iteration 13: trace = 5.225821941909173 (4.13826e-09% change) linmin: converged after 4 iterations. - iteration 15: trace = 5.225821941820718 (3.68812e-10% change) - linmin: converged after 9 iterations. - iteration 16: trace = 5.225821941816024 (8.98236e-11% change) + iteration 14: trace = 5.22582194183999 (1.32387e-09% change) + linmin: converged after 3 iterations. + iteration 15: trace = 5.22582194182071 (3.68931e-10% change) + linmin: converged after 7 iterations. + iteration 16: trace = 5.225821941816028 (8.96027e-11% change) Finished solving for bands 1 to 4 after 16 iterations. freqs:, 10, 2.71, 0, 0, 2.71, 1.01083, 1.03512, 1.20959, 1.29208 -elapsed time for k point: 0.13878321647644043 -zparity:, 10, 0.9990584518844128, -0.9941385054596761, -0.9961444762112307, -0.9934909746544959 -yparity:, 10, -0.9998332718977193, 1.0000025246212403, -1.000023092333591, -0.9998348121388908 +elapsed time for k point: 0.41605424880981445 +zparity:, 10, 0.9990584518844122, -0.994138505459672, -0.9961444762112268, -0.9934909746544547 +yparity:, 10, -0.9998332718977178, 1.0000025246212318, -1.0000230923335942, -0.999834812138767 solve_kpoint (3,0,0): Solving for bands 1 to 4... linmin: converged after 4 iterations. - iteration 1: trace = 5.849410752654954 (0.287035% change) + iteration 1: trace = 5.849410752654945 (0.287035% change) linmin: converged after 4 iterations. - iteration 2: trace = 5.845548946596228 (0.0660422% change) + iteration 2: trace = 5.845548946596236 (0.0660422% change) linmin: converged after 4 iterations. - iteration 3: trace = 5.845128893013054 (0.00718613% change) + iteration 3: trace = 5.845128893013058 (0.00718613% change) linmin: converged after 4 iterations. - iteration 4: trace = 5.844992170146362 (0.00233912% change) + iteration 4: trace = 5.844992170146363 (0.00233912% change) linmin: converged after 4 iterations. - iteration 5: trace = 5.84497398445039 (0.000311133% change) + iteration 5: trace = 5.844973984450399 (0.000311133% change) linmin: converged after 2 iterations. - iteration 6: trace = 5.844971151658918 (4.84654e-05% change) + iteration 6: trace = 5.84497115165891 (4.84654e-05% change) linmin: converged after 2 iterations. - iteration 7: trace = 5.844970494856538 (1.12371e-05% change) + iteration 7: trace = 5.844970494856531 (1.12371e-05% change) linmin: converged after 2 iterations. - iteration 8: trace = 5.844970368036916 (2.16972e-06% change) + iteration 8: trace = 5.844970368036914 (2.16972e-06% change) linmin: converged after 2 iterations. - iteration 9: trace = 5.844970331184177 (6.30503e-07% change) + iteration 9: trace = 5.844970331184173 (6.30503e-07% change) linmin: converged after 3 iterations. - iteration 10: trace = 5.844970316460047 (2.51911e-07% change) + iteration 10: trace = 5.844970316460044 (2.51911e-07% change) linmin: converged after 2 iterations. - iteration 11: trace = 5.844970312633015 (6.54757e-08% change) + iteration 11: trace = 5.844970312633015 (6.54756e-08% change) linmin: converged after 2 iterations. - iteration 12: trace = 5.844970311596865 (1.77272e-08% change) - linmin: converged after 4 iterations. - iteration 13: trace = 5.844970311355162 (4.13522e-09% change) - linmin: converged after 2 iterations. - iteration 14: trace = 5.844970311278128 (1.31796e-09% change) + iteration 12: trace = 5.844970311596864 (1.77272e-08% change) linmin: converged after 3 iterations. - iteration 15: trace = 5.844970311258019 (3.44028e-10% change) + iteration 13: trace = 5.844970311355159 (4.13527e-09% change) + linmin: converged after 2 iterations. + iteration 14: trace = 5.844970311278132 (1.31782e-09% change) linmin: converged after 3 iterations. - iteration 16: trace = 5.844970311253997 (6.88209e-11% change) + iteration 15: trace = 5.84497031125801 (3.44256e-10% change) + linmin: converged after 4 iterations. + iteration 16: trace = 5.844970311254003 (6.85626e-11% change) Finished solving for bands 1 to 4 after 16 iterations. freqs:, 11, 3, 0, 0, 3, 1.0815, 1.10429, 1.27693, 1.35105 -Felapsed time for k point: 0.19103789329528809 -zparity:, 11, 0.9992573509363801, -0.9952507980579969, -0.9966396089669386, -0.9950905165813094 -yparity:, 11, -0.9998264814151204, 1.0000033584035082, -1.0000301573652741, -0.9998331550674879 -Band 1 range: 0.080758205340476 at Vector3<0.1, 0.0, 0.0> to 1.0814996932106422 at Vector3<3.0, 0.0, 0.0> -Band 2 range: 0.08557653550125252 at Vector3<0.1, 0.0, 0.0> to 1.1042853097904508 at Vector3<3.0, 0.0, 0.0> +Felapsed time for k point: 0.7435569763183594 +zparity:, 11, 0.9992573509363805, -0.9952507980579985, -0.9966396089669408, -0.9950905165812846 +yparity:, 11, -0.9998264814151204, 1.000003358403511, -1.0000301573652728, -0.9998331550674042 +Band 1 range: 0.080758205340476 at Vector3<0.1, 0.0, 0.0> to 1.0814996932106418 at Vector3<3.0, 0.0, 0.0> +Band 2 range: 0.08557653550125252 at Vector3<0.1, 0.0, 0.0> to 1.10428530979045 at Vector3<3.0, 0.0, 0.0> Band 3 range: 0.3146996800330991 at Vector3<0.1, 0.0, 0.0> to 1.276928808773857 at Vector3<3.0, 0.0, 0.0> -Band 4 range: 0.39467479434568936 at Vector3<0.1, 0.0, 0.0> to 1.351049775820151 at Vector3<3.0, 0.0, 0.0> -total elapsed time for run: 4.356157064437866 +Band 4 range: 0.39467479434568936 at Vector3<0.1, 0.0, 0.0> to 1.3510497758201518 at Vector3<3.0, 0.0, 0.0> +total elapsed time for run: 12.482426404953003 done -/tmp/meepFBAM2J/test_strip-0: 4.36s +/tmp/meepYM7cP9/test_strip-0: 12.49s -/tmp/meepFBAM2J/test_subpixel_averaging-0 +/tmp/meepYM7cP9/test_subpixel_averaging-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -89284,7 +89308,7 @@ Vector3<0.19999999999999996, 0.19999999999999996, 0.0> Vector3<0.09999999999999998, 0.09999999999999998, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0025124549865722656 +elapsed time for initialization: 0.003364086151123047 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -89395,7 +89419,7 @@ iteration 52: trace = 5.548117725324876 (4.74496e-11% change) Finished solving for bands 2 to 8 after 52 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.2118213176727295 +elapsed time for k point: 0.8360340595245361 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -89646,7 +89670,7 @@ iteration 121: trace = 5.540497242579415 (3.78965e-11% change) Finished solving for bands 1 to 8 after 121 iterations. tefreqs:, 2, 0.1, 0, 0, 0.1, 0.0897332, 0.551138, 0.7616, 0.774682, 0.907199, 1.00188, 1.00357, 1.10209 -elapsed time for k point: 0.8179986476898193 +elapsed time for k point: 1.8395707607269287 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89703,7 +89727,7 @@ iteration 26: trace = 5.499374946276072 (6.76061e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 3, 0.2, 0, 0, 0.2, 0.178692, 0.544896, 0.728534, 0.778528, 0.880244, 1.00699, 1.01696, 1.10027 -elapsed time for k point: 0.18744277954101562 +elapsed time for k point: 0.30002379417419434 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89756,7 +89780,7 @@ iteration 24: trace = 5.485459080087868 (6.14144e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 4, 0.3, 0, 0, 0.3, 0.265798, 0.528176, 0.685449, 0.783377, 0.860714, 1.01515, 1.03843, 1.09664 -elapsed time for k point: 0.1491684913635254 +elapsed time for k point: 0.36132001876831055 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89817,7 +89841,7 @@ iteration 28: trace = 5.504362091981037 (5.82183e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 5, 0.4, 0, 0, 0.4, 0.348956, 0.490738, 0.652797, 0.787382, 0.849999, 1.02443, 1.06441, 1.09121 -elapsed time for k point: 0.20983123779296875 +elapsed time for k point: 0.5925650596618652 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89910,7 +89934,7 @@ iteration 44: trace = 5.538866868553965 (9.66452e-11% change) Finished solving for bands 1 to 8 after 44 iterations. tefreqs:, 6, 0.5, 0, 0, 0.5, 0.412791, 0.441588, 0.641998, 0.788933, 0.846588, 1.02916, 1.08607, 1.08787 -elapsed time for k point: 0.3694949150085449 +elapsed time for k point: 0.6620538234710693 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -89981,7 +90005,7 @@ iteration 33: trace = 5.419797732958394 (9.1099e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 7, 0.5, 0.1, 0, 0.509902, 0.423741, 0.445781, 0.63823, 0.793147, 0.842943, 0.986523, 1.05018, 1.10383 -elapsed time for k point: 0.20992422103881836 +elapsed time for k point: 0.5849931240081787 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90042,7 +90066,7 @@ iteration 28: trace = 5.240853948733916 (3.69619e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 8, 0.5, 0.2, 0, 0.538516, 0.454781, 0.457434, 0.627898, 0.805254, 0.826101, 0.927945, 1.00456, 1.10879 -elapsed time for k point: 0.18007588386535645 +elapsed time for k point: 0.7784445285797119 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90095,7 +90119,7 @@ iteration 24: trace = 5.09654427341062 (7.59472e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 9, 0.5, 0.3, 0, 0.583095, 0.473767, 0.501279, 0.61358, 0.781467, 0.824181, 0.894949, 0.959051, 1.1107 -elapsed time for k point: 0.1480851173400879 +elapsed time for k point: 0.5594537258148193 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90147,7 +90171,7 @@ iteration 23: trace = 5.006436496341392 (6.08684e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 10, 0.5, 0.4, 0, 0.640312, 0.489649, 0.556045, 0.59957, 0.719611, 0.849247, 0.884337, 0.917168, 1.11162 -elapsed time for k point: 0.9407069683074951 +elapsed time for k point: 0.5011022090911865 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90199,7 +90223,7 @@ iteration 23: trace = 4.975984265381787 (5.44582e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 11, 0.5, 0.5, 0, 0.707107, 0.496836, 0.593141, 0.593154, 0.679169, 0.878684, 0.881977, 0.881982, 1.11192 -elapsed time for k point: 0.19335079193115234 +elapsed time for k point: 0.6281528472900391 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90240,7 +90264,7 @@ iteration 18: trace = 5.036378479895265 (5.47222e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tefreqs:, 12, 0.4, 0.4, 0, 0.565685, 0.470987, 0.546003, 0.606732, 0.743602, 0.839223, 0.882254, 0.93697, 1.11121 -elapsed time for k point: 0.29945969581604004 +elapsed time for k point: 0.48272109031677246 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90287,7 +90311,7 @@ iteration 21: trace = 5.206566305891685 (3.93717e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 13, 0.3, 0.3, 0, 0.424264, 0.372435, 0.536186, 0.644572, 0.809689, 0.825804, 0.883642, 1.0102, 1.10725 -elapsed time for k point: 0.2807784080505371 +elapsed time for k point: 0.3327469825744629 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90350,7 +90374,7 @@ iteration 29: trace = 5.417088766409226 (6.14845e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 14, 0.2, 0.2, 0, 0.282843, 0.252088, 0.542887, 0.698081, 0.789371, 0.888483, 0.897858, 1.07884, 1.09039 -elapsed time for k point: 0.18287348747253418 +elapsed time for k point: 0.6475138664245605 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90423,7 +90447,7 @@ iteration 34: trace = 5.522267645664736 (5.17891e-11% change) Finished solving for bands 1 to 8 after 34 iterations. tefreqs:, 15, 0.1, 0.1, 0, 0.141421, 0.126841, 0.549908, 0.750378, 0.777261, 0.903059, 0.961984, 1.04191, 1.10004 -elapsed time for k point: 0.2438652515411377 +elapsed time for k point: 0.7548840045928955 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -90618,7 +90642,7 @@ iteration 93: trace = 5.548117725324989 (3.6948e-11% change) Finished solving for bands 2 to 8 after 93 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.552709, 0.773227, 0.77323, 0.922997, 1.00017, 1.00017, 1.09282 -elapsed time for k point: 0.7486963272094727 +elapsed time for k point: 1.2613897323608398 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.49683586474489916 at Vector3<0.5, 0.5, 0.0> Band 2 range: 0.441588449722544 at Vector3<0.5, 0.0, 0.0> to 0.5931405141160883 at Vector3<0.5, 0.5, 0.0> Band 3 range: 0.5931535863117827 at Vector3<0.5, 0.5, 0.0> to 0.7732265593069757 at Vector3<0.0, 0.0, 0.0> @@ -90630,13 +90654,13 @@ Gap from band 2 (0.5931405141160883) to band 3 (0.5931535863117827), 0.0022038709776519383% Gap from band 4 (0.8096891551677109) to band 5 (0.8241814443502193), 1.7739824912431081% Gap from band 7 (1.0860729323594138) to band 8 (1.087868963505269), 0.16523267243449186% -total elapsed time for run: 5.378259658813477 +total elapsed time for run: 11.133425235748291 done epsilon: 1-12, mean 2.38229, harm. mean 1.1448, 14.5508% > 1, 12.5663% "fill" -.Outputting /tmp/meepFBAM2J/test_subpixel_averaging-0-epsilon.h5... -/tmp/meepFBAM2J/test_subpixel_averaging-0: 5.40s +.Outputting /tmp/meepYM7cP9/test_subpixel_averaging-0-epsilon.h5... +/tmp/meepYM7cP9/test_subpixel_averaging-0: 11.19s -/tmp/meepFBAM2J/test_symmetry_overlap-0 +/tmp/meepYM7cP9/test_symmetry_overlap-0 ======================== Initializing eigensolver data Computing 6 bands with 1e-12 tolerance @@ -90664,7 +90688,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.5> -elapsed time for initialization: 0.08370161056518555 +elapsed time for initialization: 0.2375195026397705 solve_kpoint (0.5,0.5,0.5): freqs:, k index, k1, k2, k3, kmag/2pi, band 1, band 2, band 3, band 4, band 5, band 6 Solving for bands 1 to 6... @@ -90725,8 +90749,8 @@ iteration 27: trace = 2.04033564540094 (3.53907e-11% change) Finished solving for bands 1 to 6 after 27 iterations. freqs:, 1, 0.5, 0.5, 0.5, 0.866025, 0.52682, 0.526822, 0.526826, 0.634476, 0.634484, 0.634491 -elapsed time for k point: 5.6888322830200195 -total elapsed time for run: 5.772698402404785 +elapsed time for k point: 26.753764152526855 +total elapsed time for run: 26.991519927978516 done Initializing eigensolver data Computing 6 bands with 1e-12 tolerance @@ -90753,7 +90777,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.15587925910949707 +elapsed time for initialization: 0.12117457389831543 solve_kpoint (0,0,0): zevenfreqs:, k index, k1, k2, k3, kmag/2pi, zeven band 1, zeven band 2, zeven band 3, zeven band 4, zeven band 5, zeven band 6 Solving for bands 2 to 6... @@ -90936,8 +90960,8 @@ iteration 87: trace = 2.470085654421001 (7.5115e-11% change) Finished solving for bands 2 to 6 after 87 iterations. zevenfreqs:, 1, 0, 0, 0, 0, 0, 0.54855, 0.707218, 0.707226, 0.764464, 0.764492 -elapsed time for k point: 12.821642637252808 -total elapsed time for run: 12.977707624435425 +elapsed time for k point: 58.13890218734741 +total elapsed time for run: 58.26033115386963 done Initializing eigensolver data Computing 6 bands with 1e-12 tolerance @@ -90964,7 +90988,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.05382585525512695 +elapsed time for initialization: 0.25961947441101074 solve_kpoint (0,0,0): zoddfreqs:, k index, k1, k2, k3, kmag/2pi, zodd band 1, zodd band 2, zodd band 3, zodd band 4, zodd band 5, zodd band 6 Solving for bands 2 to 6... @@ -91033,12 +91057,12 @@ iteration 31: trace = 2.293368820561557 (4.35304e-11% change) Finished solving for bands 2 to 6 after 31 iterations. zoddfreqs:, 1, 0, 0, 0, 0, 0, 0.548559, 0.548564, 0.707153, 0.764183, 0.779416 -.elapsed time for k point: 5.146535158157349 -total elapsed time for run: 5.200517892837524 +.elapsed time for k point: 20.270532369613647 +total elapsed time for run: 20.530481100082397 done -/tmp/meepFBAM2J/test_symmetry_overlap-0: 24.62s +/tmp/meepYM7cP9/test_symmetry_overlap-0: 107.84s -/tmp/meepFBAM2J/test_tri_holes-0 +/tmp/meepYM7cP9/test_tri_holes-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -91081,7 +91105,7 @@ Vector3<-0.1333333333333333, 0.1333333333333333, 0.0> Vector3<-0.06666666666666665, 0.06666666666666665, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0026199817657470703 +elapsed time for initialization: 0.007027864456176758 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -91091,1351 +91115,1351 @@ linmin: converged after 7 iterations. iteration 2: trace = 5.883288708168697 (77.5984% change) linmin: converged after 5 iterations. - iteration 3: trace = 5.044755956652262 (15.3464% change) + iteration 3: trace = 5.044755956652264 (15.3464% change) linmin: converged after 5 iterations. iteration 4: trace = 4.759186801709498 (5.8256% change) linmin: converged after 5 iterations. - iteration 5: trace = 4.648502384223164 (2.35306% change) + iteration 5: trace = 4.648502384223161 (2.35306% change) linmin: converged after 5 iterations. - iteration 6: trace = 4.573735188935823 (1.62145% change) - linmin: converged after 6 iterations. - iteration 7: trace = 4.525096086376153 (1.06913% change) + iteration 6: trace = 4.573735188935817 (1.62145% change) linmin: converged after 7 iterations. - iteration 8: trace = 4.490878663187869 (0.75904% change) - linmin: converged after 5 iterations. - iteration 9: trace = 4.47197267315708 (0.421874% change) + iteration 7: trace = 4.525096086376154 (1.06913% change) + linmin: converged after 7 iterations. + iteration 8: trace = 4.490878663187896 (0.75904% change) + linmin: converged after 9 iterations. + iteration 9: trace = 4.471972673158289 (0.421874% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.463100096503293 (0.198601% change) + iteration 10: trace = 4.463100096502802 (0.198601% change) linmin: converged after 5 iterations. - iteration 11: trace = 4.457774835855008 (0.119389% change) + iteration 11: trace = 4.457774835855679 (0.119389% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.455553733636341 (0.0498378% change) + iteration 12: trace = 4.455553733636298 (0.0498378% change) linmin: converged after 4 iterations. - iteration 13: trace = 4.454264949858748 (0.0289295% change) + iteration 13: trace = 4.454264949858802 (0.0289295% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.453628568036779 (0.014288% change) + iteration 14: trace = 4.45362856803677 (0.014288% change) linmin: converged after 4 iterations. iteration 15: trace = 4.453292324411064 (0.00755017% change) linmin: converged after 4 iterations. - iteration 16: trace = 4.453169254637669 (0.00276361% change) + iteration 16: trace = 4.453169254637681 (0.00276361% change) linmin: converged after 4 iterations. - iteration 17: trace = 4.453124198333837 (0.00101179% change) - linmin: converged after 5 iterations. - iteration 18: trace = 4.453097708544555 (0.00059486% change) + iteration 17: trace = 4.45312419833384 (0.00101179% change) + linmin: converged after 4 iterations. + iteration 18: trace = 4.453097708544562 (0.00059486% change) linmin: converged after 5 iterations. - iteration 19: trace = 4.453064686036334 (0.000741565% change) + iteration 19: trace = 4.453064686036353 (0.000741565% change) large trace change predicted (0.00167871%) - linmin: converged after 5 iterations. - iteration 20: trace = 4.452989908418395 (0.00167925% change) + linmin: converged after 8 iterations. + iteration 20: trace = 4.452989908418393 (0.00167925% change) large trace change predicted (0.00355348%) + linmin: converged after 11 iterations. + iteration 21: trace = 4.452831698851194 (0.00355295% change) linmin: converged after 5 iterations. - iteration 21: trace = 4.452831698844784 (0.00355295% change) - linmin: converged after 4 iterations. - iteration 22: trace = 4.452615931157512 (0.00484575% change) + iteration 22: trace = 4.452615931161866 (0.00484575% change) linmin: converged after 5 iterations. - iteration 23: trace = 4.452445091453891 (0.00383691% change) + iteration 23: trace = 4.452445091443117 (0.00383691% change) linmin: converged after 4 iterations. - iteration 24: trace = 4.452296186462635 (0.0033444% change) + iteration 24: trace = 4.452296186459317 (0.0033444% change) linmin: converged after 5 iterations. - iteration 25: trace = 4.452144807934248 (0.00340007% change) + iteration 25: trace = 4.45214480792432 (0.00340007% change) linmin: converged after 4 iterations. - iteration 26: trace = 4.452028010938923 (0.00262342% change) + iteration 26: trace = 4.452028010939461 (0.00262342% change) linmin: converged after 4 iterations. - iteration 27: trace = 4.451974702503806 (0.0011974% change) + iteration 27: trace = 4.451974702506442 (0.0011974% change) linmin: converged after 4 iterations. - iteration 28: trace = 4.451958340675585 (0.000367519% change) + iteration 28: trace = 4.451958340678137 (0.000367519% change) linmin: converged after 4 iterations. - iteration 29: trace = 4.451953421809178 (0.000110488% change) + iteration 29: trace = 4.451953421811336 (0.000110488% change) linmin: converged after 4 iterations. - iteration 30: trace = 4.451951355107944 (4.64224e-05% change) + iteration 30: trace = 4.451951355109325 (4.64224e-05% change) linmin: converged after 5 iterations. - iteration 31: trace = 4.451950388858661 (2.1704e-05% change) - linmin: converged after 6 iterations. - iteration 32: trace = 4.451949935124787 (1.01918e-05% change) - linmin: converged after 17 iterations. - iteration 33: trace = 4.451949721654948 (4.79497e-06% change) - linmin: converged after 2 iterations. - iteration 34: trace = 4.451949638044333 (1.87807e-06% change) - linmin: converged after 10 iterations. - iteration 35: trace = 4.451949603091121 (7.85121e-07% change) - linmin: converged after 3 iterations. - iteration 36: trace = 4.451949587125339 (3.58624e-07% change) + iteration 31: trace = 4.451950388859546 (2.1704e-05% change) linmin: converged after 4 iterations. - iteration 37: trace = 4.451949578414736 (1.95658e-07% change) - linmin: converged after 3 iterations. - iteration 38: trace = 4.451949573497765 (1.10445e-07% change) + iteration 32: trace = 4.451949935125477 (1.01918e-05% change) + linmin: converged after 14 iterations. + iteration 33: trace = 4.45194972165554 (4.79498e-06% change) linmin: converged after 2 iterations. - iteration 39: trace = 4.451949570787226 (6.08843e-08% change) + iteration 34: trace = 4.451949638045011 (1.87807e-06% change) linmin: converged after 4 iterations. - iteration 40: trace = 4.451949569043665 (3.9164e-08% change) + iteration 35: trace = 4.451949603091682 (7.85124e-07% change) + linmin: converged after 6 iterations. + iteration 36: trace = 4.451949587125897 (3.58625e-07% change) + linmin: converged after 4 iterations. + iteration 37: trace = 4.451949578415249 (1.95659e-07% change) + linmin: converged after 2 iterations. + iteration 38: trace = 4.451949573498261 (1.10446e-07% change) + linmin: converged after 2 iterations. + iteration 39: trace = 4.451949570787714 (6.08845e-08% change) + linmin: converged after 2 iterations. + iteration 40: trace = 4.451949569044144 (3.91642e-08% change) linmin: converged after 4 iterations. - iteration 41: trace = 4.451949566780623 (5.08326e-08% change) + iteration 41: trace = 4.451949566781069 (5.08333e-08% change) linmin: converged after 4 iterations. - iteration 42: trace = 4.451949562367886 (9.91192e-08% change) - large trace change predicted (2.08751e-07%) + iteration 42: trace = 4.451949562368261 (9.91208e-08% change) + large trace change predicted (2.08754e-07%) linmin: converged after 2 iterations. - iteration 43: trace = 4.451949553074408 (2.08751e-07% change) + iteration 43: trace = 4.451949553074643 (2.08754e-07% change) linmin: converged after 4 iterations. - iteration 44: trace = 4.451949540842983 (2.74743e-07% change) + iteration 44: trace = 4.451949540843133 (2.74745e-07% change) linmin: converged after 3 iterations. - iteration 45: trace = 4.451949529999652 (2.43564e-07% change) + iteration 45: trace = 4.451949529999723 (2.43565e-07% change) linmin: converged after 2 iterations. - iteration 46: trace = 4.451949523238097 (1.51879e-07% change) + iteration 46: trace = 4.451949523238113 (1.5188e-07% change) linmin: converged after 3 iterations. - iteration 47: trace = 4.451949519159004 (9.16249e-08% change) + iteration 47: trace = 4.451949519159018 (9.16249e-08% change) linmin: converged after 2 iterations. - iteration 48: trace = 4.451949516240804 (6.55488e-08% change) - linmin: converged after 4 iterations. - iteration 49: trace = 4.451949514432186 (4.06253e-08% change) - linmin: converged after 3 iterations. - iteration 50: trace = 4.451949513681802 (1.68552e-08% change) + iteration 48: trace = 4.451949516240802 (6.55492e-08% change) linmin: converged after 2 iterations. - iteration 51: trace = 4.451949513453069 (5.13781e-09% change) - linmin: converged after 4 iterations. - iteration 52: trace = 4.45194951339295 (1.3504e-09% change) - linmin: converged after 3 iterations. - iteration 53: trace = 4.451949513373063 (4.46708e-10% change) + iteration 49: trace = 4.451949514432187 (4.06252e-08% change) + linmin: converged after 11 iterations. + iteration 50: trace = 4.45194951368181 (1.6855e-08% change) linmin: converged after 4 iterations. - iteration 54: trace = 4.45194951336368 (2.10775e-10% change) + iteration 51: trace = 4.451949513453068 (5.13803e-09% change) + linmin: converged after 9 iterations. + iteration 52: trace = 4.451949513392954 (1.35028e-09% change) linmin: converged after 3 iterations. - iteration 55: trace = 4.45194951335844 (1.17687e-10% change) + iteration 53: trace = 4.451949513373073 (4.46568e-10% change) linmin: converged after 3 iterations. - iteration 56: trace = 4.4519495133559 (5.70579e-11% change) + iteration 54: trace = 4.451949513363684 (2.10895e-10% change) + linmin: converged after 5 iterations. + iteration 55: trace = 4.451949513358432 (1.17966e-10% change) + linmin: converged after 15 iterations. + iteration 56: trace = 4.451949513355893 (5.7038e-11% change) Finished solving for bands 2 to 8 after 56 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.656836, 0.715623, 0.716068, 0.738377, 0.825979, 0.827163, 1.04116 -elapsed time for k point: 0.28495264053344727 +elapsed time for k point: 0.8883669376373291 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.475944467088697 (0.531645% change) + iteration 1: trace = 4.475944467108932 (0.531645% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.47004955757308 (0.131789% change) + iteration 2: trace = 4.470049557613261 (0.131789% change) linmin: converged after 3 iterations. - iteration 3: trace = 4.468237947758968 (0.0405359% change) + iteration 3: trace = 4.468237947812556 (0.0405359% change) linmin: converged after 3 iterations. - iteration 4: trace = 4.46732914258891 (0.0203413% change) + iteration 4: trace = 4.467329142654912 (0.0203413% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.466696419394401 (0.0141643% change) + iteration 5: trace = 4.466696419469301 (0.0141643% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.466267349496484 (0.00960644% change) + iteration 6: trace = 4.46626734957484 (0.00960644% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.465882292011072 (0.00862183% change) + iteration 7: trace = 4.465882292089019 (0.00862183% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.465603095566394 (0.00625196% change) + iteration 8: trace = 4.465603095642135 (0.00625196% change) linmin: converged after 3 iterations. - iteration 9: trace = 4.465254970894671 (0.007796% change) + iteration 9: trace = 4.465254970967649 (0.007796% change) large trace change predicted (0.015835%) linmin: converged after 3 iterations. - iteration 10: trace = 4.464548380057723 (0.0158255% change) + iteration 10: trace = 4.464548380125286 (0.0158255% change) large trace change predicted (0.0385932%) linmin: converged after 6 iterations. - iteration 11: trace = 4.462859568828668 (0.0378343% change) - linmin: converged after 7 iterations. - iteration 12: trace = 4.460811970282606 (0.0458914% change) - linmin: converged after 5 iterations. - iteration 13: trace = 4.459584283475678 (0.0275254% change) + iteration 11: trace = 4.462859568880448 (0.0378343% change) + linmin: converged after 6 iterations. + iteration 12: trace = 4.460811970312608 (0.0458914% change) + linmin: converged after 6 iterations. + iteration 13: trace = 4.459584283500496 (0.0275254% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.459118661361837 (0.0104415% change) + iteration 14: trace = 4.459118661375987 (0.0104415% change) linmin: converged after 3 iterations. - iteration 15: trace = 4.458964421196186 (0.00345904% change) + iteration 15: trace = 4.458964421206439 (0.00345904% change) linmin: converged after 3 iterations. - iteration 16: trace = 4.458929960311353 (0.000772848% change) + iteration 16: trace = 4.458929960321749 (0.000772848% change) linmin: converged after 3 iterations. - iteration 17: trace = 4.458912092714899 (0.000400716% change) + iteration 17: trace = 4.458912092725232 (0.000400716% change) linmin: converged after 3 iterations. - iteration 18: trace = 4.458904032321756 (0.000180771% change) + iteration 18: trace = 4.458904032331692 (0.000180771% change) linmin: converged after 3 iterations. - iteration 19: trace = 4.458899161063318 (0.000109248% change) + iteration 19: trace = 4.458899161072777 (0.000109248% change) linmin: converged after 4 iterations. - iteration 20: trace = 4.458897017333146 (4.80776e-05% change) - linmin: converged after 5 iterations. - iteration 21: trace = 4.458895960737981 (2.36963e-05% change) - linmin: converged after 6 iterations. - iteration 22: trace = 4.458895419236236 (1.21443e-05% change) + iteration 20: trace = 4.45889701734218 (4.80776e-05% change) linmin: converged after 6 iterations. - iteration 23: trace = 4.458895086269089 (7.46748e-06% change) + iteration 21: trace = 4.458895960746618 (2.36963e-05% change) + linmin: converged after 4 iterations. + iteration 22: trace = 4.458895419244479 (1.21443e-05% change) linmin: converged after 5 iterations. - iteration 24: trace = 4.458894672862503 (9.2715e-06% change) + iteration 23: trace = 4.45889508627689 (7.46749e-06% change) linmin: converged after 6 iterations. - iteration 25: trace = 4.458893966773802 (1.58355e-05% change) + iteration 24: trace = 4.458894672869514 (9.27152e-06% change) linmin: converged after 5 iterations. - iteration 26: trace = 4.458892812030476 (2.58975e-05% change) + iteration 25: trace = 4.458893966779284 (1.58355e-05% change) + linmin: converged after 6 iterations. + iteration 26: trace = 4.458892812033712 (2.58976e-05% change) + linmin: converged after 6 iterations. + iteration 27: trace = 4.458891509286135 (2.92168e-05% change) linmin: converged after 5 iterations. - iteration 27: trace = 4.458891509284777 (2.92168e-05% change) + iteration 28: trace = 4.458890473613544 (2.32271e-05% change) linmin: converged after 5 iterations. - iteration 28: trace = 4.458890473613134 (2.32271e-05% change) + iteration 29: trace = 4.458889874545141 (1.34354e-05% change) linmin: converged after 6 iterations. - iteration 29: trace = 4.458889874545046 (1.34354e-05% change) - linmin: converged after 4 iterations. - iteration 30: trace = 4.458889622685373 (5.64848e-06% change) + iteration 30: trace = 4.458889622685401 (5.64849e-06% change) linmin: converged after 2 iterations. - iteration 31: trace = 4.458889526435792 (2.1586e-06% change) + iteration 31: trace = 4.458889526435814 (2.1586e-06% change) + linmin: converged after 16 iterations. + iteration 32: trace = 4.458889488492766 (8.50953e-07% change) linmin: converged after 3 iterations. - iteration 32: trace = 4.458889488492753 (8.50953e-07% change) + iteration 33: trace = 4.458889473720185 (3.31306e-07% change) + linmin: converged after 22 iterations. + iteration 34: trace = 4.458889468163909 (1.24611e-07% change) linmin: converged after 4 iterations. - iteration 33: trace = 4.458889473720157 (3.31307e-07% change) - linmin: converged after 20 iterations. - iteration 34: trace = 4.458889468163889 (1.24611e-07% change) - linmin: converged after 23 iterations. - iteration 35: trace = 4.458889466116732 (4.59118e-08% change) - linmin: converged after 15 iterations. - iteration 36: trace = 4.458889465242262 (1.96118e-08% change) - linmin: converged after 19 iterations. - iteration 37: trace = 4.458889464752221 (1.09902e-08% change) - linmin: converged after 2 iterations. - iteration 38: trace = 4.458889464463179 (6.48237e-09% change) - linmin: converged after 6 iterations. - iteration 39: trace = 4.458889464280353 (4.10026e-09% change) - linmin: converged after 9 iterations. - iteration 40: trace = 4.458889464100627 (4.03072e-09% change) - linmin: converged after 7 iterations. - iteration 41: trace = 4.458889463833423 (5.99261e-09% change) + iteration 35: trace = 4.458889466116761 (4.59116e-08% change) + linmin: converged after 12 iterations. + iteration 36: trace = 4.458889465242297 (1.96117e-08% change) linmin: converged after 4 iterations. - iteration 42: trace = 4.458889463451229 (8.57152e-09% change) - linmin: converged after 2 iterations. - iteration 43: trace = 4.458889462992351 (1.02913e-08% change) + iteration 37: trace = 4.458889464752254 (1.09903e-08% change) + linmin: converged after 18 iterations. + iteration 38: trace = 4.458889464463208 (6.48245e-09% change) linmin: converged after 3 iterations. - iteration 44: trace = 4.458889462497361 (1.11012e-08% change) - linmin: converged after 6 iterations. - iteration 45: trace = 4.458889462139589 (8.02378e-09% change) - linmin: converged after 5 iterations. - iteration 46: trace = 4.458889461932944 (4.63446e-09% change) - linmin: converged after 4 iterations. - iteration 47: trace = 4.458889461821264 (2.50465e-09% change) - linmin: converged after 6 iterations. - iteration 48: trace = 4.458889461773404 (1.07337e-09% change) + iteration 39: trace = 4.458889464280381 (4.10028e-09% change) + linmin: converged after 9 iterations. + iteration 40: trace = 4.458889464100642 (4.03102e-09% change) + linmin: converged after 12 iterations. + iteration 41: trace = 4.458889463833446 (5.99245e-09% change) + linmin: converged after 9 iterations. + iteration 42: trace = 4.458889463451237 (8.57182e-09% change) linmin: converged after 4 iterations. - iteration 49: trace = 4.458889461754984 (4.13106e-10% change) + iteration 43: trace = 4.458889462992349 (1.02916e-08% change) + linmin: converged after 10 iterations. + iteration 44: trace = 4.458889462497355 (1.11013e-08% change) + linmin: converged after 7 iterations. + iteration 45: trace = 4.458889462139591 (8.02362e-09% change) + linmin: converged after 5 iterations. + iteration 46: trace = 4.458889461932948 (4.6344e-09% change) linmin: converged after 3 iterations. - iteration 50: trace = 4.458889461749089 (1.32204e-10% change) + iteration 47: trace = 4.458889461821263 (2.50477e-09% change) + linmin: converged after 15 iterations. + iteration 48: trace = 4.458889461773397 (1.07349e-09% change) + linmin: converged after 4 iterations. + iteration 49: trace = 4.458889461754989 (4.12847e-10% change) linmin: converged after 3 iterations. - iteration 51: trace = 4.458889461747202 (4.23085e-11% change) + iteration 50: trace = 4.458889461749082 (1.32483e-10% change) + linmin: converged after 4 iterations. + iteration 51: trace = 4.458889461747205 (4.20894e-11% change) Finished solving for bands 1 to 8 after 51 iterations. tefreqs:, 2, 0, 0.1, 0, 0.11547, 0.0694821, 0.652351, 0.679959, 0.706966, 0.760813, 0.839484, 0.84298, 1.03546 -elapsed time for k point: 0.2926650047302246 +elapsed time for k point: 1.3952207565307617 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.492158134806156 (0.545791% change) + iteration 1: trace = 4.492158134810435 (0.545791% change) linmin: converged after 5 iterations. - iteration 2: trace = 4.485756356465116 (0.142612% change) + iteration 2: trace = 4.485756356469138 (0.142612% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.483597723193555 (0.0481335% change) + iteration 3: trace = 4.483597723197324 (0.0481335% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.482688838957766 (0.0202734% change) + iteration 4: trace = 4.482688838961172 (0.0202734% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.482289052223098 (0.00891886% change) + iteration 5: trace = 4.482289052226116 (0.00891886% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.482111886539142 (0.00395265% change) + iteration 6: trace = 4.482111886541759 (0.00395265% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.481989042618848 (0.0027408% change) + iteration 7: trace = 4.481989042620977 (0.0027408% change) linmin: converged after 5 iterations. - iteration 8: trace = 4.481900761942839 (0.0019697% change) - linmin: converged after 4 iterations. - iteration 9: trace = 4.481819566982582 (0.00181164% change) - linmin: converged after 7 iterations. - iteration 10: trace = 4.481727172834765 (0.00206155% change) + iteration 8: trace = 4.481900761944479 (0.0019697% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.481640274020339 (0.00193898% change) + iteration 9: trace = 4.481819566983678 (0.00181164% change) + linmin: converged after 11 iterations. + iteration 10: trace = 4.481727172835286 (0.00206155% change) + linmin: converged after 5 iterations. + iteration 11: trace = 4.481640274020497 (0.00193898% change) linmin: converged after 5 iterations. - iteration 12: trace = 4.481586984826237 (0.00118906% change) + iteration 12: trace = 4.481586984826245 (0.00118906% change) linmin: converged after 4 iterations. - iteration 13: trace = 4.481566235482778 (0.000462992% change) + iteration 13: trace = 4.481566235482783 (0.000462992% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.481558614049644 (0.000170062% change) + iteration 14: trace = 4.481558614049639 (0.000170062% change) linmin: converged after 4 iterations. - iteration 15: trace = 4.481555960259473 (5.92158e-05% change) + iteration 15: trace = 4.481555960259469 (5.92158e-05% change) linmin: converged after 2 iterations. iteration 16: trace = 4.481555115788884 (1.88432e-05% change) + linmin: converged after 4 iterations. + iteration 17: trace = 4.481554758617261 (7.96981e-06% change) linmin: converged after 3 iterations. - iteration 17: trace = 4.481554758617264 (7.96981e-06% change) - linmin: converged after 3 iterations. - iteration 18: trace = 4.48155467543528 (1.8561e-06% change) - linmin: converged after 3 iterations. - iteration 19: trace = 4.481554649662217 (5.75092e-07% change) - linmin: converged after 3 iterations. - iteration 20: trace = 4.481554642967501 (1.49384e-07% change) - linmin: converged after 3 iterations. - iteration 21: trace = 4.481554640848132 (4.72909e-08% change) + iteration 18: trace = 4.481554675435285 (1.8561e-06% change) + linmin: converged after 2 iterations. + iteration 19: trace = 4.481554649662213 (5.75092e-07% change) + linmin: converged after 20 iterations. + iteration 20: trace = 4.481554642967496 (1.49384e-07% change) linmin: converged after 4 iterations. - iteration 22: trace = 4.48155464016311 (1.52854e-08% change) - linmin: converged after 14 iterations. - iteration 23: trace = 4.48155463985519 (6.87083e-09% change) - linmin: converged after 5 iterations. - iteration 24: trace = 4.48155463968686 (3.75607e-09% change) + iteration 21: trace = 4.481554640848132 (4.72908e-08% change) + linmin: converged after 26 iterations. + iteration 22: trace = 4.481554640163115 (1.52853e-08% change) + linmin: converged after 2 iterations. + iteration 23: trace = 4.481554639855192 (6.87089e-09% change) + linmin: converged after 2 iterations. + iteration 24: trace = 4.481554639686864 (3.75603e-09% change) linmin: converged after 7 iterations. - iteration 25: trace = 4.481554639614043 (1.62482e-09% change) - linmin: converged after 6 iterations. - iteration 26: trace = 4.481554639589961 (5.3736e-10% change) - linmin: converged after 9 iterations. - iteration 27: trace = 4.481554639582895 (1.57656e-10% change) + iteration 25: trace = 4.481554639614042 (1.62492e-09% change) + linmin: converged after 3 iterations. + iteration 26: trace = 4.481554639589966 (5.37221e-10% change) + linmin: converged after 4 iterations. + iteration 27: trace = 4.4815546395829 (1.57656e-10% change) linmin: converged after 3 iterations. - iteration 28: trace = 4.481554639580309 (5.77116e-11% change) + iteration 28: trace = 4.481554639580312 (5.77512e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 3, 0, 0.2, 0, 0.23094, 0.137272, 0.615214, 0.658316, 0.688898, 0.777327, 0.869983, 0.879951, 1.02022 -elapsed time for k point: 0.22773528099060059 +elapsed time for k point: 0.42415904998779297 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.543019728981141 (0.515577% change) + iteration 1: trace = 4.543019728981382 (0.515577% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.537380948824073 (0.124197% change) + iteration 2: trace = 4.537380948824323 (0.124197% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.535410322886904 (0.0434403% change) + iteration 3: trace = 4.535410322887141 (0.0434403% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.534688093374218 (0.0159255% change) + iteration 4: trace = 4.534688093374426 (0.0159255% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.534407372581488 (0.00619071% change) + iteration 5: trace = 4.534407372581668 (0.00619071% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.534314483913888 (0.00204855% change) + iteration 6: trace = 4.534314483914038 (0.00204855% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.534272775349621 (0.000919847% change) + iteration 7: trace = 4.534272775349741 (0.000919847% change) linmin: converged after 5 iterations. - iteration 8: trace = 4.53425640839052 (0.000360962% change) - linmin: converged after 5 iterations. - iteration 9: trace = 4.534250296428466 (0.000134795% change) + iteration 8: trace = 4.534256408390616 (0.000360962% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.534247094429852 (7.06181e-05% change) + iteration 9: trace = 4.534250296428544 (0.000134795% change) linmin: converged after 5 iterations. - iteration 11: trace = 4.534244850399098 (4.94907e-05% change) + iteration 10: trace = 4.534247094429912 (7.06181e-05% change) + linmin: converged after 6 iterations. + iteration 11: trace = 4.534244850399139 (4.94907e-05% change) linmin: converged after 5 iterations. - iteration 12: trace = 4.534242751424718 (4.62916e-05% change) + iteration 12: trace = 4.534242751424729 (4.62916e-05% change) linmin: converged after 3 iterations. - iteration 13: trace = 4.534241209054214 (3.40161e-05% change) - linmin: converged after 6 iterations. - iteration 14: trace = 4.534240295109202 (2.01565e-05% change) + iteration 13: trace = 4.534241209054217 (3.40161e-05% change) linmin: converged after 5 iterations. - iteration 15: trace = 4.534239883207022 (9.08426e-06% change) - linmin: converged after 4 iterations. - iteration 16: trace = 4.534239659653624 (4.93034e-06% change) - linmin: converged after 4 iterations. - iteration 17: trace = 4.534239494917881 (3.63315e-06% change) + iteration 14: trace = 4.534240295109208 (2.01565e-05% change) + linmin: converged after 5 iterations. + iteration 15: trace = 4.534239883207023 (9.08426e-06% change) + linmin: converged after 10 iterations. + iteration 16: trace = 4.53423965965363 (4.93034e-06% change) linmin: converged after 3 iterations. - iteration 18: trace = 4.534239415265837 (1.75668e-06% change) - linmin: converged after 2 iterations. - iteration 19: trace = 4.534239379667364 (7.85104e-07% change) + iteration 17: trace = 4.534239494917928 (3.63315e-06% change) linmin: converged after 3 iterations. - iteration 20: trace = 4.534239370364455 (2.0517e-07% change) - linmin: converged after 12 iterations. - iteration 21: trace = 4.534239368024675 (5.16025e-08% change) - linmin: converged after 8 iterations. - iteration 22: trace = 4.534239367497577 (1.16248e-08% change) - linmin: converged after 5 iterations. - iteration 23: trace = 4.534239367336914 (3.54332e-09% change) - linmin: converged after 7 iterations. - iteration 24: trace = 4.534239367284076 (1.16532e-09% change) - linmin: converged after 4 iterations. - iteration 25: trace = 4.534239367267453 (3.66594e-10% change) + iteration 18: trace = 4.534239415265824 (1.75668e-06% change) + linmin: converged after 2 iterations. + iteration 19: trace = 4.534239379667379 (7.85103e-07% change) + linmin: converged after 2 iterations. + iteration 20: trace = 4.534239370364448 (2.05171e-07% change) linmin: converged after 4 iterations. - iteration 26: trace = 4.53423936726149 (1.31516e-10% change) + iteration 21: trace = 4.534239368024672 (5.16024e-08% change) linmin: converged after 4 iterations. - iteration 27: trace = 4.534239367259119 (5.23006e-11% change) + iteration 22: trace = 4.534239367497577 (1.16248e-08% change) + linmin: converged after 6 iterations. + iteration 23: trace = 4.534239367336919 (3.54322e-09% change) + linmin: converged after 10 iterations. + iteration 24: trace = 4.534239367284073 (1.16548e-09% change) + linmin: converged after 6 iterations. + iteration 25: trace = 4.534239367267453 (3.66535e-10% change) + linmin: converged after 7 iterations. + iteration 26: trace = 4.534239367261494 (1.31437e-10% change) + linmin: converged after 5 iterations. + iteration 27: trace = 4.534239367259114 (5.24769e-11% change) Finished solving for bands 1 to 8 after 27 iterations. tefreqs:, 4, 0, 0.3, 0, 0.34641, 0.200458, 0.560713, 0.652934, 0.672026, 0.788475, 0.905474, 0.920288, 1.00658 -elapsed time for k point: 0.09688377380371094 +elapsed time for k point: 0.43570756912231445 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.62140499236056 (0.557147% change) + iteration 1: trace = 4.621404992370209 (0.557147% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.614041347471986 (0.159465% change) + iteration 2: trace = 4.614041347481714 (0.159465% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.610477696469292 (0.0772648% change) + iteration 3: trace = 4.610477696476134 (0.0772648% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.608710813616125 (0.0383306% change) + iteration 4: trace = 4.608710813620799 (0.0383306% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.60786323375084 (0.0183925% change) + iteration 5: trace = 4.607863233753939 (0.0183925% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.607531544207514 (0.0071986% change) + iteration 6: trace = 4.607531544209546 (0.0071986% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.607374227312677 (0.0034144% change) + iteration 7: trace = 4.607374227313989 (0.0034144% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.607318349687505 (0.00121279% change) + iteration 8: trace = 4.607318349688435 (0.00121279% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.607296971209914 (0.000464012% change) - linmin: converged after 5 iterations. - iteration 10: trace = 4.607286359307773 (0.000230328% change) + iteration 9: trace = 4.607296971210599 (0.000464012% change) linmin: converged after 5 iterations. - iteration 11: trace = 4.607280058156617 (0.000136765% change) + iteration 10: trace = 4.607286359308265 (0.000230328% change) linmin: converged after 5 iterations. - iteration 12: trace = 4.607276056851984 (8.68475e-05% change) - linmin: converged after 4 iterations. - iteration 13: trace = 4.607274338045175 (3.73064e-05% change) - linmin: converged after 2 iterations. - iteration 14: trace = 4.607273686828301 (1.41345e-05% change) + iteration 11: trace = 4.607280058156947 (0.000136765% change) + linmin: converged after 6 iterations. + iteration 12: trace = 4.607276056852193 (8.68475e-05% change) + linmin: converged after 3 iterations. + iteration 13: trace = 4.607274338045313 (3.73064e-05% change) + linmin: converged after 14 iterations. + iteration 14: trace = 4.607273686828396 (1.41345e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 4.607273491056451 (4.24919e-06% change) - linmin: converged after 27 iterations. - iteration 16: trace = 4.607273423326224 (1.47007e-06% change) + iteration 15: trace = 4.607273491056637 (4.24919e-06% change) + linmin: converged after 8 iterations. + iteration 16: trace = 4.607273423326331 (1.47007e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 4.607273396454783 (5.8324e-07% change) - linmin: converged after 4 iterations. - iteration 18: trace = 4.607273383999416 (2.70341e-07% change) + iteration 17: trace = 4.607273396454911 (5.83239e-07% change) + linmin: converged after 3 iterations. + iteration 18: trace = 4.607273383999481 (2.70343e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.607273373222213 (2.33917e-07% change) + iteration 19: trace = 4.607273373222249 (2.33918e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 4.607273363837909 (2.03685e-07% change) - linmin: converged after 3 iterations. - iteration 21: trace = 4.607273356409589 (1.6123e-07% change) - linmin: converged after 3 iterations. - iteration 22: trace = 4.607273352713706 (8.02185e-08% change) + iteration 20: trace = 4.607273363837924 (2.03685e-07% change) + linmin: converged after 4 iterations. + iteration 21: trace = 4.607273356409602 (1.6123e-07% change) + linmin: converged after 32 iterations. + iteration 22: trace = 4.607273352713722 (8.02184e-08% change) linmin: converged after 2 iterations. - iteration 23: trace = 4.607273351035124 (3.64333e-08% change) + iteration 23: trace = 4.607273351035138 (3.64334e-08% change) linmin: converged after 4 iterations. - iteration 24: trace = 4.607273350488977 (1.1854e-08% change) + iteration 24: trace = 4.607273350488992 (1.1854e-08% change) linmin: converged after 2 iterations. - iteration 25: trace = 4.607273350318335 (3.70376e-09% change) - linmin: converged after 3 iterations. - iteration 26: trace = 4.607273350261741 (1.22836e-09% change) + iteration 25: trace = 4.607273350318334 (3.7041e-09% change) linmin: converged after 3 iterations. - iteration 27: trace = 4.607273350235106 (5.78101e-10% change) - linmin: converged after 6 iterations. - iteration 28: trace = 4.607273350217992 (3.71463e-10% change) - linmin: converged after 3 iterations. - iteration 29: trace = 4.60727335020926 (1.8952e-10% change) + iteration 26: trace = 4.607273350261742 (1.2283e-09% change) + linmin: converged after 4 iterations. + iteration 27: trace = 4.607273350235109 (5.78082e-10% change) linmin: converged after 2 iterations. - iteration 30: trace = 4.607273350205851 (7.3988e-11% change) + iteration 28: trace = 4.607273350217994 (3.71463e-10% change) + linmin: converged after 4 iterations. + iteration 29: trace = 4.607273350209258 (1.89616e-10% change) + linmin: converged after 4 iterations. + iteration 30: trace = 4.607273350205852 (7.39302e-11% change) Finished solving for bands 1 to 8 after 30 iterations. tefreqs:, 5, 0, 0.4, 0, 0.46188, 0.251902, 0.513413, 0.649737, 0.660743, 0.79604, 0.93646, 0.952374, 1.00191 -elapsed time for k point: 0.2724597454071045 +elapsed time for k point: 0.7350730895996094 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.692438286199994 (0.712878% change) + iteration 1: trace = 4.692438286161613 (0.712878% change) linmin: converged after 5 iterations. - iteration 2: trace = 4.678587559271376 (0.295607% change) + iteration 2: trace = 4.678587559242676 (0.295607% change) linmin: converged after 5 iterations. - iteration 3: trace = 4.669219826102063 (0.200426% change) + iteration 3: trace = 4.669219826084261 (0.200426% change) linmin: converged after 5 iterations. - iteration 4: trace = 4.662995938258768 (0.133385% change) - linmin: converged after 4 iterations. - iteration 5: trace = 4.659382161777788 (0.0775291% change) + iteration 4: trace = 4.662995938248581 (0.133385% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.657411795586118 (0.0422971% change) + iteration 5: trace = 4.6593821617716 (0.0775291% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.656216146536611 (0.0256753% change) + iteration 6: trace = 4.657411795582307 (0.0422971% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.655574406992657 (0.0137834% change) + iteration 7: trace = 4.656216146534482 (0.0256753% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.65514846892051 (0.00914941% change) + iteration 8: trace = 4.655574406991427 (0.0137834% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.654836684042657 (0.00669786% change) + iteration 9: trace = 4.655148468919919 (0.00914941% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.65466529695931 (0.00368198% change) + iteration 10: trace = 4.654836684042397 (0.00669786% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.654604621969561 (0.00130354% change) + iteration 11: trace = 4.654665296959227 (0.00368198% change) linmin: converged after 4 iterations. - iteration 13: trace = 4.654589608102693 (0.00032256% change) + iteration 12: trace = 4.654604621969535 (0.00130354% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.654585491988872 (8.84313e-05% change) + iteration 13: trace = 4.654589608102686 (0.00032256% change) + linmin: converged after 5 iterations. + iteration 14: trace = 4.654585491988867 (8.84313e-05% change) linmin: converged after 4 iterations. - iteration 15: trace = 4.654584391756919 (2.36376e-05% change) - linmin: converged after 9 iterations. - iteration 16: trace = 4.654584007912178 (8.2466e-06% change) - linmin: converged after 16 iterations. - iteration 17: trace = 4.654583872099873 (2.91782e-06% change) + iteration 15: trace = 4.65458439175692 (2.36376e-05% change) linmin: converged after 2 iterations. - iteration 18: trace = 4.654583818003333 (1.16222e-06% change) + iteration 16: trace = 4.654584007912184 (8.2466e-06% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.654583786952179 (6.67109e-07% change) + iteration 17: trace = 4.654583872099502 (2.91783e-06% change) linmin: converged after 2 iterations. - iteration 20: trace = 4.654583768788808 (3.90225e-07% change) + iteration 18: trace = 4.654583818003206 (1.16222e-06% change) linmin: converged after 2 iterations. - iteration 21: trace = 4.654583758229737 (2.26853e-07% change) + iteration 19: trace = 4.654583786952055 (6.67109e-07% change) + linmin: converged after 6 iterations. + iteration 20: trace = 4.65458376878888 (3.90221e-07% change) linmin: converged after 2 iterations. - iteration 22: trace = 4.65458375413065 (8.80656e-08% change) + iteration 21: trace = 4.654583758229818 (2.26853e-07% change) linmin: converged after 2 iterations. - iteration 23: trace = 4.654583752195744 (4.15699e-08% change) - linmin: converged after 4 iterations. - iteration 24: trace = 4.654583750968559 (2.63651e-08% change) - linmin: converged after 23 iterations. - iteration 25: trace = 4.654583749955047 (2.17745e-08% change) + iteration 22: trace = 4.654583754130688 (8.80665e-08% change) + linmin: converged after 3 iterations. + iteration 23: trace = 4.654583752195757 (4.15704e-08% change) + linmin: converged after 9 iterations. + iteration 24: trace = 4.654583750968563 (2.63653e-08% change) + linmin: converged after 21 iterations. + iteration 25: trace = 4.654583749955053 (2.17745e-08% change) linmin: converged after 4 iterations. - iteration 26: trace = 4.654583749144852 (1.74064e-08% change) - linmin: converged after 13 iterations. - iteration 27: trace = 4.654583748504241 (1.3763e-08% change) + iteration 26: trace = 4.654583749144853 (1.74065e-08% change) + linmin: converged after 11 iterations. + iteration 27: trace = 4.654583748504248 (1.37629e-08% change) linmin: converged after 4 iterations. - iteration 28: trace = 4.654583748161549 (7.36245e-09% change) - linmin: converged after 2 iterations. - iteration 29: trace = 4.654583748037946 (2.65552e-09% change) + iteration 28: trace = 4.65458374816155 (7.36258e-09% change) linmin: converged after 3 iterations. - iteration 30: trace = 4.654583747984042 (1.15807e-09% change) - linmin: converged after 6 iterations. - iteration 31: trace = 4.654583747952655 (6.74332e-10% change) - linmin: converged after 7 iterations. - iteration 32: trace = 4.654583747932773 (4.27146e-10% change) + iteration 29: trace = 4.654583748037949 (2.65546e-09% change) + linmin: converged after 4 iterations. + iteration 30: trace = 4.654583747984038 (1.15825e-09% change) + linmin: converged after 4 iterations. + iteration 31: trace = 4.654583747952652 (6.74294e-10% change) + linmin: converged after 4 iterations. + iteration 32: trace = 4.654583747932771 (4.27146e-10% change) + linmin: converged after 5 iterations. + iteration 33: trace = 4.654583747920531 (2.62947e-10% change) linmin: converged after 3 iterations. - iteration 33: trace = 4.65458374792053 (2.63043e-10% change) - linmin: converged after 2 iterations. - iteration 34: trace = 4.654583747914254 (1.34832e-10% change) + iteration 34: trace = 4.654583747914252 (1.34908e-10% change) linmin: converged after 4 iterations. - iteration 35: trace = 4.654583747911477 (5.96497e-11% change) + iteration 35: trace = 4.654583747911475 (5.96688e-11% change) Finished solving for bands 1 to 8 after 35 iterations. tefreqs:, 6, 0, 0.5, 0, 0.57735, 0.274155, 0.492434, 0.648615, 0.656803, 0.798817, 0.949956, 0.963485, 1.00797 -elapsed time for k point: 0.12481927871704102 +elapsed time for k point: 0.722165584564209 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.663405538594805 (0.126187% change) + iteration 1: trace = 4.663405538594725 (0.126187% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.661028794314987 (0.0509788% change) + iteration 2: trace = 4.661028794315087 (0.0509788% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.659462455612483 (0.0336106% change) + iteration 3: trace = 4.659462455612632 (0.0336106% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.658444596655317 (0.0218474% change) + iteration 4: trace = 4.658444596655599 (0.0218474% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.658018186978972 (0.0091539% change) + iteration 5: trace = 4.658018186979143 (0.0091539% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.657889867112027 (0.00275485% change) + iteration 6: trace = 4.657889867112118 (0.00275485% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.657833401920406 (0.00121226% change) + iteration 7: trace = 4.657833401920476 (0.00121226% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.657812047553676 (0.000458462% change) + iteration 8: trace = 4.657812047553699 (0.000458462% change) linmin: converged after 5 iterations. iteration 9: trace = 4.657804893687841 (0.000153589% change) linmin: converged after 2 iterations. - iteration 10: trace = 4.657803287529449 (3.44832e-05% change) - linmin: converged after 6 iterations. - iteration 11: trace = 4.657802747123332 (1.16022e-05% change) - linmin: converged after 4 iterations. - iteration 12: trace = 4.657802583154885 (3.5203e-06% change) - linmin: converged after 6 iterations. - iteration 13: trace = 4.657802512506884 (1.51677e-06% change) - linmin: converged after 4 iterations. - iteration 14: trace = 4.657802482770965 (6.38411e-07% change) - linmin: converged after 2 iterations. - iteration 15: trace = 4.657802459850075 (4.92097e-07% change) - linmin: converged after 4 iterations. - iteration 16: trace = 4.657802440944291 (4.05895e-07% change) - linmin: converged after 2 iterations. - iteration 17: trace = 4.657802424135108 (3.60882e-07% change) - linmin: converged after 2 iterations. - iteration 18: trace = 4.657802413141324 (2.36029e-07% change) + iteration 10: trace = 4.657803287529443 (3.44832e-05% change) + linmin: converged after 3 iterations. + iteration 11: trace = 4.657802747123325 (1.16022e-05% change) + linmin: converged after 3 iterations. + iteration 12: trace = 4.657802583154826 (3.5203e-06% change) + linmin: converged after 3 iterations. + iteration 13: trace = 4.657802512506777 (1.51677e-06% change) + linmin: converged after 19 iterations. + iteration 14: trace = 4.657802482770913 (6.3841e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.657802408226848 (1.05511e-07% change) + iteration 15: trace = 4.657802459850049 (4.92096e-07% change) + linmin: converged after 6 iterations. + iteration 16: trace = 4.657802440944289 (4.05894e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 4.657802405927233 (4.93712e-08% change) + iteration 17: trace = 4.657802424135102 (3.60882e-07% change) linmin: converged after 4 iterations. - iteration 21: trace = 4.65780240438896 (3.30257e-08% change) - linmin: converged after 17 iterations. - iteration 22: trace = 4.657802403523625 (1.85782e-08% change) - linmin: converged after 9 iterations. - iteration 23: trace = 4.657802403119733 (8.6713e-09% change) - linmin: converged after 13 iterations. - iteration 24: trace = 4.657802402939375 (3.87219e-09% change) - linmin: converged after 7 iterations. - iteration 25: trace = 4.657802402884992 (1.16755e-09% change) + iteration 18: trace = 4.657802413141312 (2.3603e-07% change) linmin: converged after 4 iterations. - iteration 26: trace = 4.657802402867801 (3.69092e-10% change) + iteration 19: trace = 4.65780240822683 (1.05511e-07% change) + linmin: converged after 22 iterations. + iteration 20: trace = 4.657802405927216 (4.93712e-08% change) linmin: converged after 4 iterations. - iteration 27: trace = 4.657802402862909 (1.0503e-10% change) + iteration 21: trace = 4.657802404388955 (3.30254e-08% change) + linmin: converged after 3 iterations. + iteration 22: trace = 4.657802403523622 (1.85782e-08% change) + linmin: converged after 5 iterations. + iteration 23: trace = 4.657802403119729 (8.67132e-09% change) + linmin: converged after 18 iterations. + iteration 24: trace = 4.657802402939372 (3.87215e-09% change) + linmin: converged after 12 iterations. + iteration 25: trace = 4.657802402884993 (1.16748e-09% change) + linmin: converged after 6 iterations. + iteration 26: trace = 4.657802402867802 (3.69092e-10% change) + linmin: converged after 3 iterations. + iteration 27: trace = 4.65780240286291 (1.05011e-10% change) linmin: converged after 3 iterations. - iteration 28: trace = 4.657802402861526 (2.96898e-11% change) + iteration 28: trace = 4.657802402861527 (2.96898e-11% change) Finished solving for bands 1 to 8 after 28 iterations. tefreqs:, 7, -0.0666667, 0.466667, 0, 0.581187, 0.276103, 0.493884, 0.623964, 0.680084, 0.79654, 0.952442, 0.963435, 1.00796 -elapsed time for k point: 0.10038304328918457 +elapsed time for k point: 0.576634407043457 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.672735728067781 (0.129732% change) + iteration 1: trace = 4.672735728063688 (0.129732% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.670213935696863 (0.0539828% change) - linmin: converged after 6 iterations. - iteration 3: trace = 4.668592631124202 (0.0347219% change) + iteration 2: trace = 4.670213935693525 (0.0539828% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.667637099611687 (0.0204693% change) + iteration 3: trace = 4.668592631121893 (0.0347219% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.667264545138847 (0.00798197% change) + iteration 4: trace = 4.667637099610609 (0.0204693% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.667162918369823 (0.00217746% change) + iteration 5: trace = 4.667264545138631 (0.00798197% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.667121297308879 (0.000891789% change) + iteration 6: trace = 4.667162918369607 (0.00217746% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.66710588950992 (0.000330136% change) - linmin: converged after 5 iterations. - iteration 9: trace = 4.667099608686737 (0.000134576% change) - linmin: converged after 3 iterations. - iteration 10: trace = 4.667097710975174 (4.06615e-05% change) + iteration 7: trace = 4.66712129730869 (0.000891789% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.667096867241803 (1.80783e-05% change) + iteration 8: trace = 4.667105889509807 (0.000330136% change) + linmin: converged after 6 iterations. + iteration 9: trace = 4.667099608686656 (0.000134576% change) + linmin: converged after 7 iterations. + iteration 10: trace = 4.667097710975093 (4.06615e-05% change) linmin: converged after 3 iterations. - iteration 12: trace = 4.667096564921188 (6.4777e-06% change) + iteration 11: trace = 4.667096867241733 (1.80783e-05% change) linmin: converged after 3 iterations. - iteration 13: trace = 4.667096423536345 (3.0294e-06% change) - linmin: converged after 2 iterations. - iteration 14: trace = 4.667096341918459 (1.74879e-06% change) - linmin: converged after 2 iterations. - iteration 15: trace = 4.667096252444997 (1.91711e-06% change) + iteration 12: trace = 4.667096564921129 (6.4777e-06% change) + linmin: converged after 4 iterations. + iteration 13: trace = 4.667096423536293 (3.0294e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 4.667096174501559 (1.67006e-06% change) + iteration 14: trace = 4.667096341918425 (1.74879e-06% change) + linmin: converged after 17 iterations. + iteration 15: trace = 4.667096252444979 (1.91711e-06% change) + linmin: converged after 9 iterations. + iteration 16: trace = 4.667096174501552 (1.67006e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 4.667096128228559 (9.91473e-07% change) + iteration 17: trace = 4.667096128228557 (9.91473e-07% change) linmin: converged after 2 iterations. - iteration 18: trace = 4.667096109588011 (3.99404e-07% change) + iteration 18: trace = 4.667096109588009 (3.99404e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.667096103668016 (1.26845e-07% change) + iteration 19: trace = 4.667096103668014 (1.26845e-07% change) linmin: converged after 4 iterations. - iteration 20: trace = 4.667096101434464 (4.78574e-08% change) + iteration 20: trace = 4.667096101434466 (4.78573e-08% change) linmin: converged after 4 iterations. - iteration 21: trace = 4.667096100309835 (2.4097e-08% change) - linmin: converged after 21 iterations. - iteration 22: trace = 4.667096099663391 (1.38511e-08% change) - linmin: converged after 23 iterations. - iteration 23: trace = 4.667096099284757 (8.11284e-09% change) + iteration 21: trace = 4.667096100309837 (2.4097e-08% change) + linmin: converged after 5 iterations. + iteration 22: trace = 4.667096099663393 (1.38511e-08% change) + linmin: converged after 2 iterations. + iteration 23: trace = 4.667096099284748 (8.11307e-09% change) linmin: converged after 3 iterations. - iteration 24: trace = 4.667096099089912 (4.17487e-09% change) - linmin: converged after 4 iterations. - iteration 25: trace = 4.667096099007758 (1.76028e-09% change) + iteration 24: trace = 4.667096099089914 (4.17464e-09% change) + linmin: converged after 5 iterations. + iteration 25: trace = 4.667096099007754 (1.76041e-09% change) + linmin: converged after 2 iterations. + iteration 26: trace = 4.667096098964766 (9.21083e-10% change) + linmin: converged after 2 iterations. + iteration 27: trace = 4.667096098939575 (5.39766e-10% change) linmin: converged after 6 iterations. - iteration 26: trace = 4.667096098964763 (9.21235e-10% change) - linmin: converged after 4 iterations. - iteration 27: trace = 4.667096098939575 (5.39709e-10% change) - linmin: converged after 3 iterations. - iteration 28: trace = 4.667096098919739 (4.25011e-10% change) - linmin: converged after 3 iterations. - iteration 29: trace = 4.667096098902278 (3.74123e-10% change) + iteration 28: trace = 4.667096098919733 (4.25145e-10% change) + linmin: converged after 9 iterations. + iteration 29: trace = 4.667096098902281 (3.73933e-10% change) linmin: converged after 3 iterations. - iteration 30: trace = 4.667096098892165 (2.16702e-10% change) - linmin: converged after 2 iterations. - iteration 31: trace = 4.667096098888666 (7.49617e-11% change) + iteration 30: trace = 4.667096098892163 (2.16797e-10% change) + linmin: converged after 6 iterations. + iteration 31: trace = 4.667096098888664 (7.49617e-11% change) Finished solving for bands 1 to 8 after 31 iterations. tefreqs:, 8, -0.133333, 0.433333, 0, 0.592546, 0.281494, 0.498189, 0.595471, 0.70467, 0.790197, 0.959226, 0.963379, 1.00792 -elapsed time for k point: 0.32219767570495605 +elapsed time for k point: 0.5544819831848145 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.68724409303374 (0.138258% change) + iteration 1: trace = 4.687244093033342 (0.138258% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.684501121648906 (0.058537% change) - linmin: converged after 5 iterations. - iteration 3: trace = 4.68286993057846 (0.0348271% change) + iteration 2: trace = 4.68450112164867 (0.058537% change) + linmin: converged after 10 iterations. + iteration 3: trace = 4.682869930578359 (0.0348271% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.682034068317714 (0.017851% change) + iteration 4: trace = 4.682034068317738 (0.017851% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.681730640009308 (0.0064809% change) + iteration 5: trace = 4.681730640009381 (0.0064809% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.681655106921903 (0.00161337% change) + iteration 6: trace = 4.681655106921975 (0.00161337% change) linmin: converged after 3 iterations. - iteration 7: trace = 4.681629472565953 (0.000547551% change) + iteration 7: trace = 4.681629472566017 (0.000547551% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.681621443725628 (0.000171497% change) + iteration 8: trace = 4.681621443725679 (0.000171497% change) linmin: converged after 5 iterations. - iteration 9: trace = 4.681618077223676 (7.19089e-05% change) + iteration 9: trace = 4.681618077223716 (7.19089e-05% change) linmin: converged after 2 iterations. - iteration 10: trace = 4.681616737997818 (2.86061e-05% change) + iteration 10: trace = 4.681616737997851 (2.86061e-05% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.681615858546149 (1.87852e-05% change) + iteration 11: trace = 4.681615858546173 (1.87852e-05% change) linmin: converged after 3 iterations. - iteration 12: trace = 4.681615429378741 (9.16708e-06% change) - linmin: converged after 3 iterations. - iteration 13: trace = 4.681615194362249 (5.01999e-06% change) + iteration 12: trace = 4.681615429378753 (9.16708e-06% change) + linmin: converged after 8 iterations. + iteration 13: trace = 4.681615194362259 (5.01999e-06% change) linmin: converged after 2 iterations. - iteration 14: trace = 4.681615039711974 (3.30335e-06% change) - linmin: converged after 4 iterations. - iteration 15: trace = 4.681614869241988 (3.64126e-06% change) - linmin: converged after 16 iterations. - iteration 16: trace = 4.68161472623034 (3.05475e-06% change) + iteration 14: trace = 4.681615039712025 (3.30335e-06% change) + linmin: converged after 13 iterations. + iteration 15: trace = 4.681614869242011 (3.64127e-06% change) + linmin: converged after 5 iterations. + iteration 16: trace = 4.681614726230269 (3.05475e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 4.681614658041417 (1.45653e-06% change) - linmin: converged after 3 iterations. - iteration 18: trace = 4.681614630400924 (5.90405e-07% change) + iteration 17: trace = 4.681614658041394 (1.45652e-06% change) linmin: converged after 10 iterations. - iteration 19: trace = 4.681614620951711 (2.01837e-07% change) - linmin: converged after 27 iterations. - iteration 20: trace = 4.68161461585685 (1.08827e-07% change) + iteration 18: trace = 4.681614630400899 (5.90405e-07% change) + linmin: converged after 37 iterations. + iteration 19: trace = 4.681614620951699 (2.01836e-07% change) + linmin: converged after 2 iterations. + iteration 20: trace = 4.681614615856844 (1.08827e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 4.681614612123162 (7.97521e-08% change) + iteration 21: trace = 4.681614612123169 (7.97519e-08% change) linmin: converged after 2 iterations. - iteration 22: trace = 4.681614608813802 (7.06884e-08% change) + iteration 22: trace = 4.681614608813798 (7.06887e-08% change) linmin: converged after 2 iterations. - iteration 23: trace = 4.68161460661389 (4.69905e-08% change) + iteration 23: trace = 4.681614606613888 (4.69904e-08% change) + linmin: converged after 3 iterations. + iteration 24: trace = 4.681614605684864 (1.98441e-08% change) linmin: converged after 3 iterations. - iteration 24: trace = 4.681614605684866 (1.98441e-08% change) + iteration 25: trace = 4.681614605285613 (8.52805e-09% change) + linmin: converged after 2 iterations. + iteration 26: trace = 4.681614605099327 (3.97911e-09% change) + linmin: converged after 13 iterations. + iteration 27: trace = 4.681614605024984 (1.58798e-09% change) linmin: converged after 4 iterations. - iteration 25: trace = 4.68161460528561 (8.52816e-09% change) + iteration 28: trace = 4.681614605000402 (5.25059e-10% change) linmin: converged after 3 iterations. - iteration 26: trace = 4.681614605099326 (3.97905e-09% change) - linmin: converged after 6 iterations. - iteration 27: trace = 4.681614605024981 (1.58802e-09% change) - linmin: converged after 6 iterations. - iteration 28: trace = 4.681614605000403 (5.24983e-10% change) + iteration 29: trace = 4.681614604988976 (2.4407e-10% change) linmin: converged after 4 iterations. - iteration 29: trace = 4.681614604988978 (2.44051e-10% change) + iteration 30: trace = 4.681614604983469 (1.17624e-10% change) linmin: converged after 5 iterations. - iteration 30: trace = 4.681614604983466 (1.17738e-10% change) - linmin: converged after 6 iterations. - iteration 31: trace = 4.681614604980838 (5.6137e-11% change) + iteration 31: trace = 4.681614604980835 (5.62698e-11% change) Finished solving for bands 1 to 8 after 31 iterations. tefreqs:, 9, -0.2, 0.4, 0, 0.61101, 0.288945, 0.505245, 0.568143, 0.726282, 0.780907, 0.962873, 0.969263, 1.00805 -elapsed time for k point: 0.2992730140686035 +elapsed time for k point: 0.5117769241333008 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.705683450233681 (0.150475% change) + iteration 1: trace = 4.70568345023703 (0.150475% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.702693967398481 (0.0635494% change) + iteration 2: trace = 4.70269396740059 (0.0635494% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.70107086068539 (0.0345204% change) + iteration 3: trace = 4.701070860686399 (0.0345204% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.700326710701948 (0.0158306% change) + iteration 4: trace = 4.700326710702802 (0.0158306% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.700066397544948 (0.00553835% change) + iteration 5: trace = 4.700066397545958 (0.00553835% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.699999664100516 (0.00141985% change) + iteration 6: trace = 4.699999664101608 (0.00141985% change) linmin: converged after 3 iterations. - iteration 7: trace = 4.6999786169586 (0.000447813% change) - linmin: converged after 4 iterations. - iteration 8: trace = 4.699972034548884 (0.000140052% change) + iteration 7: trace = 4.69997861695964 (0.000447813% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.69996900063083 (6.45519e-05% change) + iteration 8: trace = 4.699972034549861 (0.000140052% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.699967170929755 (3.89301e-05% change) + iteration 9: trace = 4.699969000631697 (6.45519e-05% change) linmin: converged after 5 iterations. - iteration 11: trace = 4.699965319406983 (3.93944e-05% change) - linmin: converged after 4 iterations. - iteration 12: trace = 4.699964030426728 (2.74253e-05% change) + iteration 10: trace = 4.699967170930496 (3.89301e-05% change) + linmin: converged after 5 iterations. + iteration 11: trace = 4.699965319407529 (3.93944e-05% change) + linmin: converged after 5 iterations. + iteration 12: trace = 4.699964030427122 (2.74253e-05% change) linmin: converged after 2 iterations. - iteration 13: trace = 4.699963193699679 (1.78028e-05% change) + iteration 13: trace = 4.699963193699963 (1.78028e-05% change) linmin: converged after 3 iterations. - iteration 14: trace = 4.69996256078505 (1.34664e-05% change) + iteration 14: trace = 4.699962560785234 (1.34664e-05% change) linmin: converged after 3 iterations. - iteration 15: trace = 4.699961832691017 (1.54915e-05% change) - linmin: converged after 5 iterations. - iteration 16: trace = 4.699961225600784 (1.29169e-05% change) + iteration 15: trace = 4.699961832691105 (1.54915e-05% change) linmin: converged after 3 iterations. - iteration 17: trace = 4.699960906583672 (6.78765e-06% change) + iteration 16: trace = 4.699961225600818 (1.29169e-05% change) + linmin: converged after 4 iterations. + iteration 17: trace = 4.699960906583683 (6.78765e-06% change) linmin: converged after 2 iterations. - iteration 18: trace = 4.699960737235763 (3.60318e-06% change) - linmin: converged after 5 iterations. - iteration 19: trace = 4.699960644725965 (1.96831e-06% change) + iteration 18: trace = 4.699960737235767 (3.60318e-06% change) linmin: converged after 2 iterations. - iteration 20: trace = 4.69996059288988 (1.1029e-06% change) - linmin: converged after 6 iterations. - iteration 21: trace = 4.699960564066774 (6.13263e-07% change) - linmin: converged after 16 iterations. - iteration 22: trace = 4.699960551853533 (2.59858e-07% change) - linmin: converged after 10 iterations. - iteration 23: trace = 4.699960547235491 (9.82571e-08% change) + iteration 19: trace = 4.699960644725966 (1.96831e-06% change) linmin: converged after 2 iterations. - iteration 24: trace = 4.699960545971041 (2.69034e-08% change) + iteration 20: trace = 4.699960592889884 (1.1029e-06% change) + linmin: converged after 2 iterations. + iteration 21: trace = 4.699960564066775 (6.13263e-07% change) linmin: converged after 3 iterations. - iteration 25: trace = 4.699960545396203 (1.22307e-08% change) - linmin: converged after 6 iterations. - iteration 26: trace = 4.699960545062297 (7.10443e-09% change) + iteration 22: trace = 4.699960551853536 (2.59858e-07% change) linmin: converged after 3 iterations. - iteration 27: trace = 4.699960544894044 (3.5799e-09% change) + iteration 23: trace = 4.699960547235489 (9.82571e-08% change) + linmin: converged after 2 iterations. + iteration 24: trace = 4.699960545971042 (2.69034e-08% change) + linmin: converged after 2 iterations. + iteration 25: trace = 4.699960545396197 (1.22308e-08% change) + linmin: converged after 6 iterations. + iteration 26: trace = 4.699960545062297 (7.10432e-09% change) + linmin: converged after 17 iterations. + iteration 27: trace = 4.699960544894045 (3.57986e-09% change) linmin: converged after 4 iterations. - iteration 28: trace = 4.699960544831159 (1.33799e-09% change) - linmin: converged after 11 iterations. - iteration 29: trace = 4.6999605448051 (5.54455e-10% change) + iteration 28: trace = 4.699960544831157 (1.33806e-09% change) + linmin: converged after 5 iterations. + iteration 29: trace = 4.699960544805093 (5.54549e-10% change) linmin: converged after 3 iterations. - iteration 30: trace = 4.699960544792849 (2.60654e-10% change) - linmin: converged after 2 iterations. - iteration 31: trace = 4.69996054478645 (1.36157e-10% change) + iteration 30: trace = 4.699960544792843 (2.60654e-10% change) linmin: converged after 4 iterations. - iteration 32: trace = 4.699960544782284 (8.86296e-11% change) + iteration 31: trace = 4.699960544786452 (1.35968e-10% change) + linmin: converged after 3 iterations. + iteration 32: trace = 4.699960544782281 (8.8743e-11% change) Finished solving for bands 1 to 8 after 32 iterations. tefreqs:, 10, -0.266667, 0.366667, 0, 0.635959, 0.29604, 0.514888, 0.544209, 0.744263, 0.76985, 0.962861, 0.978949, 1.00946 -elapsed time for k point: 0.11417722702026367 +elapsed time for k point: 0.5891118049621582 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.726091835507106 (0.165622% change) + iteration 1: trace = 4.726091835507038 (0.165622% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.722802797494394 (0.0696174% change) + iteration 2: trace = 4.722802797494285 (0.0696174% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.721109191088676 (0.0358666% change) + iteration 3: trace = 4.721109191088566 (0.0358666% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.72032520151121 (0.0166074% change) + iteration 4: trace = 4.720325201511085 (0.0166074% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.72002872799315 (0.00628098% change) + iteration 5: trace = 4.720028727993002 (0.00628098% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.719918630348262 (0.00233259% change) + iteration 6: trace = 4.719918630348108 (0.00233259% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.719865321786709 (0.00112944% change) + iteration 7: trace = 4.719865321786559 (0.00112944% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.719831657791618 (0.000713243% change) + iteration 8: trace = 4.719831657791466 (0.000713243% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.719807413356836 (0.000513673% change) - linmin: converged after 5 iterations. - iteration 10: trace = 4.719790508683381 (0.000358165% change) + iteration 9: trace = 4.71980741335668 (0.000513673% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.719779814606182 (0.00022658% change) + iteration 10: trace = 4.719790508683225 (0.000358165% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.719770348474473 (0.000200563% change) + iteration 11: trace = 4.719779814606032 (0.00022658% change) linmin: converged after 5 iterations. - iteration 13: trace = 4.719756280309288 (0.000298069% change) + iteration 12: trace = 4.719770348474322 (0.000200563% change) + linmin: converged after 5 iterations. + iteration 13: trace = 4.719756280309134 (0.000298069% change) large trace change predicted (0.000793235%) - linmin: converged after 4 iterations. - iteration 14: trace = 4.719718876296148 (0.000792502% change) - large trace change predicted (0.00173209%) linmin: converged after 5 iterations. - iteration 15: trace = 4.719637476239784 (0.0017247% change) + iteration 14: trace = 4.719718876296014 (0.000792502% change) + large trace change predicted (0.00173209%) + linmin: converged after 4 iterations. + iteration 15: trace = 4.719637476239666 (0.0017247% change) + linmin: converged after 10 iterations. + iteration 16: trace = 4.719538716018454 (0.00209256% change) linmin: converged after 7 iterations. - iteration 16: trace = 4.719538716018542 (0.00209256% change) + iteration 17: trace = 4.719446199525518 (0.00196031% change) linmin: converged after 5 iterations. - iteration 17: trace = 4.719446199526267 (0.00196031% change) + iteration 18: trace = 4.719342067174776 (0.00220648% change) linmin: converged after 4 iterations. - iteration 18: trace = 4.719342067175936 (0.00220648% change) - linmin: converged after 5 iterations. - iteration 19: trace = 4.719250145666872 (0.00194778% change) + iteration 19: trace = 4.719250145666389 (0.00194778% change) linmin: converged after 4 iterations. - iteration 20: trace = 4.719204779904011 (0.000961296% change) + iteration 20: trace = 4.719204779903466 (0.000961296% change) linmin: converged after 3 iterations. - iteration 21: trace = 4.719181996965549 (0.000482772% change) + iteration 21: trace = 4.719181996965342 (0.000482772% change) linmin: converged after 3 iterations. - iteration 22: trace = 4.719173491797681 (0.000180226% change) + iteration 22: trace = 4.719173491797492 (0.000180226% change) linmin: converged after 3 iterations. - iteration 23: trace = 4.719169509310166 (8.43895e-05% change) + iteration 23: trace = 4.719169509310038 (8.43895e-05% change) linmin: converged after 4 iterations. - iteration 24: trace = 4.719167458937846 (4.34477e-05% change) - linmin: converged after 5 iterations. - iteration 25: trace = 4.719165917312573 (3.26673e-05% change) + iteration 24: trace = 4.719167458937708 (4.34477e-05% change) linmin: converged after 4 iterations. - iteration 26: trace = 4.719165107645351 (1.7157e-05% change) - linmin: converged after 2 iterations. - iteration 27: trace = 4.719164862214882 (5.20072e-06% change) + iteration 25: trace = 4.719165917312441 (3.26673e-05% change) + linmin: converged after 4 iterations. + iteration 26: trace = 4.719165107645221 (1.7157e-05% change) + linmin: converged after 5 iterations. + iteration 27: trace = 4.719164862214758 (5.20072e-06% change) + linmin: converged after 24 iterations. + iteration 28: trace = 4.719164785195745 (1.63205e-06% change) + linmin: converged after 6 iterations. + iteration 29: trace = 4.719164760925828 (5.14284e-07% change) linmin: converged after 2 iterations. - iteration 28: trace = 4.719164785195874 (1.63205e-06% change) + iteration 30: trace = 4.719164750431597 (2.22375e-07% change) + linmin: converged after 4 iterations. + iteration 31: trace = 4.719164743983883 (1.36628e-07% change) linmin: converged after 2 iterations. - iteration 29: trace = 4.71916476092593 (5.14285e-07% change) + iteration 32: trace = 4.719164738003482 (1.26726e-07% change) linmin: converged after 2 iterations. - iteration 30: trace = 4.719164750431715 (2.22374e-07% change) - linmin: converged after 4 iterations. - iteration 31: trace = 4.719164743984006 (1.36628e-07% change) + iteration 33: trace = 4.719164732535467 (1.15868e-07% change) linmin: converged after 3 iterations. - iteration 32: trace = 4.71916473800363 (1.26725e-07% change) + iteration 34: trace = 4.719164729193493 (7.08171e-08% change) linmin: converged after 2 iterations. - iteration 33: trace = 4.719164732535607 (1.15868e-07% change) - linmin: converged after 3 iterations. - iteration 34: trace = 4.719164729193626 (7.08172e-08% change) - linmin: converged after 18 iterations. - iteration 35: trace = 4.719164727750008 (3.05905e-08% change) - linmin: converged after 3 iterations. - iteration 36: trace = 4.719164727251828 (1.05565e-08% change) + iteration 35: trace = 4.719164727749883 (3.05904e-08% change) + linmin: converged after 2 iterations. + iteration 36: trace = 4.719164727251705 (1.05565e-08% change) linmin: converged after 2 iterations. - iteration 37: trace = 4.71916472698585 (5.63611e-09% change) + iteration 37: trace = 4.719164726985723 (5.63621e-09% change) linmin: converged after 2 iterations. - iteration 38: trace = 4.719164726837913 (3.13483e-09% change) + iteration 38: trace = 4.719164726837792 (3.1347e-09% change) + linmin: converged after 12 iterations. + iteration 39: trace = 4.719164726708735 (2.73474e-09% change) + linmin: converged after 7 iterations. + iteration 40: trace = 4.719164726550141 (3.36064e-09% change) + linmin: converged after 5 iterations. + iteration 41: trace = 4.719164726298249 (5.33764e-09% change) + linmin: converged after 6 iterations. + iteration 42: trace = 4.71916472585322 (9.43025e-09% change) linmin: converged after 4 iterations. - iteration 39: trace = 4.719164726708856 (2.73474e-09% change) - linmin: converged after 3 iterations. - iteration 40: trace = 4.71916472655026 (3.36068e-09% change) - linmin: converged after 3 iterations. - iteration 41: trace = 4.719164726298359 (5.33782e-09% change) + iteration 43: trace = 4.719164725066964 (1.66609e-08% change) + linmin: converged after 4 iterations. + iteration 44: trace = 4.719164723722669 (2.84859e-08% change) + linmin: converged after 23 iterations. + iteration 45: trace = 4.719164722420009 (2.76036e-08% change) + linmin: converged after 9 iterations. + iteration 46: trace = 4.719164721562645 (1.81677e-08% change) + linmin: converged after 29 iterations. + iteration 47: trace = 4.719164720988552 (1.21652e-08% change) linmin: converged after 5 iterations. - iteration 42: trace = 4.7191647258533 (9.43089e-09% change) - linmin: converged after 15 iterations. - iteration 43: trace = 4.719164725066989 (1.66621e-08% change) + iteration 48: trace = 4.71916472062323 (7.74124e-09% change) + linmin: converged after 18 iterations. + iteration 49: trace = 4.719164720382047 (5.11072e-09% change) + linmin: converged after 2 iterations. + iteration 50: trace = 4.719164720281921 (2.12167e-09% change) linmin: converged after 4 iterations. - iteration 44: trace = 4.719164723722607 (2.84877e-08% change) - linmin: converged after 19 iterations. - iteration 45: trace = 4.719164722419896 (2.76047e-08% change) + iteration 51: trace = 4.719164720241513 (8.56265e-10% change) linmin: converged after 6 iterations. - iteration 46: trace = 4.719164721562548 (1.81674e-08% change) - linmin: converged after 16 iterations. - iteration 47: trace = 4.719164720988488 (1.21644e-08% change) - linmin: converged after 2 iterations. - iteration 48: trace = 4.719164720623203 (7.74045e-09% change) - linmin: converged after 19 iterations. - iteration 49: trace = 4.719164720382039 (5.11032e-09% change) - linmin: converged after 15 iterations. - iteration 50: trace = 4.719164720281916 (2.12162e-09% change) - linmin: converged after 14 iterations. - iteration 51: trace = 4.719164720241514 (8.56133e-10% change) - linmin: converged after 2 iterations. iteration 52: trace = 4.719164720225399 (3.41463e-10% change) linmin: converged after 3 iterations. - iteration 53: trace = 4.719164720218772 (1.4044e-10% change) + iteration 53: trace = 4.719164720218769 (1.40477e-10% change) linmin: converged after 3 iterations. - iteration 54: trace = 4.719164720216029 (5.81182e-11% change) + iteration 54: trace = 4.71916472021603 (5.80429e-11% change) Finished solving for bands 1 to 8 after 54 iterations. tefreqs:, 11, -0.333333, 0.333333, 0, 0.666667, 0.299305, 0.526635, 0.526971, 0.757838, 0.758439, 0.962922, 0.983456, 1.01518 -elapsed time for k point: 0.5063040256500244 +elapsed time for k point: 2.895876407623291 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.692944380121553 (0.970793% change) + iteration 1: trace = 4.692944379891523 (0.970793% change) linmin: converged after 5 iterations. - iteration 2: trace = 4.672476472685538 (0.437095% change) + iteration 2: trace = 4.672476472561108 (0.437095% change) linmin: converged after 5 iterations. - iteration 3: trace = 4.661345041534262 (0.238518% change) + iteration 3: trace = 4.661345041477657 (0.238518% change) linmin: converged after 5 iterations. - iteration 4: trace = 4.656898551867178 (0.0954362% change) + iteration 4: trace = 4.656898551843586 (0.0954362% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.655008764246738 (0.0405886% change) + iteration 5: trace = 4.655008764237149 (0.0405886% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.654399336084339 (0.0130927% change) + iteration 6: trace = 4.654399336080442 (0.0130927% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.654116590782666 (0.00607498% change) + iteration 7: trace = 4.654116590781353 (0.00607498% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.654018455428814 (0.00210859% change) + iteration 8: trace = 4.654018455428288 (0.00210859% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.653979714231529 (0.000832428% change) + iteration 9: trace = 4.653979714231328 (0.000832428% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.653965914128197 (0.000296523% change) + iteration 10: trace = 4.653965914128123 (0.000296523% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.653960270293227 (0.000121269% change) + iteration 11: trace = 4.653960270293195 (0.000121269% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.653958279342827 (4.27797e-05% change) + iteration 12: trace = 4.653958279342811 (4.27797e-05% change) linmin: converged after 5 iterations. - iteration 13: trace = 4.65395753485975 (1.59968e-05% change) - linmin: converged after 18 iterations. - iteration 14: trace = 4.653957210162049 (6.97681e-06% change) + iteration 13: trace = 4.653957534859742 (1.59968e-05% change) linmin: converged after 2 iterations. - iteration 15: trace = 4.653957025852145 (3.96028e-06% change) - linmin: converged after 5 iterations. - iteration 16: trace = 4.653956928560638 (2.09051e-06% change) + iteration 14: trace = 4.653957210162043 (6.97681e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 4.653956875769971 (1.13432e-06% change) - linmin: converged after 32 iterations. - iteration 18: trace = 4.653956841201482 (7.42776e-07% change) - linmin: converged after 5 iterations. - iteration 19: trace = 4.653956819085463 (4.75209e-07% change) - linmin: converged after 3 iterations. - iteration 20: trace = 4.65395680993505 (1.96616e-07% change) + iteration 15: trace = 4.653957025852098 (3.96028e-06% change) linmin: converged after 2 iterations. - iteration 21: trace = 4.653956806517475 (7.34337e-08% change) - linmin: converged after 3 iterations. - iteration 22: trace = 4.653956805199018 (2.83298e-08% change) + iteration 16: trace = 4.653956928560724 (2.09051e-06% change) + linmin: converged after 2 iterations. + iteration 17: trace = 4.653956875769934 (1.13432e-06% change) + linmin: converged after 4 iterations. + iteration 18: trace = 4.653956841201479 (7.42776e-07% change) + linmin: converged after 4 iterations. + iteration 19: trace = 4.653956819085471 (4.75209e-07% change) + linmin: converged after 4 iterations. + iteration 20: trace = 4.65395680993506 (1.96616e-07% change) linmin: converged after 2 iterations. - iteration 23: trace = 4.653956804663047 (1.15164e-08% change) + iteration 21: trace = 4.653956806517484 (7.34338e-08% change) + linmin: converged after 2 iterations. + iteration 22: trace = 4.653956805199019 (2.833e-08% change) + linmin: converged after 12 iterations. + iteration 23: trace = 4.653956804663054 (1.15163e-08% change) + linmin: converged after 4 iterations. + iteration 24: trace = 4.65395680436798 (6.34029e-09% change) linmin: converged after 15 iterations. - iteration 24: trace = 4.653956804367977 (6.34021e-09% change) + iteration 25: trace = 4.653956804189203 (3.8414e-09% change) linmin: converged after 3 iterations. - iteration 25: trace = 4.6539568041892 (3.8414e-09% change) - linmin: converged after 3 iterations. - iteration 26: trace = 4.653956804095571 (2.0118e-09% change) - linmin: converged after 6 iterations. - iteration 27: trace = 4.653956804061927 (7.22916e-10% change) + iteration 26: trace = 4.653956804095573 (2.01184e-09% change) linmin: converged after 4 iterations. - iteration 28: trace = 4.653956804052049 (2.12256e-10% change) + iteration 27: trace = 4.653956804061928 (7.22935e-10% change) linmin: converged after 4 iterations. - iteration 29: trace = 4.653956804049409 (5.67188e-11% change) + iteration 28: trace = 4.653956804052052 (2.12218e-10% change) + linmin: converged after 16 iterations. + iteration 29: trace = 4.653956804049414 (5.66806e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 12, -0.266667, 0.266667, 0, 0.533333, 0.280656, 0.522942, 0.556626, 0.735071, 0.77423, 0.95812, 0.968138, 0.99842 -elapsed time for k point: 0.10408735275268555 +elapsed time for k point: 0.7726953029632568 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.588920978573792 (0.874534% change) + iteration 1: trace = 4.588920978579226 (0.874534% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.57524986061685 (0.29836% change) + iteration 2: trace = 4.575249860620828 (0.29836% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.569227615778968 (0.131713% change) + iteration 3: trace = 4.569227615780713 (0.131713% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.567129923726264 (0.0459197% change) + iteration 4: trace = 4.567129923727054 (0.0459197% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.566231478753043 (0.0196739% change) + iteration 5: trace = 4.566231478753193 (0.0196739% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.565933792276756 (0.00651952% change) + iteration 6: trace = 4.565933792276808 (0.00651952% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.565803133406289 (0.00286164% change) + iteration 7: trace = 4.5658031334063 (0.00286164% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.565757220078057 (0.0010056% change) + iteration 8: trace = 4.565757220078056 (0.0010056% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.565743625954827 (0.000297741% change) + iteration 9: trace = 4.565743625954828 (0.000297741% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.565739612896303 (8.7895e-05% change) + iteration 10: trace = 4.565739612896301 (8.7895e-05% change) + linmin: converged after 4 iterations. + iteration 11: trace = 4.565738200055287 (3.09444e-05% change) linmin: converged after 5 iterations. - iteration 11: trace = 4.565738200055284 (3.09444e-05% change) + iteration 12: trace = 4.565737746810891 (9.92708e-06% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.565737746810886 (9.92708e-06% change) - linmin: converged after 2 iterations. - iteration 13: trace = 4.565737597483533 (3.27061e-06% change) - linmin: converged after 14 iterations. - iteration 14: trace = 4.565737552537147 (9.84428e-07% change) - linmin: converged after 3 iterations. - iteration 15: trace = 4.565737539290476 (2.90132e-07% change) + iteration 13: trace = 4.565737597483526 (3.27061e-06% change) linmin: converged after 4 iterations. - iteration 16: trace = 4.565737535646699 (7.9807e-08% change) - linmin: converged after 20 iterations. - iteration 17: trace = 4.565737534603478 (2.28489e-08% change) - linmin: converged after 2 iterations. - iteration 18: trace = 4.565737534315073 (6.31672e-09% change) - linmin: converged after 3 iterations. - iteration 19: trace = 4.565737534206799 (2.37145e-09% change) - linmin: converged after 10 iterations. - iteration 20: trace = 4.565737534143935 (1.37687e-09% change) + iteration 14: trace = 4.565737552537143 (9.84428e-07% change) linmin: converged after 4 iterations. - iteration 21: trace = 4.565737534100022 (9.61782e-10% change) + iteration 15: trace = 4.565737539290493 (2.90132e-07% change) linmin: converged after 4 iterations. - iteration 22: trace = 4.565737534070944 (6.36876e-10% change) - linmin: converged after 9 iterations. - iteration 23: trace = 4.565737534052837 (3.96591e-10% change) + iteration 16: trace = 4.565737535646703 (7.98072e-08% change) linmin: converged after 3 iterations. - iteration 24: trace = 4.565737534041937 (2.38729e-10% change) + iteration 17: trace = 4.565737534603482 (2.28489e-08% change) + linmin: converged after 2 iterations. + iteration 18: trace = 4.565737534315073 (6.31682e-09% change) + linmin: converged after 9 iterations. + iteration 19: trace = 4.565737534206801 (2.37139e-09% change) + linmin: converged after 9 iterations. + iteration 20: trace = 4.56573753414394 (1.37679e-09% change) + linmin: converged after 4 iterations. + iteration 21: trace = 4.565737534100022 (9.61898e-10% change) linmin: converged after 4 iterations. - iteration 25: trace = 4.565737534035818 (1.34032e-10% change) + iteration 22: trace = 4.565737534070951 (6.3674e-10% change) + linmin: converged after 6 iterations. + iteration 23: trace = 4.565737534052835 (3.96766e-10% change) + linmin: converged after 3 iterations. + iteration 24: trace = 4.565737534041939 (2.38651e-10% change) + linmin: converged after 3 iterations. + iteration 25: trace = 4.56573753403582 (1.34013e-10% change) linmin: converged after 2 iterations. - iteration 26: trace = 4.565737534032805 (6.5985e-11% change) + iteration 26: trace = 4.565737534032807 (6.60044e-11% change) Finished solving for bands 1 to 8 after 26 iterations. tefreqs:, 13, -0.2, 0.2, 0, 0.4, 0.227959, 0.557659, 0.592002, 0.715363, 0.778635, 0.930406, 0.931674, 1.00032 -elapsed time for k point: 0.09349775314331055 +elapsed time for k point: 0.6736359596252441 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.508620212892414 (0.753199% change) + iteration 1: trace = 4.508620212892166 (0.753199% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.499716957737204 (0.197667% change) + iteration 2: trace = 4.499716957737281 (0.197667% change) linmin: converged after 3 iterations. - iteration 3: trace = 4.49666086179891 (0.0679406% change) + iteration 3: trace = 4.49666086179896 (0.0679406% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.495746516235467 (0.0203359% change) + iteration 4: trace = 4.49574651623554 (0.0203359% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.495430397031072 (0.00703176% change) + iteration 5: trace = 4.495430397031109 (0.00703176% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.495345271640691 (0.00189362% change) + iteration 6: trace = 4.495345271640709 (0.00189362% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.495315544672331 (0.000661286% change) - linmin: converged after 5 iterations. - iteration 8: trace = 4.49530364914899 (0.000264621% change) - linmin: converged after 5 iterations. - iteration 9: trace = 4.495300564167793 (6.86268e-05% change) + iteration 7: trace = 4.495315544672334 (0.000661286% change) + linmin: converged after 4 iterations. + iteration 8: trace = 4.495303649148999 (0.000264621% change) + linmin: converged after 3 iterations. + iteration 9: trace = 4.495300564167787 (6.86268e-05% change) linmin: converged after 3 iterations. iteration 10: trace = 4.495299803160996 (1.69289e-05% change) linmin: converged after 2 iterations. - iteration 11: trace = 4.495299629871558 (3.8549e-06% change) - linmin: converged after 13 iterations. - iteration 12: trace = 4.495299593694353 (8.04778e-07% change) - linmin: converged after 7 iterations. + iteration 11: trace = 4.495299629871562 (3.8549e-06% change) + linmin: converged after 4 iterations. + iteration 12: trace = 4.495299593694355 (8.04779e-07% change) + linmin: converged after 12 iterations. iteration 13: trace = 4.495299585129779 (1.90523e-07% change) + linmin: converged after 2 iterations. + iteration 14: trace = 4.495299582963901 (4.8181e-08% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.495299582963899 (4.8181e-08% change) - linmin: converged after 3 iterations. - iteration 15: trace = 4.495299582144044 (1.8238e-08% change) + iteration 15: trace = 4.49529958214405 (1.8238e-08% change) + linmin: converged after 13 iterations. + iteration 16: trace = 4.495299581549299 (1.32305e-08% change) linmin: converged after 4 iterations. - iteration 16: trace = 4.495299581549301 (1.32303e-08% change) - linmin: converged after 5 iterations. - iteration 17: trace = 4.495299580823794 (1.61393e-08% change) + iteration 17: trace = 4.495299580823787 (1.61393e-08% change) + linmin: converged after 4 iterations. + iteration 18: trace = 4.495299579922 (2.00607e-08% change) linmin: converged after 3 iterations. - iteration 18: trace = 4.495299579922002 (2.00608e-08% change) + iteration 19: trace = 4.495299579325446 (1.32706e-08% change) linmin: converged after 4 iterations. - iteration 19: trace = 4.495299579325446 (1.32707e-08% change) + iteration 20: trace = 4.495299579065505 (5.7825e-09% change) linmin: converged after 4 iterations. - iteration 20: trace = 4.4952995790655 (5.78263e-09% change) - linmin: converged after 3 iterations. - iteration 21: trace = 4.495299578960947 (2.32583e-09% change) - linmin: converged after 2 iterations. - iteration 22: trace = 4.49529957891384 (1.04792e-09% change) + iteration 21: trace = 4.495299578960951 (2.32584e-09% change) + linmin: converged after 12 iterations. + iteration 22: trace = 4.495299578913846 (1.04788e-09% change) + linmin: converged after 6 iterations. + iteration 23: trace = 4.495299578893935 (4.42933e-10% change) linmin: converged after 3 iterations. - iteration 23: trace = 4.495299578893932 (4.42854e-10% change) - linmin: converged after 7 iterations. - iteration 24: trace = 4.495299578886664 (1.61679e-10% change) - linmin: converged after 14 iterations. - iteration 25: trace = 4.495299578884342 (5.1667e-11% change) + iteration 24: trace = 4.495299578886664 (1.61738e-10% change) + linmin: converged after 4 iterations. + iteration 25: trace = 4.495299578884341 (5.16868e-11% change) Finished solving for bands 1 to 8 after 25 iterations. tefreqs:, 14, -0.133333, 0.133333, 0, 0.266667, 0.157628, 0.611565, 0.627491, 0.703542, 0.775273, 0.887377, 0.887503, 1.01567 -elapsed time for k point: 0.08976411819458008 +elapsed time for k point: 1.2769114971160889 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.473866004791003 (0.70844% change) + iteration 1: trace = 4.473866004790167 (0.70844% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.466337931880181 (0.168409% change) + iteration 2: trace = 4.466337931879858 (0.168409% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.464014970093519 (0.052024% change) + iteration 3: trace = 4.464014970093421 (0.052024% change) linmin: converged after 3 iterations. - iteration 4: trace = 4.463224313439734 (0.0177134% change) + iteration 4: trace = 4.463224313439671 (0.0177134% change) linmin: converged after 3 iterations. - iteration 5: trace = 4.462870601137276 (0.00792535% change) + iteration 5: trace = 4.462870601137229 (0.00792535% change) linmin: converged after 3 iterations. - iteration 6: trace = 4.462724153332465 (0.00328152% change) + iteration 6: trace = 4.462724153332439 (0.00328152% change) linmin: converged after 3 iterations. - iteration 7: trace = 4.462635338597407 (0.00199017% change) - linmin: converged after 4 iterations. - iteration 8: trace = 4.46258977672776 (0.00102097% change) + iteration 7: trace = 4.462635338597384 (0.00199017% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.462576102002984 (0.000306431% change) + iteration 8: trace = 4.462589776727746 (0.00102097% change) linmin: converged after 5 iterations. - iteration 10: trace = 4.462571864667401 (9.49527e-05% change) - linmin: converged after 6 iterations. - iteration 11: trace = 4.462570546979999 (2.95275e-05% change) + iteration 9: trace = 4.46257610200297 (0.000306431% change) + linmin: converged after 5 iterations. + iteration 10: trace = 4.462571864667398 (9.49527e-05% change) + linmin: converged after 5 iterations. + iteration 11: trace = 4.462570546979986 (2.95275e-05% change) linmin: converged after 3 iterations. - iteration 12: trace = 4.462570139814236 (9.12402e-06% change) + iteration 12: trace = 4.462570139814225 (9.12402e-06% change) linmin: converged after 2 iterations. - iteration 13: trace = 4.462570010886536 (2.88909e-06% change) - linmin: converged after 3 iterations. - iteration 14: trace = 4.462569981202181 (6.65185e-07% change) + iteration 13: trace = 4.46257001088653 (2.88909e-06% change) + linmin: converged after 9 iterations. + iteration 14: trace = 4.462569981202175 (6.65185e-07% change) linmin: converged after 4 iterations. - iteration 15: trace = 4.462569970590494 (2.37793e-07% change) + iteration 15: trace = 4.46256997059049 (2.37793e-07% change) linmin: converged after 4 iterations. - iteration 16: trace = 4.462569966989752 (8.06876e-08% change) - linmin: converged after 3 iterations. - iteration 17: trace = 4.462569964422022 (5.75393e-08% change) - linmin: converged after 2 iterations. - iteration 18: trace = 4.462569961021073 (7.62105e-08% change) + iteration 16: trace = 4.462569966989745 (8.06877e-08% change) + linmin: converged after 30 iterations. + iteration 17: trace = 4.462569964422014 (5.75393e-08% change) + linmin: converged after 7 iterations. + iteration 18: trace = 4.462569961021072 (7.62104e-08% change) large trace change predicted (1.59484e-07%) - linmin: converged after 6 iterations. - iteration 19: trace = 4.462569953904014 (1.59483e-07% change) - linmin: converged after 9 iterations. - iteration 20: trace = 4.46256994368323 (2.29034e-07% change) - linmin: converged after 3 iterations. - iteration 21: trace = 4.462569934609512 (2.03329e-07% change) linmin: converged after 4 iterations. - iteration 22: trace = 4.462569927927922 (1.49725e-07% change) + iteration 19: trace = 4.462569953904013 (1.59483e-07% change) + linmin: converged after 9 iterations. + iteration 20: trace = 4.462569943683237 (2.29033e-07% change) + linmin: converged after 2 iterations. + iteration 21: trace = 4.46256993460952 (2.03329e-07% change) + linmin: converged after 2 iterations. + iteration 22: trace = 4.462569927927915 (1.49725e-07% change) linmin: converged after 4 iterations. - iteration 23: trace = 4.462569924053909 (8.68113e-08% change) + iteration 23: trace = 4.462569924053907 (8.68111e-08% change) linmin: converged after 4 iterations. - iteration 24: trace = 4.462569921863484 (4.90844e-08% change) - linmin: converged after 6 iterations. - iteration 25: trace = 4.462569921105946 (1.69754e-08% change) - linmin: converged after 5 iterations. - iteration 26: trace = 4.462569920846201 (5.82051e-09% change) - linmin: converged after 8 iterations. - iteration 27: trace = 4.462569920755987 (2.02157e-09% change) - linmin: converged after 12 iterations. - iteration 28: trace = 4.462569920708031 (1.07463e-09% change) + iteration 24: trace = 4.462569921863489 (4.90842e-08% change) linmin: converged after 4 iterations. - iteration 29: trace = 4.462569920679469 (6.40036e-10% change) - linmin: converged after 3 iterations. - iteration 30: trace = 4.462569920665278 (3.17988e-10% change) + iteration 25: trace = 4.462569921105944 (1.69755e-08% change) linmin: converged after 17 iterations. - iteration 31: trace = 4.4625699206614 (8.69157e-11% change) + iteration 26: trace = 4.462569920846197 (5.82057e-09% change) + linmin: converged after 9 iterations. + iteration 27: trace = 4.462569920755987 (2.02147e-09% change) + linmin: converged after 10 iterations. + iteration 28: trace = 4.462569920708033 (1.07459e-09% change) + linmin: converged after 9 iterations. + iteration 29: trace = 4.462569920679466 (6.40135e-10% change) + linmin: converged after 5 iterations. + iteration 30: trace = 4.462569920665278 (3.17948e-10% change) + linmin: converged after 6 iterations. + iteration 31: trace = 4.462569920661402 (8.6856e-11% change) Finished solving for bands 1 to 8 after 31 iterations. tefreqs:, 15, -0.0666667, 0.0666667, 0, 0.133333, 0.0801245, 0.65125, 0.670687, 0.706804, 0.763085, 0.844811, 0.846761, 1.03423 -elapsed time for k point: 0.11091160774230957 +elapsed time for k point: 1.3459053039550781 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.47865855560369 (0.729587% change) + iteration 1: trace = 4.478658555603234 (0.729587% change) linmin: converged after 5 iterations. - iteration 2: trace = 4.469039616061894 (0.215004% change) + iteration 2: trace = 4.469039616061645 (0.215004% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.465022814409071 (0.0899211% change) + iteration 3: trace = 4.465022814409098 (0.0899211% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.462099683144033 (0.0654888% change) + iteration 4: trace = 4.46209968314416 (0.0654888% change) linmin: converged after 5 iterations. - iteration 5: trace = 4.460047398383344 (0.0460043% change) + iteration 5: trace = 4.46004739838343 (0.0460043% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.459144908738621 (0.020237% change) + iteration 6: trace = 4.459144908738708 (0.020237% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.458741257123136 (0.00905263% change) + iteration 7: trace = 4.458741257123237 (0.00905263% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.458626601085369 (0.00257152% change) - linmin: converged after 5 iterations. - iteration 9: trace = 4.458596309902293 (0.000679386% change) - linmin: converged after 5 iterations. - iteration 10: trace = 4.458587755438463 (0.000191865% change) + iteration 8: trace = 4.458626601085457 (0.00257152% change) + linmin: converged after 4 iterations. + iteration 9: trace = 4.45859630990237 (0.000679386% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.458585207924791 (5.71372e-05% change) + iteration 10: trace = 4.458587755438534 (0.000191865% change) + linmin: converged after 5 iterations. + iteration 11: trace = 4.458585207924873 (5.71372e-05% change) linmin: converged after 2 iterations. - iteration 12: trace = 4.458584490013294 (1.61018e-05% change) - linmin: converged after 3 iterations. - iteration 13: trace = 4.458584277334562 (4.7701e-06% change) + iteration 12: trace = 4.458584490013369 (1.61018e-05% change) + linmin: converged after 20 iterations. + iteration 13: trace = 4.458584277334642 (4.7701e-06% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.458584200805784 (1.71644e-06% change) - linmin: converged after 3 iterations. - iteration 15: trace = 4.458584152120213 (1.09195e-06% change) + iteration 14: trace = 4.458584200805816 (1.71644e-06% change) + linmin: converged after 7 iterations. + iteration 15: trace = 4.458584152120324 (1.09195e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 4.458584133462059 (4.18477e-07% change) + iteration 16: trace = 4.45858413346214 (4.18478e-07% change) linmin: converged after 2 iterations. - iteration 17: trace = 4.458584124789079 (1.94523e-07% change) - linmin: converged after 3 iterations. - iteration 18: trace = 4.458584118093341 (1.50176e-07% change) + iteration 17: trace = 4.458584124789168 (1.94523e-07% change) + linmin: converged after 4 iterations. + iteration 18: trace = 4.45858411809343 (1.50176e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.458584108088935 (2.24385e-07% change) + iteration 19: trace = 4.458584108089051 (2.24385e-07% change) linmin: converged after 2 iterations. - iteration 20: trace = 4.458584093759725 (3.21385e-07% change) - linmin: converged after 6 iterations. - iteration 21: trace = 4.45858407013488 (5.29873e-07% change) + iteration 20: trace = 4.458584093759836 (3.21385e-07% change) + linmin: converged after 2 iterations. + iteration 21: trace = 4.458584070134995 (5.29873e-07% change) large trace change predicted (1.49557e-06%) - linmin: converged after 14 iterations. - iteration 22: trace = 4.458584003453388 (1.49558e-06% change) + linmin: converged after 18 iterations. + iteration 22: trace = 4.458584003453497 (1.49558e-06% change) large trace change predicted (5.07375e-06%) linmin: converged after 3 iterations. - iteration 23: trace = 4.458583777244318 (5.07356e-06% change) + iteration 23: trace = 4.458583777244648 (5.07356e-06% change) near maximum in trace - linmin: converged after 12 iterations. - iteration 24: trace = 4.458459758086347 (0.00278162% change) - linmin: converged after 7 iterations. - iteration 25: trace = 4.45845809310336 (3.73444e-05% change) + linmin: converged after 14 iterations. + iteration 24: trace = 4.458459758258259 (0.00278162% change) + linmin: converged after 8 iterations. + iteration 25: trace = 4.458458093271729 (3.73444e-05% change) + linmin: converged after 5 iterations. + iteration 26: trace = 4.458456431479314 (3.72728e-05% change) + linmin: converged after 4 iterations. + iteration 27: trace = 4.458454776914217 (3.71107e-05% change) linmin: converged after 4 iterations. - iteration 26: trace = 4.458456431314518 (3.72727e-05% change) + iteration 28: trace = 4.458453129860116 (3.69423e-05% change) linmin: converged after 7 iterations. - iteration 27: trace = 4.458454776753626 (3.71106e-05% change) + iteration 29: trace = 4.458451488445268 (3.68158e-05% change) linmin: converged after 4 iterations. - iteration 28: trace = 4.45845312970436 (3.69422e-05% change) - linmin: converged after 5 iterations. - iteration 29: trace = 4.458451488295024 (3.68157e-05% change) - linmin: converged after 8 iterations. - iteration 30: trace = 4.458449849512655 (3.67568e-05% change) - linmin: converged after 5 iterations. - iteration 31: trace = 4.458448209807987 (3.67775e-05% change) + iteration 30: trace = 4.458449849656692 (3.67569e-05% change) linmin: converged after 5 iterations. - iteration 32: trace = 4.458446565441435 (3.6882e-05% change) + iteration 31: trace = 4.458448209945043 (3.67776e-05% change) + linmin: converged after 7 iterations. + iteration 32: trace = 4.458446565570727 (3.68822e-05% change) linmin: converged after 6 iterations. - iteration 33: trace = 4.458444912674558 (3.70705e-05% change) + iteration 33: trace = 4.458444912795196 (3.70707e-05% change) + linmin: converged after 6 iterations. + iteration 34: trace = 4.458443247983713 (3.73406e-05% change) linmin: converged after 5 iterations. - iteration 34: trace = 4.458443247872638 (3.73404e-05% change) - linmin: converged after 10 iterations. - iteration 35: trace = 4.458441567558344 (3.76884e-05% change) - linmin: converged after 10 iterations. - iteration 36: trace = 4.458439868437202 (3.81102e-05% change) - linmin: converged after 8 iterations. - iteration 37: trace = 4.458438147422839 (3.86013e-05% change) + iteration 35: trace = 4.458441567658865 (3.76886e-05% change) + linmin: converged after 6 iterations. + iteration 36: trace = 4.458439868528528 (3.81104e-05% change) linmin: converged after 6 iterations. - iteration 38: trace = 4.458436401632463 (3.9157e-05% change) + iteration 37: trace = 4.458438147500575 (3.86016e-05% change) + linmin: converged after 13 iterations. + iteration 38: trace = 4.458436401699788 (3.91572e-05% change) linmin: converged after 8 iterations. - iteration 39: trace = 4.458434628420673 (3.97721e-05% change) + iteration 39: trace = 4.458434628472027 (3.97724e-05% change) + linmin: converged after 9 iterations. + iteration 40: trace = 4.458432825407581 (4.04417e-05% change) + linmin: converged after 4 iterations. + iteration 41: trace = 4.458430990355236 (4.11591e-05% change) + linmin: converged after 4 iterations. + iteration 42: trace = 4.458429121450291 (4.19185e-05% change) + linmin: converged after 10 iterations. + iteration 43: trace = 4.458427217142107 (4.27125e-05% change) linmin: converged after 6 iterations. - iteration 40: trace = 4.458432825371669 (4.04413e-05% change) - linmin: converged after 5 iterations. - iteration 41: trace = 4.458430990336213 (4.11588e-05% change) + iteration 44: trace = 4.458425276228057 (4.35336e-05% change) linmin: converged after 6 iterations. - iteration 42: trace = 4.458429121450739 (4.1918e-05% change) + iteration 45: trace = 4.458423297905146 (4.43727e-05% change) linmin: converged after 5 iterations. - iteration 43: trace = 4.458427217170018 (4.27119e-05% change) - linmin: converged after 6 iterations. - iteration 44: trace = 4.45842527627803 (4.35331e-05% change) + iteration 46: trace = 4.458421281761492 (4.5221e-05% change) linmin: converged after 5 iterations. - iteration 45: trace = 4.458423297979061 (4.43722e-05% change) + iteration 47: trace = 4.458419227817391 (4.60689e-05% change) + linmin: converged after 5 iterations. + iteration 48: trace = 4.458417136633884 (4.69042e-05% change) + linmin: converged after 7 iterations. + iteration 49: trace = 4.458415009253079 (4.77161e-05% change) + linmin: converged after 12 iterations. + iteration 50: trace = 4.458412847235103 (4.8493e-05% change) linmin: converged after 9 iterations. - iteration 46: trace = 4.45842128183593 (4.5221e-05% change) + iteration 51: trace = 4.45841065266303 (4.92232e-05% change) linmin: converged after 5 iterations. - iteration 47: trace = 4.458419227918975 (4.60683e-05% change) + iteration 52: trace = 4.458408428168314 (4.98944e-05% change) + linmin: converged after 4 iterations. + iteration 53: trace = 4.458406176651217 (5.05005e-05% change) linmin: converged after 5 iterations. - iteration 48: trace = 4.458417136764045 (4.69035e-05% change) + iteration 54: trace = 4.458403901626262 (5.10278e-05% change) + linmin: converged after 11 iterations. + iteration 55: trace = 4.458401606872811 (5.14703e-05% change) linmin: converged after 7 iterations. - iteration 49: trace = 4.458415009413182 (4.77154e-05% change) + iteration 56: trace = 4.458399296427462 (5.18223e-05% change) + linmin: converged after 9 iterations. + iteration 57: trace = 4.45839697445953 (5.20808e-05% change) linmin: converged after 4 iterations. - iteration 50: trace = 4.458412847426382 (4.84923e-05% change) - linmin: converged after 7 iterations. - iteration 51: trace = 4.458410652879671 (4.92226e-05% change) - linmin: converged after 7 iterations. - iteration 52: trace = 4.45840842834688 (4.98952e-05% change) - linmin: converged after 5 iterations. - iteration 53: trace = 4.458406176863647 (5.04997e-05% change) - linmin: converged after 5 iterations. - iteration 54: trace = 4.458403901873035 (5.1027e-05% change) - linmin: converged after 18 iterations. - iteration 55: trace = 4.45840160715417 (5.14695e-05% change) - linmin: converged after 5 iterations. - iteration 56: trace = 4.45839929679653 (5.18203e-05% change) - linmin: converged after 5 iterations. - iteration 57: trace = 4.45839697486293 (5.208e-05% change) + iteration 58: trace = 4.45839464521191 (5.22441e-05% change) linmin: converged after 7 iterations. - iteration 58: trace = 4.458394645649191 (5.22433e-05% change) - linmin: converged after 12 iterations. - iteration 59: trace = 4.458392313342166 (5.23127e-05% change) + iteration 59: trace = 4.45839231287166 (5.23135e-05% change) linmin: converged after 5 iterations. - iteration 60: trace = 4.458389981994917 (5.22912e-05% change) + iteration 60: trace = 4.458389981481892 (5.22922e-05% change) linmin: converged after 6 iterations. - iteration 61: trace = 4.458387655402004 (5.21846e-05% change) - linmin: converged after 5 iterations. - iteration 62: trace = 4.458385337090715 (5.19989e-05% change) - linmin: converged after 5 iterations. - iteration 63: trace = 4.458383030228237 (5.17421e-05% change) - linmin: converged after 5 iterations. - iteration 64: trace = 4.458380737597496 (5.14229e-05% change) - linmin: converged after 5 iterations. - iteration 65: trace = 4.458378461580468 (5.10503e-05% change) + iteration 61: trace = 4.458387654857571 (5.21853e-05% change) + linmin: converged after 7 iterations. + iteration 62: trace = 4.458385336515951 (5.19996e-05% change) linmin: converged after 9 iterations. - iteration 66: trace = 4.458376204157597 (5.06333e-05% change) + iteration 63: trace = 4.458383029624313 (5.17428e-05% change) linmin: converged after 5 iterations. - iteration 67: trace = 4.458373966983598 (5.01791e-05% change) + iteration 64: trace = 4.458380736965614 (5.14236e-05% change) linmin: converged after 5 iterations. - iteration 68: trace = 4.45837175115985 (4.97003e-05% change) - linmin: converged after 13 iterations. - iteration 69: trace = 4.458369557643537 (4.92e-05% change) + iteration 65: trace = 4.458378460921876 (5.10509e-05% change) + linmin: converged after 10 iterations. + iteration 66: trace = 4.458376203473506 (5.06339e-05% change) + linmin: converged after 7 iterations. + iteration 67: trace = 4.458373966212359 (5.01811e-05% change) + linmin: converged after 9 iterations. + iteration 68: trace = 4.458371750365546 (4.97008e-05% change) + linmin: converged after 6 iterations. + iteration 69: trace = 4.458369556863608 (4.91996e-05% change) resetting CG direction... - large trace change predicted (0.0705974%) + large trace change predicted (0.0705969%) linmin: converged after 3 iterations. - iteration 70: trace = 4.455218396810412 (0.0707047% change) + iteration 70: trace = 4.455218417331746 (0.0707042% change) linmin: converged after 3 iterations. - iteration 71: trace = 4.454076270045077 (0.025639% change) + iteration 71: trace = 4.454076296259893 (0.0256389% change) linmin: converged after 3 iterations. - iteration 72: trace = 4.453233400311123 (0.0189253% change) + iteration 72: trace = 4.453233406692878 (0.0189258% change) linmin: converged after 3 iterations. - iteration 73: trace = 4.452750387012768 (0.0108469% change) + iteration 73: trace = 4.452750380913497 (0.0108472% change) linmin: converged after 3 iterations. - iteration 74: trace = 4.452486228782018 (0.00593265% change) + iteration 74: trace = 4.452486222085326 (0.00593266% change) linmin: converged after 3 iterations. - iteration 75: trace = 4.452381361974496 (0.00235527% change) + iteration 75: trace = 4.452381354921903 (0.00235528% change) linmin: converged after 3 iterations. - iteration 76: trace = 4.452332149411394 (0.00110531% change) + iteration 76: trace = 4.452332142006135 (0.00110532% change) linmin: converged after 3 iterations. - iteration 77: trace = 4.452312688637566 (0.000437093% change) + iteration 77: trace = 4.452312681237569 (0.000437093% change) linmin: converged after 3 iterations. - iteration 78: trace = 4.45230071607409 (0.000268907% change) + iteration 78: trace = 4.452300708973491 (0.0002689% change) linmin: converged after 3 iterations. - iteration 79: trace = 4.452288399612123 (0.000276632% change) - linmin: converged after 4 iterations. - iteration 80: trace = 4.452272809489926 (0.00035016% change) - linmin: converged after 5 iterations. - iteration 81: trace = 4.452249236224402 (0.000529467% change) + iteration 79: trace = 4.452288392860877 (0.000276624% change) linmin: converged after 3 iterations. - iteration 82: trace = 4.452204263419688 (0.00101012% change) - linmin: converged after 5 iterations. - iteration 83: trace = 4.452119848004346 (0.00189605% change) - linmin: converged after 23 iterations. - iteration 84: trace = 4.452030544098405 (0.00200589% change) + iteration 80: trace = 4.45227280294268 (0.000350156% change) linmin: converged after 4 iterations. - iteration 85: trace = 4.451975523041291 (0.00123587% change) + iteration 81: trace = 4.452249230430278 (0.00052945% change) linmin: converged after 3 iterations. - iteration 86: trace = 4.451956336662034 (0.000430964% change) - linmin: converged after 3 iterations. - iteration 87: trace = 4.451951182938001 (0.000115763% change) - linmin: converged after 5 iterations. - iteration 88: trace = 4.451949926952263 (2.8212e-05% change) - linmin: converged after 2 iterations. - iteration 89: trace = 4.451949633719559 (6.58661e-06% change) - linmin: converged after 2 iterations. - iteration 90: trace = 4.451949555041382 (1.76727e-06% change) - linmin: converged after 2 iterations. - iteration 91: trace = 4.451949527225949 (6.24792e-07% change) + iteration 82: trace = 4.452204259118691 (0.00101009% change) linmin: converged after 4 iterations. - iteration 92: trace = 4.451949519990793 (1.62517e-07% change) + iteration 83: trace = 4.452119844876349 (0.00189603% change) linmin: converged after 4 iterations. - iteration 93: trace = 4.45194951832263 (3.74704e-08% change) - linmin: converged after 23 iterations. - iteration 94: trace = 4.451949517532587 (1.7746e-08% change) - linmin: converged after 3 iterations. - iteration 95: trace = 4.45194951702074 (1.14972e-08% change) + iteration 84: trace = 4.452030543673131 (0.00200583% change) linmin: converged after 4 iterations. - iteration 96: trace = 4.451949516566152 (1.0211e-08% change) - linmin: converged after 2 iterations. - iteration 97: trace = 4.451949516312337 (5.70122e-09% change) - linmin: converged after 18 iterations. - iteration 98: trace = 4.45194951618685 (2.8187e-09% change) + iteration 85: trace = 4.45197552293584 (0.00123586% change) + linmin: converged after 5 iterations. + iteration 86: trace = 4.451956336682908 (0.000430961% change) linmin: converged after 3 iterations. - iteration 99: trace = 4.451949516112386 (1.67262e-09% change) - large trace change predicted (3.4224e-09%) + iteration 87: trace = 4.451951182937841 (0.000115764% change) linmin: converged after 4 iterations. - iteration 100: trace = 4.451949515960023 (3.42238e-09% change) - linmin: converged after 2 iterations. - iteration 101: trace = 4.451949515673266 (6.44116e-09% change) + iteration 88: trace = 4.451949926952084 (2.8212e-05% change) + linmin: converged after 5 iterations. + iteration 89: trace = 4.451949633716959 (6.58667e-06% change) linmin: converged after 8 iterations. - iteration 102: trace = 4.451949515254093 (9.4155e-09% change) + iteration 90: trace = 4.451949555039724 (1.76725e-06% change) linmin: converged after 2 iterations. - iteration 103: trace = 4.451949514776699 (1.07233e-08% change) + iteration 91: trace = 4.451949527224587 (6.24786e-07% change) + linmin: converged after 3 iterations. + iteration 92: trace = 4.451949519989509 (1.62515e-07% change) + linmin: converged after 3 iterations. + iteration 93: trace = 4.451949518321409 (3.7469e-08% change) + linmin: converged after 3 iterations. + iteration 94: trace = 4.451949517531421 (1.77448e-08% change) linmin: converged after 2 iterations. - iteration 104: trace = 4.451949514168536 (1.36606e-08% change) + iteration 95: trace = 4.451949517019614 (1.14963e-08% change) + linmin: converged after 3 iterations. + iteration 96: trace = 4.451949516565088 (1.02096e-08% change) + linmin: converged after 3 iterations. + iteration 97: trace = 4.45194951631131 (5.70039e-09% change) + linmin: converged after 4 iterations. + iteration 98: trace = 4.451949516185847 (2.81816e-09% change) + linmin: converged after 4 iterations. + iteration 99: trace = 4.451949516111416 (1.67188e-09% change) + large trace change predicted (3.42048e-09%) + linmin: converged after 4 iterations. + iteration 100: trace = 4.451949515959136 (3.42052e-09% change) + linmin: converged after 6 iterations. + iteration 101: trace = 4.451949515672546 (6.43739e-09% change) linmin: converged after 2 iterations. - iteration 105: trace = 4.45194951364144 (1.18397e-08% change) + iteration 102: trace = 4.451949515253594 (9.41055e-09% change) + linmin: converged after 3 iterations. + iteration 103: trace = 4.451949514776404 (1.07187e-08% change) + linmin: converged after 3 iterations. + iteration 104: trace = 4.45194951416843 (1.36564e-08% change) linmin: converged after 3 iterations. - iteration 106: trace = 4.451949513445264 (4.40653e-09% change) + iteration 105: trace = 4.451949513641427 (1.18376e-08% change) linmin: converged after 2 iterations. - iteration 107: trace = 4.451949513374775 (1.58334e-09% change) + iteration 106: trace = 4.451949513445262 (4.40627e-09% change) + linmin: converged after 12 iterations. + iteration 107: trace = 4.451949513374777 (1.58324e-09% change) linmin: converged after 7 iterations. - iteration 108: trace = 4.451949513356686 (4.06308e-10% change) + iteration 108: trace = 4.451949513356691 (4.06248e-10% change) linmin: converged after 3 iterations. - iteration 109: trace = 4.451949513352735 (8.8739e-11% change) + iteration 109: trace = 4.45194951335274 (8.8759e-11% change) Finished solving for bands 2 to 8 after 109 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.656836, 0.715623, 0.716068, 0.738377, 0.825979, 0.827163, 1.04116 -elapsed time for k point: 0.2973320484161377 -Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2993049473117479 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> -Band 2 range: 0.4924342823622071 at Vector3<0.0, 0.5, 0.0> to 0.6568362683499382 at Vector3<0.0, 0.0, 0.0> -Band 3 range: 0.5269710506448816 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.7156232200212519 at Vector3<0.0, 0.0, 0.0> -Band 4 range: 0.6568031427446037 at Vector3<0.0, 0.5, 0.0> to 0.7578382217502106 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> -Band 5 range: 0.7383774303752574 at Vector3<0.0, 0.0, 0.0> to 0.7988168792802606 at Vector3<0.0, 0.5, 0.0> -Band 6 range: 0.8259787164701549 at Vector3<0.0, 0.0, 0.0> to 0.9629215441012391 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> -Band 7 range: 0.8271634538840902 at Vector3<0.0, 0.0, 0.0> to 0.9834563303529569 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> -Band 8 range: 0.9984200611839884 at Vector3<-0.26666666666666666, 0.26666666666666666, 0.0> to 1.041155125207904 at Vector3<0.0, 0.0, 0.0> -Gap from band 1 (0.2993049473117479) to band 2 (0.4924342823622071), 48.786097192630336% -Gap from band 5 (0.7988168792802606) to band 6 (0.8259787164701549), 3.343415905475733% -Gap from band 7 (0.9834563303529569) to band 8 (0.9984200611839884), 1.5100569233207481% -total elapsed time for run: 3.341460704803467 +elapsed time for k point: 3.0503506660461426 +Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2993049473117477 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> +Band 2 range: 0.4924342823622063 at Vector3<0.0, 0.5, 0.0> to 0.6568362683499379 at Vector3<0.0, 0.0, 0.0> +Band 3 range: 0.5269710506448819 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.7156232200212523 at Vector3<0.0, 0.0, 0.0> +Band 4 range: 0.6568031427446029 at Vector3<0.0, 0.5, 0.0> to 0.7578382217502106 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> +Band 5 range: 0.7383774303752576 at Vector3<0.0, 0.0, 0.0> to 0.7988168792802595 at Vector3<0.0, 0.5, 0.0> +Band 6 range: 0.8259787164701542 at Vector3<0.0, 0.0, 0.0> to 0.9629215441012401 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> +Band 7 range: 0.8271634538840895 at Vector3<0.0, 0.0, 0.0> to 0.9834563303529579 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> +Band 8 range: 0.9984200611839876 at Vector3<-0.26666666666666666, 0.26666666666666666, 0.0> to 1.0411551252079054 at Vector3<0.0, 0.0, 0.0> +Gap from band 1 (0.2993049473117477) to band 2 (0.4924342823622063), 48.78609719263024% +Gap from band 5 (0.7988168792802595) to band 6 (0.8259787164701542), 3.343415905475791% +Gap from band 7 (0.9834563303529579) to band 8 (0.9984200611839876), 1.5100569233205687% +total elapsed time for run: 16.85823130607605 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -92477,7 +92501,7 @@ Vector3<-0.1333333333333333, 0.1333333333333333, 0.0> Vector3<-0.06666666666666665, 0.06666666666666665, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0026094913482666016 +elapsed time for initialization: 0.019101619720458984 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -92546,7 +92570,7 @@ iteration 31: trace = 2.862490688618994 (4.54718e-11% change) Finished solving for bands 2 to 8 after 31 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.398513, 0.492888, 0.493368, 0.682486, 0.682532, 0.692015, 0.898224 -elapsed time for k point: 0.08631253242492676 +elapsed time for k point: 0.6145899295806885 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92591,7 +92615,7 @@ iteration 20: trace = 2.835301328478703 (6.87286e-11% change) Finished solving for bands 1 to 8 after 20 iterations. tmfreqs:, 2, 0, 0.1, 0, 0.11547, 0.0581198, 0.391139, 0.491701, 0.498714, 0.658377, 0.683973, 0.717136, 0.879138 -elapsed time for k point: 0.07315230369567871 +elapsed time for k point: 0.4629533290863037 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. @@ -92628,7 +92652,7 @@ iteration 16: trace = 2.795630871597669 (2.53209e-11% change) Finished solving for bands 1 to 8 after 16 iterations. tmfreqs:, 3, 0, 0.2, 0, 0.23094, 0.114967, 0.372435, 0.488376, 0.510297, 0.634188, 0.687769, 0.745313, 0.845031 -elapsed time for k point: 0.05844879150390625 +elapsed time for k point: 0.405071496963501 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 7 iterations. @@ -92661,7 +92685,7 @@ iteration 14: trace = 2.771565390381667 (1.5959e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 4, 0, 0.3, 0, 0.34641, 0.169005, 0.346637, 0.484408, 0.520098, 0.618254, 0.692346, 0.770438, 0.813964 -elapsed time for k point: 0.19239497184753418 +elapsed time for k point: 0.2155754566192627 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -92692,7 +92716,7 @@ iteration 13: trace = 2.764617094107781 (7.09999e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 5, 0, 0.4, 0, 0.46188, 0.217539, 0.316063, 0.481302, 0.523954, 0.612544, 0.695969, 0.784104, 0.798008 -elapsed time for k point: 0.047783851623535156 +elapsed time for k point: 0.1309058666229248 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -92727,7 +92751,7 @@ iteration 15: trace = 2.765514654374654 (5.35377e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 6, 0, 0.5, 0, 0.57735, 0.246221, 0.2936, 0.480139, 0.524322, 0.612077, 0.697337, 0.77948, 0.802954 -elapsed time for k point: 0.05487060546875 +elapsed time for k point: 0.12723612785339355 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92760,7 +92784,7 @@ iteration 14: trace = 2.76565609734263 (9.75962e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 7, -0.0666667, 0.466667, 0, 0.581187, 0.247714, 0.293902, 0.474174, 0.530395, 0.610517, 0.697722, 0.778384, 0.803945 -elapsed time for k point: 0.05135703086853027 +elapsed time for k point: 0.16318655014038086 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92795,7 +92819,7 @@ iteration 15: trace = 2.766440393053366 (2.33407e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 8, -0.133333, 0.433333, 0, 0.592546, 0.252117, 0.294341, 0.462144, 0.543033, 0.606057, 0.698701, 0.775411, 0.806864 -elapsed time for k point: 0.05502939224243164 +elapsed time for k point: 0.14046597480773926 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92830,7 +92854,7 @@ iteration 15: trace = 2.768905996249786 (5.58779e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 9, -0.2, 0.4, 0, 0.61101, 0.259212, 0.293544, 0.450321, 0.556823, 0.599242, 0.699858, 0.771489, 0.811554 -elapsed time for k point: 0.05511665344238281 +elapsed time for k point: 0.13450193405151367 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92867,7 +92891,7 @@ iteration 16: trace = 2.774529530826194 (2.4329e-11% change) Finished solving for bands 1 to 8 after 16 iterations. tmfreqs:, 10, -0.266667, 0.366667, 0, 0.635959, 0.268674, 0.289451, 0.441996, 0.569747, 0.590701, 0.700763, 0.768006, 0.817777 -elapsed time for k point: 0.058333635330200195 +elapsed time for k point: 0.14159393310546875 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -92929,7 +92953,7 @@ iteration 27: trace = 2.78440413069857 (2.00003e-11% change) Finished solving for bands 1 to 8 after 27 iterations. tmfreqs:, 11, -0.333333, 0.333333, 0, 0.666667, 0.280092, 0.280155, 0.439082, 0.58087, 0.581035, 0.701106, 0.766461, 0.825015 -elapsed time for k point: 0.14429354667663574 +elapsed time for k point: 0.2585127353668213 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92964,7 +92988,7 @@ iteration 15: trace = 2.766275694185342 (1.16229e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 12, -0.266667, 0.266667, 0, 0.533333, 0.244445, 0.307226, 0.448708, 0.559739, 0.597235, 0.699583, 0.773933, 0.80772 -elapsed time for k point: 0.055150508880615234 +elapsed time for k point: 0.23771071434020996 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 8 iterations. @@ -92995,7 +93019,7 @@ iteration 13: trace = 2.765766574968628 (1.10791e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 13, -0.2, 0.2, 0, 0.4, 0.192601, 0.336978, 0.467722, 0.538055, 0.609757, 0.695231, 0.77985, 0.802206 -elapsed time for k point: 0.19083929061889648 +elapsed time for k point: 0.342134952545166 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93026,7 +93050,7 @@ iteration 13: trace = 2.786825446005419 (1.53616e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 14, -0.133333, 0.133333, 0, 0.266667, 0.132075, 0.365778, 0.483253, 0.517524, 0.627555, 0.689432, 0.753492, 0.835064 -elapsed time for k point: 0.048459529876708984 +elapsed time for k point: 0.22243165969848633 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 8 iterations. @@ -93067,7 +93091,7 @@ iteration 18: trace = 2.82927027988534 (1.612e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tmfreqs:, 15, -0.0666667, 0.0666667, 0, 0.133333, 0.0670312, 0.388874, 0.490908, 0.500671, 0.654295, 0.684452, 0.721561, 0.874451 -elapsed time for k point: 0.0676875114440918 +elapsed time for k point: 0.3586616516113281 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -93135,7 +93159,7 @@ iteration 31: trace = 2.862490688618609 (3.03921e-11% change) Finished solving for bands 2 to 8 after 31 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.398513, 0.492888, 0.493368, 0.682486, 0.682532, 0.692015, 0.898224 -.elapsed time for k point: 0.27460145950317383 +.elapsed time for k point: 0.2552170753479004 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2800915681739989 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> Band 2 range: 0.2801552391378436 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.3985126081046681 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.4390817228448607 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.49288810189980536 at Vector3<0.0, 0.0, 0.0> @@ -93150,11 +93174,11 @@ Gap from band 4 (0.5808701365268188) to band 5 (0.581035246804371), 0.028420606345552785% Gap from band 5 (0.6824860801372994) to band 6 (0.6825317446715007), 0.006690686871827688% Gap from band 7 (0.7841042622393071) to band 8 (0.7980077872594095), 1.7575904341930328% -total elapsed time for run: 1.517915964126587 +total elapsed time for run: 4.233124256134033 done -/tmp/meepFBAM2J/test_tri_holes-0: 4.86s +/tmp/meepYM7cP9/test_tri_holes-0: 21.10s -/tmp/meepFBAM2J/test_tri_rods-0 +/tmp/meepYM7cP9/test_tri_rods-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -93196,7 +93220,7 @@ Vector3<-0.1333333333333333, 0.1333333333333333, 0.0> Vector3<-0.06666666666666665, 0.06666666666666665, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0018525123596191406 +elapsed time for initialization: 0.008077383041381836 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -93251,7 +93275,7 @@ iteration 24: trace = 4.5778946265728 (4.37309e-11% change) Finished solving for bands 2 to 8 after 24 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.560518, 0.560561, 0.593296, 0.837451, 0.837595, 0.994129, 1.09832 -elapsed time for k point: 0.06749916076660156 +elapsed time for k point: 0.4040241241455078 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -93292,7 +93316,7 @@ iteration 18: trace = 4.546667003404458 (4.24294e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tmfreqs:, 2, 0, 0.1, 0, 0.11547, 0.0711319, 0.538981, 0.559429, 0.617095, 0.834123, 0.839462, 0.988272, 1.08637 -elapsed time for k point: 0.06551933288574219 +elapsed time for k point: 0.3864624500274658 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93327,7 +93351,7 @@ iteration 15: trace = 4.456771796562707 (4.08938e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 3, 0, 0.2, 0, 0.23094, 0.138898, 0.508574, 0.556587, 0.65398, 0.825087, 0.84452, 0.968999, 1.05281 -elapsed time for k point: 0.059893131256103516 +elapsed time for k point: 0.22473907470703125 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93360,7 +93384,7 @@ iteration 14: trace = 4.364565233298256 (3.14607e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 4, 0, 0.3, 0, 0.34641, 0.198939, 0.479631, 0.553145, 0.693119, 0.813353, 0.850964, 0.932869, 1.02598 -elapsed time for k point: 0.20642614364624023 +elapsed time for k point: 0.2244560718536377 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93391,7 +93415,7 @@ iteration 13: trace = 4.304069964437605 (7.18332e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 5, 0, 0.4, 0, 0.46188, 0.244064, 0.4557, 0.550414, 0.730028, 0.80289, 0.856372, 0.891379, 1.01409 -elapsed time for k point: 0.25809407234191895 +elapsed time for k point: 0.20298314094543457 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93422,7 +93446,7 @@ iteration 13: trace = 4.283477065616429 (4.147e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 6, 0, 0.5, 0, 0.57735, 0.262015, 0.445331, 0.549383, 0.749186, 0.797864, 0.85849, 0.870609, 1.01087 -elapsed time for k point: 0.04788017272949219 +elapsed time for k point: 0.1956648826599121 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93451,7 +93475,7 @@ iteration 12: trace = 4.264474631199774 (8.72667e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 7, -0.0666667, 0.466667, 0, 0.581187, 0.262984, 0.4475, 0.545804, 0.752448, 0.797093, 0.860461, 0.870245, 0.99895 -elapsed time for k point: 0.04513883590698242 +elapsed time for k point: 0.2231743335723877 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93480,7 +93504,7 @@ iteration 12: trace = 4.228595652264468 (8.17059e-12% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 8, -0.133333, 0.433333, 0, 0.592546, 0.265671, 0.453801, 0.535912, 0.761319, 0.795166, 0.866056, 0.869135, 0.973413 -elapsed time for k point: 0.04439949989318848 +elapsed time for k point: 0.31380391120910645 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93505,7 +93529,7 @@ iteration 10: trace = 4.19657782122971 (9.13665e-11% change) Finished solving for bands 1 to 8 after 10 iterations. tmfreqs:, 9, -0.2, 0.4, 0, 0.61101, 0.269404, 0.463648, 0.52172, 0.773443, 0.792931, 0.867201, 0.874681, 0.94487 -elapsed time for k point: 0.037358760833740234 +elapsed time for k point: 0.1770486831665039 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93530,7 +93554,7 @@ iteration 10: trace = 4.17565176133351 (5.30059e-11% change) Finished solving for bands 1 to 8 after 10 iterations. tmfreqs:, 10, -0.266667, 0.366667, 0, 0.635959, 0.273, 0.476141, 0.505606, 0.78524, 0.791235, 0.864672, 0.885801, 0.918597 -elapsed time for k point: 0.12113690376281738 +elapsed time for k point: 0.3413825035095215 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -93553,23 +93577,23 @@ iteration 9: trace = 4.168411689609144 (8.90221e-11% change) Finished solving for bands 1 to 8 after 9 iterations. tmfreqs:, 11, -0.333333, 0.333333, 0, 0.666667, 0.27469, 0.489984, 0.490239, 0.79072, 0.790832, 0.863041, 0.899109, 0.89925 -elapsed time for k point: 0.033856868743896484 +elapsed time for k point: 0.4155251979827881 Fixing e-field (band 1) phase by -1 + 4.11947e-08i; max ampl. = 0.93911 -Outputting fields to /tmp/meepFBAM2J/test_tri_rods-0-e.k11.b01.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_tri_rods-0-e.k11.b01.z.tm.h5... Fixing e-field (band 2) phase by -4.11947e-08 + -1i; max ampl. = 1.08316 -Outputting fields to /tmp/meepFBAM2J/test_tri_rods-0-e.k11.b02.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_tri_rods-0-e.k11.b02.z.tm.h5... Fixing e-field (band 3) phase by 1 + -4.11947e-08i; max ampl. = 0.877953 -Outputting fields to /tmp/meepFBAM2J/test_tri_rods-0-e.k11.b03.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_tri_rods-0-e.k11.b03.z.tm.h5... Fixing e-field (band 4) phase by 1 + -4.11947e-08i; max ampl. = 1.24657 -Outputting fields to /tmp/meepFBAM2J/test_tri_rods-0-e.k11.b04.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_tri_rods-0-e.k11.b04.z.tm.h5... Fixing e-field (band 5) phase by 4.11947e-08 + 1i; max ampl. = 1.10168 -Outputting fields to /tmp/meepFBAM2J/test_tri_rods-0-e.k11.b05.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_tri_rods-0-e.k11.b05.z.tm.h5... Fixing e-field (band 6) phase by -1 + 4.11949e-08i; max ampl. = 1.76186 -Outputting fields to /tmp/meepFBAM2J/test_tri_rods-0-e.k11.b06.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_tri_rods-0-e.k11.b06.z.tm.h5... Fixing e-field (band 7) phase by -1 + 4.11947e-08i; max ampl. = 1.0881 -Outputting fields to /tmp/meepFBAM2J/test_tri_rods-0-e.k11.b07.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_tri_rods-0-e.k11.b07.z.tm.h5... Fixing e-field (band 8) phase by -1 + 4.11947e-08i; max ampl. = 1.08096 -Outputting fields to /tmp/meepFBAM2J/test_tri_rods-0-e.k11.b08.z.tm.h5... +Outputting fields to /tmp/meepYM7cP9/test_tri_rods-0-e.k11.b08.z.tm.h5... solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93596,7 +93620,7 @@ iteration 11: trace = 4.197854050309301 (1.33506e-11% change) Finished solving for bands 1 to 8 after 11 iterations. tmfreqs:, 12, -0.266667, 0.266667, 0, 0.533333, 0.2632, 0.47091, 0.51804, 0.764413, 0.795091, 0.864427, 0.896871, 0.932925 -elapsed time for k point: 0.041033267974853516 +elapsed time for k point: 0.40541982650756836 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93625,7 +93649,7 @@ iteration 12: trace = 4.283266488990682 (1.1156e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 13, -0.2, 0.2, 0, 0.4, 0.222593, 0.476537, 0.539917, 0.715636, 0.806516, 0.856013, 0.929969, 0.977199 -elapsed time for k point: 0.10281491279602051 +elapsed time for k point: 0.3183577060699463 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -93656,7 +93680,7 @@ iteration 13: trace = 4.410102274545235 (2.52551e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 14, -0.133333, 0.133333, 0, 0.266667, 0.15856, 0.501245, 0.552927, 0.666818, 0.82116, 0.846938, 0.963589, 1.03113 -elapsed time for k point: 0.04856586456298828 +elapsed time for k point: 0.15732526779174805 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93695,7 +93719,7 @@ iteration 17: trace = 4.534517622757205 (7.84657e-11% change) Finished solving for bands 1 to 8 after 17 iterations. tmfreqs:, 15, -0.0666667, 0.0666667, 0, 0.133333, 0.0819275, 0.534465, 0.558896, 0.622523, 0.832982, 0.840137, 0.98638, 1.08149 -elapsed time for k point: 0.062056779861450195 +elapsed time for k point: 0.3742225170135498 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -93732,7 +93756,7 @@ iteration 16: trace = 4.577894626572485 (2.54547e-11% change) Finished solving for bands 2 to 8 after 16 iterations. tmfreqs:, 16, 0, 0, 0, 0, 0, 0.560518, 0.560561, 0.593296, 0.837451, 0.837595, 0.994129, 1.09832 -elapsed time for k point: 0.4000577926635742 +elapsed time for k point: 0.28982973098754883 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2746902258623629 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> Band 2 range: 0.4453310808471575 at Vector3<0.0, 0.5, 0.0> to 0.5605181423162836 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.4902389149027673 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.5605607947797744 at Vector3<0.0, 0.0, 0.0> @@ -93746,7 +93770,7 @@ Gap from band 4 (0.7907195974443696) to band 5 (0.7908320763327565), 0.01422386511321756% Gap from band 5 (0.8374511167537543) to band 6 (0.8375948528443258), 0.01716204727276697% Gap from band 6 (0.8672009264903452) to band 7 (0.8691349955739195), 0.2227759109279908% -total elapsed time for run: 1.7075068950653076 +total elapsed time for run: 4.834475040435791 done Read lattice vectors Read Bloch wavevector (-0.333333, 0.333333, 0) @@ -93796,7 +93820,7 @@ Vector3<-0.1333333333333333, 0.1333333333333333, 0.0> Vector3<-0.06666666666666665, 0.06666666666666665, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0019404888153076172 +elapsed time for initialization: 0.008716106414794922 solve_kpoint (0,0,0): tefreqs:, k index, k1, k2, k3, kmag/2pi, te band 1, te band 2, te band 3, te band 4, te band 5, te band 6, te band 7, te band 8 Solving for bands 2 to 8... @@ -93915,7 +93939,7 @@ iteration 56: trace = 6.205337647125874 (6.94044e-11% change) Finished solving for bands 2 to 8 after 56 iterations. tefreqs:, 1, 0, 0, 0, 0, 0, 0.561229, 0.793929, 0.794659, 1.03341, 1.03342, 1.11597, 1.11681 -elapsed time for k point: 0.30965113639831543 +elapsed time for k point: 1.0015947818756104 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93982,7 +94006,7 @@ iteration 31: trace = 6.070460070673304 (7.6916e-11% change) Finished solving for bands 1 to 8 after 31 iterations. tefreqs:, 2, 0, 0.1, 0, 0.11547, 0.101865, 0.559805, 0.79146, 0.793258, 0.992126, 1.02845, 1.09799, 1.1151 -elapsed time for k point: 0.11714458465576172 +elapsed time for k point: 0.6386895179748535 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94045,7 +94069,7 @@ iteration 29: trace = 5.856237734706169 (2.88919e-11% change) Finished solving for bands 1 to 8 after 29 iterations. tefreqs:, 3, 0, 0.2, 0, 0.23094, 0.202662, 0.555133, 0.784265, 0.784932, 0.925328, 1.01804, 1.06979, 1.11298 -elapsed time for k point: 0.3233768939971924 +elapsed time for k point: 0.8576011657714844 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94100,7 +94124,7 @@ iteration 25: trace = 5.679316226598069 (4.87306e-11% change) Finished solving for bands 1 to 8 after 25 iterations. tefreqs:, 4, 0, 0.3, 0, 0.34641, 0.300756, 0.545003, 0.752836, 0.776604, 0.881527, 1.00851, 1.04494, 1.1117 -elapsed time for k point: 0.38509631156921387 +elapsed time for k point: 1.0221152305603027 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -94151,7 +94175,7 @@ iteration 23: trace = 5.56735694453921 (5.39382e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 5, 0, 0.4, 0, 0.46188, 0.392756, 0.521577, 0.705571, 0.77011, 0.86865, 1.00251, 1.02766, 1.11107 -elapsed time for k point: 0.1676316261291504 +elapsed time for k point: 0.9563169479370117 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -94200,7 +94224,7 @@ iteration 22: trace = 5.529271313719442 (3.44074e-11% change) Finished solving for bands 1 to 8 after 22 iterations. tefreqs:, 6, 0, 0.5, 0, 0.57735, 0.468428, 0.473072, 0.683225, 0.767661, 0.866987, 1.00052, 1.02137, 1.11088 -elapsed time for k point: 0.08700108528137207 +elapsed time for k point: 1.2201013565063477 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94253,7 +94277,7 @@ iteration 24: trace = 5.532153606068913 (8.04829e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 7, -0.0666667, 0.466667, 0, 0.581187, 0.472654, 0.474197, 0.67604, 0.772695, 0.866879, 0.969813, 1.05066, 1.11081 -elapsed time for k point: 0.21902155876159668 +elapsed time for k point: 1.5896086692810059 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94306,7 +94330,7 @@ iteration 24: trace = 5.534695993739172 (6.49922e-11% change) Finished solving for bands 1 to 8 after 24 iterations. tefreqs:, 8, -0.133333, 0.433333, 0, 0.592546, 0.477432, 0.485081, 0.657266, 0.784802, 0.866577, 0.932933, 1.08112, 1.11059 -elapsed time for k point: 0.2778165340423584 +elapsed time for k point: 1.7435364723205566 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94357,7 +94381,7 @@ iteration 23: trace = 5.52714002396694 (5.32379e-11% change) Finished solving for bands 1 to 8 after 23 iterations. tefreqs:, 9, -0.2, 0.4, 0, 0.61101, 0.48232, 0.50501, 0.630584, 0.799745, 0.866126, 0.900465, 1.09936, 1.11024 -elapsed time for k point: 0.09108161926269531 +elapsed time for k point: 0.7055768966674805 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94406,7 +94430,7 @@ iteration 22: trace = 5.514581486526155 (5.592e-11% change) Finished solving for bands 1 to 8 after 22 iterations. tefreqs:, 10, -0.266667, 0.366667, 0, 0.635959, 0.487852, 0.531427, 0.598151, 0.814208, 0.865617, 0.875643, 1.10711, 1.10983 -elapsed time for k point: 0.1454944610595703 +elapsed time for k point: 1.172276258468628 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94449,7 +94473,7 @@ iteration 19: trace = 5.508642232131613 (7.06203e-11% change) Finished solving for bands 1 to 8 after 19 iterations. tefreqs:, 11, -0.333333, 0.333333, 0, 0.666667, 0.491236, 0.563106, 0.563151, 0.821423, 0.865195, 0.865231, 1.10923, 1.10941 -elapsed time for k point: 0.17312169075012207 +elapsed time for k point: 1.6829190254211426 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94496,7 +94520,7 @@ iteration 21: trace = 5.538947612933672 (6.51027e-11% change) Finished solving for bands 1 to 8 after 21 iterations. tefreqs:, 12, -0.266667, 0.266667, 0, 0.533333, 0.446126, 0.532191, 0.637012, 0.806654, 0.86614, 0.893198, 1.10593, 1.10866 -elapsed time for k point: 0.34491920471191406 +elapsed time for k point: 1.7602300643920898 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -94545,7 +94569,7 @@ iteration 22: trace = 5.636892705526575 (7.80421e-11% change) Finished solving for bands 1 to 8 after 22 iterations. tefreqs:, 13, -0.2, 0.2, 0, 0.4, 0.345267, 0.542882, 0.713396, 0.795022, 0.875814, 0.938821, 1.09707, 1.10904 -elapsed time for k point: 0.4016292095184326 +elapsed time for k point: 0.5386579036712646 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94604,7 +94628,7 @@ iteration 27: trace = 5.807436111839936 (8.67618e-11% change) Finished solving for bands 1 to 8 after 27 iterations. tefreqs:, 14, -0.133333, 0.133333, 0, 0.266667, 0.233479, 0.553269, 0.768719, 0.792196, 0.912766, 0.987203, 1.08919, 1.11098 -elapsed time for k point: 0.0974893569946289 +elapsed time for k point: 0.4062623977661133 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94675,7 +94699,7 @@ iteration 33: trace = 6.039148745478512 (4.55476e-11% change) Finished solving for bands 1 to 8 after 33 iterations. tefreqs:, 15, -0.0666667, 0.0666667, 0, 0.133333, 0.117556, 0.559323, 0.789736, 0.793576, 0.983043, 1.02374, 1.09661, 1.11448 -elapsed time for k point: 0.25391054153442383 +elapsed time for k point: 0.5171282291412354 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 6 iterations. @@ -94750,7 +94774,7 @@ iteration 35: trace = 6.205337647122205 (8.30305e-11% change) Finished solving for bands 2 to 8 after 35 iterations. tefreqs:, 16, 0, 0, 0, 0, 0, 0.561229, 0.793929, 0.794659, 1.03341, 1.03342, 1.11597, 1.11681 -elapsed time for k point: 0.09675431251525879 +elapsed time for k point: 0.34584879875183105 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.4912358118675781 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> Band 2 range: 0.47307223902807555 at Vector3<0.0, 0.5, 0.0> to 0.5631059378714026 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> Band 3 range: 0.5631505198559037 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.7939289395839764 at Vector3<0.0, 0.0, 0.0> @@ -94761,7 +94785,7 @@ Band 8 range: 1.1086626585374233 at Vector3<-0.26666666666666666, 0.26666666666666666, 0.0> to 1.116810719125538 at Vector3<0.0, 0.0, 0.0> Gap from band 2 (0.5631059378714026) to band 3 (0.5631505198559037), 0.00791684419568924% Gap from band 4 (0.8214230044191518) to band 5 (0.8651948144415254), 5.190483526604943% -total elapsed time for run: 3.494719982147217 +total elapsed time for run: 16.17631435394287 done epsilon: 1-12, mean 2.59614, harm. mean 1.17149, 17.2852% > 1, 14.5104% "fill" Read lattice vectors @@ -94771,9 +94795,9 @@ Input data is rank 2, size 32x32x1. Output data 96x83x1 real part range: 1 .. 12 -./tmp/meepFBAM2J/test_tri_rods-0: 5.22s +./tmp/meepYM7cP9/test_tri_rods-0: 21.09s -/tmp/meepFBAM2J/test_triangular_lattice-0 +/tmp/meepYM7cP9/test_triangular_lattice-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -94816,7 +94840,7 @@ Vector3<-0.1333333333333333, 0.1333333333333333, 0.0> Vector3<-0.06666666666666665, 0.06666666666666665, 0.0> Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.0017921924591064453 +elapsed time for initialization: 0.00481414794921875 solve_kpoint (0,0,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1, tm band 2, tm band 3, tm band 4, tm band 5, tm band 6, tm band 7, tm band 8 Solving for bands 2 to 8... @@ -94871,7 +94895,7 @@ iteration 24: trace = 4.5778946265728 (4.37309e-11% change) Finished solving for bands 2 to 8 after 24 iterations. tmfreqs:, 1, 0, 0, 0, 0, 0, 0.560518, 0.560561, 0.593296, 0.837451, 0.837595, 0.994129, 1.09832 -elapsed time for k point: 0.06793713569641113 +elapsed time for k point: 0.2510242462158203 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94912,7 +94936,7 @@ iteration 18: trace = 4.546667003404458 (4.24294e-11% change) Finished solving for bands 1 to 8 after 18 iterations. tmfreqs:, 2, 0, 0.1, 0, 0.11547, 0.0711319, 0.538981, 0.559429, 0.617095, 0.834123, 0.839462, 0.988272, 1.08637 -elapsed time for k point: 0.06551074981689453 +elapsed time for k point: 0.9357602596282959 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94947,7 +94971,7 @@ iteration 15: trace = 4.456771796562707 (4.08938e-11% change) Finished solving for bands 1 to 8 after 15 iterations. tmfreqs:, 3, 0, 0.2, 0, 0.23094, 0.138898, 0.508574, 0.556587, 0.65398, 0.825087, 0.84452, 0.968999, 1.05281 -elapsed time for k point: 0.09832382202148438 +elapsed time for k point: 0.7819046974182129 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94980,7 +95004,7 @@ iteration 14: trace = 4.364565233298256 (3.14607e-11% change) Finished solving for bands 1 to 8 after 14 iterations. tmfreqs:, 4, 0, 0.3, 0, 0.34641, 0.198939, 0.479631, 0.553145, 0.693119, 0.813353, 0.850964, 0.932869, 1.02598 -elapsed time for k point: 0.05142855644226074 +elapsed time for k point: 0.5017671585083008 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95011,7 +95035,7 @@ iteration 13: trace = 4.304069964437605 (7.18332e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 5, 0, 0.4, 0, 0.46188, 0.244064, 0.4557, 0.550414, 0.730028, 0.80289, 0.856372, 0.891379, 1.01409 -elapsed time for k point: 0.04807400703430176 +elapsed time for k point: 0.3254365921020508 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95042,7 +95066,7 @@ iteration 13: trace = 4.283477065616429 (4.147e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 6, 0, 0.5, 0, 0.57735, 0.262015, 0.445331, 0.549383, 0.749186, 0.797864, 0.85849, 0.870609, 1.01087 -elapsed time for k point: 0.048036813735961914 +elapsed time for k point: 0.31293559074401855 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95071,7 +95095,7 @@ iteration 12: trace = 4.264474631199774 (8.72667e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 7, -0.0666667, 0.466667, 0, 0.581187, 0.262984, 0.4475, 0.545804, 0.752448, 0.797093, 0.860461, 0.870245, 0.99895 -elapsed time for k point: 0.04438972473144531 +elapsed time for k point: 0.3489663600921631 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95100,7 +95124,7 @@ iteration 12: trace = 4.228595652264468 (8.17059e-12% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 8, -0.133333, 0.433333, 0, 0.592546, 0.265671, 0.453801, 0.535912, 0.761319, 0.795166, 0.866056, 0.869135, 0.973413 -elapsed time for k point: 0.04421377182006836 +elapsed time for k point: 0.4770529270172119 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95125,7 +95149,7 @@ iteration 10: trace = 4.19657782122971 (9.13665e-11% change) Finished solving for bands 1 to 8 after 10 iterations. tmfreqs:, 9, -0.2, 0.4, 0, 0.61101, 0.269404, 0.463648, 0.52172, 0.773443, 0.792931, 0.867201, 0.874681, 0.94487 -elapsed time for k point: 0.03739786148071289 +elapsed time for k point: 0.6199686527252197 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95150,7 +95174,7 @@ iteration 10: trace = 4.17565176133351 (5.30059e-11% change) Finished solving for bands 1 to 8 after 10 iterations. tmfreqs:, 10, -0.266667, 0.366667, 0, 0.635959, 0.273, 0.476141, 0.505606, 0.78524, 0.791235, 0.864672, 0.885801, 0.918597 -elapsed time for k point: 0.14470171928405762 +elapsed time for k point: 0.6401524543762207 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -95173,7 +95197,7 @@ iteration 9: trace = 4.168411689609144 (8.90221e-11% change) Finished solving for bands 1 to 8 after 9 iterations. tmfreqs:, 11, -0.333333, 0.333333, 0, 0.666667, 0.27469, 0.489984, 0.490239, 0.79072, 0.790832, 0.863041, 0.899109, 0.89925 -elapsed time for k point: 0.038979530334472656 +elapsed time for k point: 0.19122910499572754 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95200,7 +95224,7 @@ iteration 11: trace = 4.1978540503093 (1.33506e-11% change) Finished solving for bands 1 to 8 after 11 iterations. tmfreqs:, 12, -0.266667, 0.266667, 0, 0.533333, 0.2632, 0.47091, 0.51804, 0.764413, 0.795091, 0.864427, 0.896871, 0.932925 -elapsed time for k point: 0.2861499786376953 +elapsed time for k point: 0.35372185707092285 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95229,7 +95253,7 @@ iteration 12: trace = 4.283266488990683 (1.11145e-11% change) Finished solving for bands 1 to 8 after 12 iterations. tmfreqs:, 13, -0.2, 0.2, 0, 0.4, 0.222593, 0.476537, 0.539917, 0.715636, 0.806516, 0.856013, 0.929969, 0.977199 -elapsed time for k point: 0.04825615882873535 +elapsed time for k point: 0.19769501686096191 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -95260,7 +95284,7 @@ iteration 13: trace = 4.410102274545241 (2.50738e-11% change) Finished solving for bands 1 to 8 after 13 iterations. tmfreqs:, 14, -0.133333, 0.133333, 0, 0.266667, 0.15856, 0.501245, 0.552927, 0.666818, 0.82116, 0.846938, 0.963589, 1.03113 -elapsed time for k point: 0.058219194412231445 +elapsed time for k point: 0.44675374031066895 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95299,7 +95323,7 @@ iteration 17: trace = 4.534517622757207 (7.84657e-11% change) Finished solving for bands 1 to 8 after 17 iterations. tmfreqs:, 15, -0.0666667, 0.0666667, 0, 0.133333, 0.0819275, 0.534465, 0.558896, 0.622523, 0.832982, 0.840137, 0.98638, 1.08149 -elapsed time for k point: 0.1913459300994873 +elapsed time for k point: 0.39887571334838867 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -95386,13 +95410,13 @@ File "/build/reproducible-path/meep-1.29.0/python/./tests/test_mpb.py", line 1194, in test_strip self.assertAlmostEqual(e, r, places=3) ~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^ -AssertionError: -0.9945407488966614 != -0.9950905165813094 within 3 places (0.0005497676846479838 difference) +AssertionError: -0.9945407488966614 != -0.9950905165812846 within 3 places (0.0005497676846231148 difference) ---------------------------------------------------------------------- -Ran 47 tests in 400.078s +Ran 47 tests in 2836.405s FAILED (failures=4) -elapsed time for k point: 0.04538249969482422 +elapsed time for k point: 0.3977534770965576 Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.2746902258623629 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> Band 2 range: 0.4453310808471575 at Vector3<0.0, 0.5, 0.0> to 0.5605181423162836 at Vector3<0.0, 0.0, 0.0> Band 3 range: 0.4902389149027673 at Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> to 0.560560794779775 at Vector3<0.0, 0.0, 0.0> @@ -95406,15 +95430,15 @@ Gap from band 4 (0.7907195974443696) to band 5 (0.7908320763327565), 0.01422386511321756% Gap from band 5 (0.8374511167537543) to band 6 (0.8375948528443277), 0.017162047272992302% Gap from band 6 (0.8672009264903452) to band 7 (0.8691349955739195), 0.2227759109279908% -total elapsed time for run: 1.3213436603546143 +total elapsed time for run: 7.189779996871948 done -/tmp/meepFBAM2J/test_triangular_lattice-0: 1.32s +/tmp/meepYM7cP9/test_triangular_lattice-0: 7.19s -/tmp/meepFBAM2J/test_update_band_range_data-0 +/tmp/meepYM7cP9/test_update_band_range_data-0 ======================== -/tmp/meepFBAM2J/test_update_band_range_data-0: 0.00s +/tmp/meepYM7cP9/test_update_band_range_data-0: 0.00s -Elapsed run time = 400.1077 s +Elapsed run time = 2836.7451 s FAIL tests/test_mpb.py (exit status: 1) FAIL: tests/test_mode_decomposition @@ -95479,7 +95503,7 @@ make[5]: Entering directory '/build/reproducible-path/meep-1.29.0/src' make[6]: Entering directory '/build/reproducible-path/meep-1.29.0/src' /usr/bin/mkdir -p '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu' - /bin/bash ../libtool --mode=install /usr/bin/install -c libmeep.la '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu' + /bin/sh ../libtool --mode=install /usr/bin/install -c libmeep.la '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu' libtool: install: /usr/bin/install -c .libs/libmeep.so.33.0.0 /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu/libmeep.so.33.0.0 libtool: install: (cd /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu && { ln -s -f libmeep.so.33.0.0 libmeep.so.33 || { rm -f libmeep.so.33 && ln -s libmeep.so.33.0.0 libmeep.so.33; }; }) libtool: install: (cd /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu && { ln -s -f libmeep.so.33.0.0 libmeep.so || { rm -f libmeep.so && ln -s libmeep.so.33.0.0 libmeep.so; }; }) @@ -95509,7 +95533,7 @@ make[4]: Entering directory '/build/reproducible-path/meep-1.29.0/scheme' make[5]: Entering directory '/build/reproducible-path/meep-1.29.0/scheme' /usr/bin/mkdir -p '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/bin' - /bin/bash ../libtool --mode=install /usr/bin/install -c meep '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/bin' + /bin/sh ../libtool --mode=install /usr/bin/install -c meep '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/bin' libtool: warning: '../src/libmeep.la' has not been installed in '/usr/lib/x86_64-linux-gnu' libtool: install: /usr/bin/install -c .libs/meep /build/reproducible-path/meep-1.29.0/debian/tmp/usr/bin/meep /usr/bin/mkdir -p '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/share/meep' @@ -95521,9 +95545,9 @@ make[3]: Entering directory '/build/reproducible-path/meep-1.29.0/libpympb' make[4]: Entering directory '/build/reproducible-path/meep-1.29.0/libpympb' /usr/bin/mkdir -p '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu' - /bin/bash ../libtool --mode=install /usr/bin/install -c libpympb.la '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu' + /bin/sh ../libtool --mode=install /usr/bin/install -c libpympb.la '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu' libtool: warning: relinking 'libpympb.la' -libtool: install: (cd /build/reproducible-path/meep-1.29.0/libpympb; /bin/bash "/build/reproducible-path/meep-1.29.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o libpympb.la -rpath /usr/lib/x86_64-linux-gnu libpympb_la-pympb.lo ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath -inst-prefix-dir /build/reproducible-path/meep-1.29.0/debian/tmp) +libtool: install: (cd /build/reproducible-path/meep-1.29.0/libpympb; /bin/sh "/build/reproducible-path/meep-1.29.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o libpympb.la -rpath /usr/lib/x86_64-linux-gnu libpympb_la-pympb.lo ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath -inst-prefix-dir /build/reproducible-path/meep-1.29.0/debian/tmp) libtool: relink: x86_64-linux-gnu-g++ -fPIC -DPIC -shared -nostdlib /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crti.o /usr/lib/gcc/x86_64-linux-gnu/14/crtbeginS.o .libs/libpympb_la-pympb.o -L/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -lmeep -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lquadmath -lstdc++ -lm -lc -lgcc_s /usr/lib/gcc/x86_64-linux-gnu/14/crtendS.o /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crtn.o -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -Werror=format-security -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,libpympb.so.33 -o .libs/libpympb.so.33.0.0 libtool: install: /usr/bin/install -c .libs/libpympb.so.33.0.0T /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu/libpympb.so.33.0.0 libtool: install: (cd /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu && { ln -s -f libpympb.so.33.0.0 libpympb.so.33 || { rm -f libpympb.so.33 && ln -s libpympb.so.33.0.0 libpympb.so.33; }; }) @@ -95543,9 +95567,9 @@ make[4]: Entering directory '/build/reproducible-path/meep-1.29.0/python' make[5]: Entering directory '/build/reproducible-path/meep-1.29.0/python' /usr/bin/mkdir -p '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep' - /bin/bash ../libtool --mode=install /usr/bin/install -c _meep.la '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep' + /bin/sh ../libtool --mode=install /usr/bin/install -c _meep.la '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep' libtool: warning: relinking '_meep.la' -libtool: install: (cd /build/reproducible-path/meep-1.29.0/python; /bin/bash "/build/reproducible-path/meep-1.29.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _meep.la -rpath /usr/lib/python3.13/site-packages/meep _meep_la-meep-python.lo ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath -inst-prefix-dir /build/reproducible-path/meep-1.29.0/debian/tmp) +libtool: install: (cd /build/reproducible-path/meep-1.29.0/python; /bin/sh "/build/reproducible-path/meep-1.29.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _meep.la -rpath /usr/lib/python3.13/site-packages/meep _meep_la-meep-python.lo ../src/libmeep.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath -inst-prefix-dir /build/reproducible-path/meep-1.29.0/debian/tmp) libtool: relink: x86_64-linux-gnu-g++ -fPIC -DPIC -shared -nostdlib /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crti.o /usr/lib/gcc/x86_64-linux-gnu/14/crtbeginS.o .libs/_meep_la-meep-python.o -L/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -lmeep -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lquadmath -lstdc++ -lm -lc -lgcc_s /usr/lib/gcc/x86_64-linux-gnu/14/crtendS.o /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crtn.o -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -Werror=format-security -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,_meep.so.33 -o .libs/_meep.so.33.0.0 libtool: install: /usr/bin/install -c .libs/_meep.so.33.0.0T /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep/_meep.so.33.0.0 libtool: install: (cd /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep && { ln -s -f _meep.so.33.0.0 _meep.so.33 || { rm -f _meep.so.33 && ln -s _meep.so.33.0.0 _meep.so.33; }; }) @@ -95572,9 +95596,9 @@ Byte-compiling python modules (more optimized versions) ... __init__.py binary_partition_utils.py chunk_balancer.py geom.py simulation.py source.py timing_measurements.py visualization.py materials.py verbosity_mgr.py /usr/bin/mkdir -p '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep/mpb' - /bin/bash ../libtool --mode=install /usr/bin/install -c _mpb.la '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep/mpb' + /bin/sh ../libtool --mode=install /usr/bin/install -c _mpb.la '/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep/mpb' libtool: warning: relinking '_mpb.la' -libtool: install: (cd /build/reproducible-path/meep-1.29.0/python; /bin/bash "/build/reproducible-path/meep-1.29.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _mpb.la -rpath /usr/lib/python3.13/site-packages/meep/mpb _mpb_la-mpb-python.lo ../libpympb/libpympb.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath -inst-prefix-dir /build/reproducible-path/meep-1.29.0/debian/tmp) +libtool: install: (cd /build/reproducible-path/meep-1.29.0/python; /bin/sh "/build/reproducible-path/meep-1.29.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 33:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _mpb.la -rpath /usr/lib/python3.13/site-packages/meep/mpb _mpb_la-mpb-python.lo ../libpympb/libpympb.la -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas -lm -lmpb -lharminv -llapack -lblas -lfftw3 -lm -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/x86_64-linux-gnu -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lm -lquadmath -inst-prefix-dir /build/reproducible-path/meep-1.29.0/debian/tmp) libtool: relink: x86_64-linux-gnu-g++ -fPIC -DPIC -shared -nostdlib /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crti.o /usr/lib/gcc/x86_64-linux-gnu/14/crtbeginS.o .libs/_mpb_la-mpb-python.o -L/build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/x86_64-linux-gnu -L/usr/lib/x86_64-linux-gnu -lpympb -lGDSII -lctlgeom -lhdf5 -lz -lgsl -lgslcblas /usr/lib/libmpb.a -lharminv -llapack -lblas -L/usr/lib/gcc/x86_64-linux-gnu/14 -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-linux-gnu/14/../../../../lib -L/lib/x86_64-linux-gnu -L/lib/../lib -L/usr/lib/../lib -L/usr/lib/gcc/x86_64-linux-gnu/14/../../.. -L/usr/lib/x86_64-linux-gnu/hdf5/serial -lfftw3 -lgfortran -lquadmath -lstdc++ -lm -lc -lgcc_s /usr/lib/gcc/x86_64-linux-gnu/14/crtendS.o /usr/lib/gcc/x86_64-linux-gnu/14/../../../x86_64-linux-gnu/crtn.o -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.29.0=. -fstack-protector-strong -Werror=format-security -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,_mpb.so.33 -o .libs/_mpb.so.33.0.0 libtool: install: /usr/bin/install -c .libs/_mpb.so.33.0.0T /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep/mpb/_mpb.so.33.0.0 libtool: install: (cd /build/reproducible-path/meep-1.29.0/debian/tmp/usr/lib/python3.13/site-packages/meep/mpb && { ln -s -f _mpb.so.33.0.0 _mpb.so.33 || { rm -f _mpb.so.33 && ln -s _mpb.so.33.0.0 _mpb.so.33; }; }) @@ -95640,30 +95664,30 @@ debian/rules override_dh_shlibdeps make[1]: Entering directory '/build/reproducible-path/meep-1.29.0' dh_shlibdeps -dpkg-shlibdeps: warning: debian/python3-meep/usr/lib/python3/dist-packages/meep/mpb/_mpb.so.33.0.0 contains an unresolvable reference to symbol PyTuple_New: it's probably a plugin -dpkg-shlibdeps: warning: 98 other similar warnings have been skipped (use -v to see them all) -dpkg-shlibdeps: warning: debian/python3-meep/usr/lib/python3/dist-packages/meep/_meep.so.33.0.0 contains an unresolvable reference to symbol PyObject_GetIter: it's probably a plugin +dpkg-shlibdeps: warning: debian/python3-meep/usr/lib/python3/dist-packages/meep/_meep.so.33.0.0 contains an unresolvable reference to symbol PyErr_Occurred: it's probably a plugin dpkg-shlibdeps: warning: 107 other similar warnings have been skipped (use -v to see them all) +dpkg-shlibdeps: warning: debian/python3-meep/usr/lib/python3/dist-packages/meep/mpb/_mpb.so.33.0.0 contains an unresolvable reference to symbol PyCapsule_GetPointer: it's probably a plugin +dpkg-shlibdeps: warning: 98 other similar warnings have been skipped (use -v to see them all) dh_numpy3 make[1]: Leaving directory '/build/reproducible-path/meep-1.29.0' dh_installdeb dh_gencontrol -dpkg-gencontrol: warning: package meep: substitution variable ${python3:Depends} unused, but is defined -dpkg-gencontrol: warning: package libmeep-dev: substitution variable ${python3:Depends} unused, but is defined -dpkg-gencontrol: warning: package python3-meep: substitution variable ${python3:Depends} unused, but is defined dpkg-gencontrol: warning: package libmeep33: substitution variable ${python3:Depends} unused, but is defined dpkg-gencontrol: warning: package meep: substitution variable ${python3:Depends} unused, but is defined dpkg-gencontrol: warning: package python3-meep: substitution variable ${python3:Depends} unused, but is defined +dpkg-gencontrol: warning: package libmeep-dev: substitution variable ${python3:Depends} unused, but is defined dpkg-gencontrol: warning: package libmeep33: substitution variable ${python3:Depends} unused, but is defined +dpkg-gencontrol: warning: package python3-meep: substitution variable ${python3:Depends} unused, but is defined +dpkg-gencontrol: warning: package meep: substitution variable ${python3:Depends} unused, but is defined dh_md5sums dh_builddeb -dpkg-deb: building package 'python3-meep-dbgsym' in '../python3-meep-dbgsym_1.29.0-1_amd64.deb'. -dpkg-deb: building package 'meep' in '../meep_1.29.0-1_amd64.deb'. -dpkg-deb: building package 'libmeep33-dbgsym' in '../libmeep33-dbgsym_1.29.0-1_amd64.deb'. -dpkg-deb: building package 'libmeep33' in '../libmeep33_1.29.0-1_amd64.deb'. -dpkg-deb: building package 'python3-meep' in '../python3-meep_1.29.0-1_amd64.deb'. dpkg-deb: building package 'meep-dbgsym' in '../meep-dbgsym_1.29.0-1_amd64.deb'. dpkg-deb: building package 'libmeep-dev' in '../libmeep-dev_1.29.0-1_amd64.deb'. +dpkg-deb: building package 'meep' in '../meep_1.29.0-1_amd64.deb'. +dpkg-deb: building package 'python3-meep' in '../python3-meep_1.29.0-1_amd64.deb'. +dpkg-deb: building package 'libmeep33' in '../libmeep33_1.29.0-1_amd64.deb'. +dpkg-deb: building package 'libmeep33-dbgsym' in '../libmeep33-dbgsym_1.29.0-1_amd64.deb'. +dpkg-deb: building package 'python3-meep-dbgsym' in '../python3-meep-dbgsym_1.29.0-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../meep_1.29.0-1_amd64.buildinfo dpkg-genchanges --build=binary -O../meep_1.29.0-1_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -95671,12 +95695,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1726365/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1726365/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/2341410 and its subdirectories -I: Current time: Sun Apr 12 01:45:10 -12 2026 -I: pbuilder-time-stamp: 1776001510 +I: removing directory /srv/workspace/pbuilder/1726365 and its subdirectories +I: Current time: Tue Mar 11 06:44:18 +14 2025 +I: pbuilder-time-stamp: 1741625058