Diff of the two buildlogs: -- --- b1/build.log 2024-08-25 05:09:23.448512220 +0000 +++ b2/build.log 2024-08-25 05:44:23.855264590 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat Aug 24 11:24:54 -12 2024 -I: pbuilder-time-stamp: 1724541894 +I: Current time: Sun Sep 28 01:32:25 +14 2025 +I: pbuilder-time-stamp: 1758972745 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -29,52 +29,84 @@ 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/2611368/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1509364/tmp/hooks/D01_modify_environment starting +debug: Running on ionos5-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 Sep 27 11:32 /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/1509364/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1509364/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=20 ' - DISTRIBUTION='unstable' - 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]="32" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.32(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=42 ' + DIRSTACK=() + DISTRIBUTION=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='75726ec1d9f04e28840a395ce974469b' - 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='2611368' - PS1='# ' - PS2='> ' + INVOCATION_ID=3a704e077c844c17a721281dc8b295f0 + 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=1509364 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.7wUZaZkm/pbuilderrc_GdFn --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.7wUZaZkm/b1 --logfile b1/build.log meep_1.25.0-4.dsc' - SUDO_GID='110' - SUDO_UID='105' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + 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.7wUZaZkm/pbuilderrc_5Vk9 --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.7wUZaZkm/b2 --logfile b2/build.log meep_1.25.0-4.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://213.165.73.152:3128 I: uname -a - Linux ionos1-amd64 6.1.0-23-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.99-1 (2024-07-15) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.9.7+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.9.7-1~bpo12+1 (2024-07-03) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Aug 4 21:30 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2611368/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Aug 4 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1509364/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -420,7 +452,7 @@ Get: 264 http://deb.debian.org/debian unstable/main amd64 python3-setuptools all 73.0.1-1 [748 kB] Get: 265 http://deb.debian.org/debian unstable/main amd64 quilt all 0.68-1 [437 kB] Get: 266 http://deb.debian.org/debian unstable/main amd64 swig amd64 4.2.1-1 [1437 kB] -Fetched 215 MB in 4s (58.0 MB/s) +Fetched 215 MB in 2s (102 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.12-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 ... 19730 files and directories currently installed.) @@ -1286,8 +1318,8 @@ Setting up tzdata (2024a-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Sat Aug 24 23:26:39 UTC 2024. -Universal Time is now: Sat Aug 24 23:26:39 UTC 2024. +Local time is now: Sat Sep 27 11:33:23 UTC 2025. +Universal Time is now: Sat Sep 27 11:33:23 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up unicode-data (15.1.0-1) ... @@ -1527,7 +1559,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/meep-1.25.0/ && 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_1.25.0-4_source.changes +I: user script /srv/workspace/pbuilder/1509364/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/1509364/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/meep-1.25.0/ && 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_1.25.0-4_source.changes dpkg-buildpackage: info: source package meep dpkg-buildpackage: info: source version 1.25.0-4 dpkg-buildpackage: info: source distribution unstable @@ -1797,7 +1833,7 @@ config.status: executing libtool commands make[1]: Leaving directory '/build/reproducible-path/meep-1.25.0' dh_auto_build - make -j20 + make -j42 make[1]: Entering directory '/build/reproducible-path/meep-1.25.0' make all-recursive make[2]: Entering directory '/build/reproducible-path/meep-1.25.0' @@ -1808,7 +1844,7 @@ make[4]: Entering directory '/build/reproducible-path/meep-1.25.0/src' make[4]: warning: jobserver unavailable: using -j1. Add '+' to parent make rule. 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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0/src' (echo "/* This file was automatically generated --- DO NOT EDIT */"; echo; ../src/sphere_quad) > sphere-quad.h @@ -1816,211 +1852,99 @@ make[4]: Entering directory '/build/reproducible-path/meep-1.25.0/src' Making all in support make[5]: Entering directory '/build/reproducible-path/meep-1.25.0/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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0/src/support' make[5]: Entering directory '/build/reproducible-path/meep-1.25.0/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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o boundaries.lo boundaries.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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o bicgstab.lo bicgstab.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-1.25.0=. 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-ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -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-1.25.0=. -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 -In file included from sources.cpp:27: -meep_internals.hpp: In constructor 'meep::src_vol::src_vol(meep::component, meep::src_time*, std::vector&&, std::vector >&&, bool)': -meep_internals.hpp:82:38: warning: 'meep::src_vol::amp' will be initialized after [-Wreorder] - 82 | std::vector > amp; // amplitudes - | ^~~ -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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c stress.cpp -fPIC -DPIC -o .libs/stress.o -meep_internals.hpp:78:8: warning: 'bool meep::src_vol::needs_boundary_fix' [-Wreorder] - 78 | 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 &&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-1.25.0=. -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/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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o structure.lo structure.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-1.25.0=. -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:980, - 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:54:35: note: '__builtin___snprintf_chk' output between 5 and 304 bytes into a destination of size 300 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __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:54:35: note: '__builtin___snprintf_chk' output between 2 and 600 bytes into a destination of size 300 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __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:54:35: note: '__builtin___snprintf_chk' output between 7 and 315 bytes into a destination of size 300 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __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-1.25.0=. -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 -/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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o structure_dump.lo structure_dump.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-1.25.0=. -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-1.25.0=. -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 '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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c susceptibility.cpp -fPIC -DPIC -o .libs/susceptibility.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); - | ~~~~~~~~~^~~~~~~~~~~~~ -/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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o time.lo time.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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o update_eh.lo update_eh.cpp -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) { -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-1.25.0=. -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-1.25.0=. -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 -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-1.25.0=. -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-1.25.0=. -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 -/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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mpb.cpp -fPIC -DPIC -o .libs/mpb.o -/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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o update_pols.lo update_pols.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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c mympi.cpp -fPIC -DPIC -o .libs/mympi.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-1.25.0=. -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/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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o vec.lo vec.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-1.25.0=. -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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c structure.cpp -fPIC -DPIC -o .libs/structure.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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 +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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/usr/include/guile/3.0 -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -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-1.25.0=. -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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c stress.cpp -fPIC -DPIC -o .libs/stress.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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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.cpp:91: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 91 | PLOOP_OVER_IVECS(gv, is, ie, i) { step_generic.cpp:97: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] @@ -2047,6 +1971,8 @@ 189 | PLOOP_OVER_IVECS(gv, is, ie, i) { step_generic.cpp:202: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 202 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic_stride1.cpp:93: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 93 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic.cpp:216: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 216 | PLOOP_OVER_IVECS(gv, is, ie, i) { step_generic.cpp:229: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] @@ -2081,48 +2007,12 @@ 447 | PLOOP_OVER_IVECS(gv, is, ie, i) { step_generic.cpp:460: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 460 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:473: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 473 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:484: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 484 | 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:506: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 506 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:517: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 517 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:526: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 526 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:535: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 535 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:548: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 548 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:558: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 558 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:568: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 568 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:576: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 576 | PLOOP_OVER_IVECS(gv, is, ie, i) { -step_generic.cpp:583: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 583 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] = g[i]; } -/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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o meepgeom.lo meepgeom.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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -c -o GDSIIgeom.lo GDSIIgeom.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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 -/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-1.25.0=. -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-1.25.0=. -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 -meepgeom.cpp:2959: warning: ignoring '#pragma unroll ' [-Wunknown-pragmas] - 2959 | #pragma unroll -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-1.25.0=. -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 -step_generic_stride1.cpp:93: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] - 93 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:93: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] step_generic_stride1.cpp:99: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 99 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:99: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] +step_generic.cpp:473: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 473 | PLOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:106: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 106 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:106: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] @@ -2138,17 +2028,39 @@ step_generic_stride1.cpp:140: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 140 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:140: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] +step_generic.cpp:484: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 484 | PLOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:148: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 148 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:148: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] step_generic_stride1.cpp:164: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 164 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:164: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] +step_generic.cpp:494: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 494 | PLOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:174: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 174 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { step_generic_stride1.cpp:174: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] step_generic_stride1.cpp:184: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 184 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:506: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 506 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:517: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 517 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:526: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 526 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:535: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 535 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:548: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 548 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:558: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 558 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:568: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 568 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:576: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 576 | PLOOP_OVER_IVECS(gv, is, ie, i) { +step_generic.cpp:583: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 583 | PLOOP_OVER_IVECS(gv, is, ie, i) { f[i] = g[i]; } step_generic_stride1.cpp:184: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] step_generic_stride1.cpp:191: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 191 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { @@ -2243,49 +2155,86 @@ step_generic_stride1.cpp:585: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] 585 | PS1LOOP_OVER_IVECS(gv, is, ie, i) { f[i] = g[i]; } step_generic_stride1.cpp:585: warning: ignoring '#pragma omp simd' [-Wunknown-pragmas] -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-1.25.0=. -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-1.25.0=. -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 -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); - | ^~~~~~~~~~~~~~~~~~~ +dft.cpp:269: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 269 | PLOOP_OVER_IVECS(fc->gv, is, ie, idx) { +step.cpp:144: warning: ignoring '#pragma omp parallel' [-Wunknown-pragmas] + 144 | CHUNK_OPENMP +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) { +meepgeom.cpp:2959: warning: ignoring '#pragma unroll ' [-Wunknown-pragmas] + 2959 | #pragma unroll +In file included from sources.cpp:27: +meep_internals.hpp: In constructor 'meep::src_vol::src_vol(meep::component, meep::src_time*, std::vector&&, std::vector >&&, bool)': +meep_internals.hpp:82:38: warning: 'meep::src_vol::amp' will be initialized after [-Wreorder] + 82 | std::vector > amp; // amplitudes + | ^~~ +meep_internals.hpp:78:8: warning: 'bool meep::src_vol::needs_boundary_fix' [-Wreorder] + 78 | 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 &&ind, + | ^~~~~~~ +monitor.cpp: In member function 'std::complex 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]; + | ^~~~~~~~~ +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:980, - from structure_dump.cpp:22: + from output_directory.cpp:18: 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:54:35: note: '__builtin___snprintf_chk' output between 14 and 43 bytes into a destination of size 20 + 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:54:35: note: '__builtin___snprintf_chk' output between 5 and 304 bytes into a destination of size 300 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __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-1.25.0=. -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-1.25.0=. -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) { - | ^~~~~~~~~~~~ -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] +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 'void meep::structure::load(const char*, bool)' at structure_dump.cpp:748:19: -/usr/include/x86_64-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 14 and 24 bytes into a destination of size 20 + 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:54:35: note: '__builtin___snprintf_chk' output between 2 and 600 bytes into a destination of size 300 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __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:54:35: note: '__builtin___snprintf_chk' output between 7 and 315 bytes into a destination of size 300 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 55 | __glibc_objsize (__s), __fmt, | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __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-1.25.0=. -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 +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-1.25.0=. -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 +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 meep_geom::get_material_gradient(const meep::vec&, meep::component, meep::component, std::complex, double, geom_epsilon*, meep::grid_volume&, double, double*, int)': meepgeom.cpp:2685:46: warning: unused variable 'dA_du' [-Wunused-variable] 2685 | std::complex row_1[3], row_2[3], dA_du[3]; @@ -2300,6 +2249,7 @@ | | | | int size_t {aka long unsigned int} | %ld +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-1.25.0=. -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 meepgeom.cpp:2854:75: warning: format '%d' expects argument of type 'int', but argument 3 has type 'std::vector::size_type' {aka 'long unsigned int'} [-Wformat=] 2854 | meep::abort("Supplied frequencies %d don't match dft frequencies %d\n", nf, | ~^ @@ -2341,13 +2291,96 @@ meepgeom.cpp:2832:88: warning: unused parameter 'where' [-Wunused-parameter] 2832 | double scalegrad, meep::grid_volume &gv, meep::volume &where, | ~~~~~~~~~~~~~~^~~~~ -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 meepgeom.cpp: In function 'std::complex 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-1.25.0=. -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 +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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 +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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 +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-1.25.0=. -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-1.25.0=. -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 +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-1.25.0=. -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 +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); + | ~~~~~~~~~^~~~~~~~~~~~~ +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:980, + 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:54:35: note: '__builtin___snprintf_chk' output between 14 and 43 bytes into a destination of size 20 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __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-1.25.0=. -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 +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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 +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-1.25.0=. -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-1.25.0=. -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 +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:54:35: note: '__builtin___snprintf_chk' output between 14 and 24 bytes into a destination of size 20 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 +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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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, std::complex, double, meep::grid_volume&, double)': meepgeom.cpp:2824:28: warning: 'kind' may be used uninitialized [-Wmaybe-uninitialized] @@ -2358,10 +2391,13 @@ 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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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 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-1.25.0=. -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 -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 30:0:0 -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: 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-1.25.0=. -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 +/bin/sh ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 30:0:0 -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 -fstack-protector-strong -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,libmeep.so.30 -o .libs/libmeep.so.30.0.0 libtool: link: (cd ".libs" && rm -f "libmeep.so.30" && ln -s "libmeep.so.30.0.0" "libmeep.so.30") libtool: link: (cd ".libs" && rm -f "libmeep.so" && ln -s "libmeep.so.30.0.0" "libmeep.so") @@ -2389,11 +2425,11 @@ ;;; or pass the --no-auto-compile argument to disable. ;;; compiling /usr/share/libctl/base/include.scm ;;; compiled /build/reproducible-path/meep-1.25.0/debian/.debhelper/generated/_source/home/.cache/guile/ccache/3.0-LE-8-4.7/usr/share/libctl/base/include.scm.go +swig -I../src -c++ -guile -o meep_wrap.cxx ./meep.i ;;; note: auto-compilation is enabled, set GUILE_AUTO_COMPILE=0 ;;; or pass the --no-auto-compile argument to disable. ;;; compiling /usr/share/libctl/base/include.scm ;;; compiled /build/reproducible-path/meep-1.25.0/debian/.debhelper/generated/_source/home/.cache/guile/ccache/3.0-LE-8-4.7/usr/share/libctl/base/include.scm.go -swig -I../src -c++ -guile -o meep_wrap.cxx ./meep.i cp -f /usr/share/libctl/base/main.c main.cpp cp -f /usr/share/libctl/utils/geom.c geom.cpp gen-ctl-io --cxx --code -o ctl-io.cpp meep.scm /usr/share/libctl @@ -2480,13 +2516,13 @@ meep_wrap.cxx:36145:12: warning: type qualifiers ignored on cast result type [-Wignored-qualifiers] 36145 | 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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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-1.25.0/scheme' make[3]: Leaving directory '/build/reproducible-path/meep-1.25.0/scheme' Making all in libpympb make[3]: Entering directory '/build/reproducible-path/meep-1.25.0/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-1.25.0=. -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-1.25.0=. -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-1.25.0=. -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:30:1: warning: multi-line comment [-Wcomment] 30 | // #define LOOP_XYZ(md) \ @@ -2511,7 +2547,7 @@ 2012 | 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-1.25.0=. -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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 30:0:0 -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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 30:0:0 -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-1.25.0/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 -fstack-protector-strong -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,libpympb.so.30 -o .libs/libpympb.so.30.0.0 libtool: link: (cd ".libs" && rm -f "libpympb.so.30" && ln -s "libpympb.so.30.0.0" "libpympb.so.30") libtool: link: (cd ".libs" && rm -f "libpympb.so" && ln -s "libpympb.so.30.0.0" "libpympb.so") @@ -2537,10 +2573,10 @@ fi make all-am make[4]: Entering directory '/build/reproducible-path/meep-1.25.0/python' -/bin/bash ../libtool --tag=CXX --mode=compile x86_64-linux-gnu-g++ -DHAVE_CONFIG_H -I. -I.. -I/usr/include/python3.12 -I/usr/lib/python3/dist-packages/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-1.25.0=. -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/python3.12 -I/usr/lib/python3/dist-packages/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-1.25.0=. -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/python3.12 -I/usr/lib/python3/dist-packages/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-1.25.0=. -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/python3.12 -I/usr/lib/python3/dist-packages/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-1.25.0=. -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/python3.12 -I/usr/lib/python3/dist-packages/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-1.25.0=. -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/python3.12 -I/usr/lib/python3/dist-packages/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-1.25.0=. -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/python3.12 -I/usr/lib/python3/dist-packages/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-1.25.0=. -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:3362: typemap_utils.cpp:115:18: warning: 'PyObject* py_volume_object()' defined but not used [-Wunused-function] 115 | static PyObject *py_volume_object() { @@ -2614,7 +2650,7 @@ typemap_utils.cpp:115:18: warning: 'PyObject* py_volume_object()' defined but not used [-Wunused-function] 115 | static PyObject *py_volume_object() { | ^~~~~~~~~~~~~~~~ -/bin/bash ../libtool --tag=CXX --mode=link x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 30:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _mpb.la -rpath /usr/lib/python3.12/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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 30:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _mpb.la -rpath /usr/lib/python3.12/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-1.25.0/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 -fstack-protector-strong -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,_mpb.so.30 -o .libs/_mpb.so.30.0.0 libtool: link: (cd ".libs" && rm -f "_mpb.so.30" && ln -s "_mpb.so.30.0.0" "_mpb.so.30") libtool: link: (cd ".libs" && rm -f "_mpb.so" && ln -s "_mpb.so.30.0.0" "_mpb.so") @@ -2622,7 +2658,7 @@ 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/python3.12 -I/usr/lib/python3/dist-packages/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-1.25.0=. -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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 30:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _meep.la -rpath /usr/lib/python3.12/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-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 30:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _meep.la -rpath /usr/lib/python3.12/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-1.25.0/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 -fstack-protector-strong -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,_meep.so.30 -o .libs/_meep.so.30.0.0 libtool: link: (cd ".libs" && rm -f "_meep.so.30" && ln -s "_meep.so.30.0.0" "_meep.so.30") libtool: link: (cd ".libs" && rm -f "_meep.so" && ln -s "_meep.so.30.0.0" "_meep.so") @@ -2677,94 +2713,94 @@ 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-1.25.0/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-1.25.0=. -fstack-protector-strong 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-./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/.libs/h5file.o +./src/.libs/multilevel-atom.o +./src/.libs/meepgeom.o +./src/.libs/cw_fields.o +./src/.libs/mympi.o +./src/.libs/libmeep.so +./src/.libs/fix_boundary_sources.o +./src/.libs/libmeep.la +./src/.libs/mpb.o +./src/.libs/near2far.o +./src/.libs/libmeep.a +./src/bands.cpp +./src/meepgeom.o +./src/cw_fields.o +./src/bicgstab.cpp +./src/update_pols.lo +./src/random.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 +./src/material_data.cpp +./src/meep_internals.hpp +./src/time.cpp +./src/multilevel-atom.lo +./src/fix_boundary_sources.o +./src/libmeep.la +./src/vec.lo +./src/mpb.o +./src/step_generic.cpp +./src/dft_ldos.cpp +./src/near2far.o +./src/output_directory.cpp +./debian +./debian/control +./debian/meep.install +./debian/watch +./debian/README.source +./debian/meep.manpages +./debian/libmeep30.install +./debian/changelog +./debian/meep.1 +./debian/rules +./debian/meep.docs +./debian/python3-meep.postinst +./debian/patches +./debian/patches/python-distutils.patch +./debian/patches/i386-fix.patch +./debian/patches/series +./debian/.debhelper +./debian/.debhelper/generated +./debian/.debhelper/generated/_source +./debian/.debhelper/generated/_source/home +./debian/.debhelper/generated/_source/home/.cache +./debian/.debhelper/generated/_source/home/.cache/guile +./debian/.debhelper/generated/_source/home/.cache/guile/ccache +./debian/.debhelper/generated/_source/home/.cache/guile/ccache/3.0-LE-8-4.7 +./debian/.debhelper/generated/_source/home/.cache/guile/ccache/3.0-LE-8-4.7/usr +./debian/.debhelper/generated/_source/home/.cache/guile/ccache/3.0-LE-8-4.7/usr/share +./debian/.debhelper/generated/_source/home/.cache/guile/ccache/3.0-LE-8-4.7/usr/share/libctl +./debian/.debhelper/generated/_source/home/.cache/guile/ccache/3.0-LE-8-4.7/usr/share/libctl/base +./debian/.debhelper/generated/_source/home/.cache/guile/ccache/3.0-LE-8-4.7/usr/share/libctl/base/include.scm.go +./debian/autoreconf.before +./debian/autoreconf.after +./debian/docs +./debian/libmeep30.lintian-overrides +./debian/python3-meep.install +./debian/upstream +./debian/upstream/metadata +./debian/python3-meep.prerm +./debian/libmeep-dev.install +./debian/copyright +./debian/source +./debian/source/format +./debian/source/lintian-overrides +./debian/missing-sources +./debian/missing-sources/modernizr-2.8.3.js +./debian/missing-sources/highlight.js +./debian/missing-sources/jquery-2.1.1.js +./add_type_hints.xonsh +./libpympb +./libpympb/libpympb_la-pympb.o +./libpympb/Makefile.in +./libpympb/libpympb_la-pympb.lo +./libpympb/Makefile +./libpympb/Makefile.am +./libpympb/pympb.cpp +./libpympb/.libs +./libpympb/.libs/libpympb_la-pympb.o +./libpympb/.libs/libpympb.a +./libpympb/.libs/libpympb.so.30.0.0 +./libpympb/.libs/libpympb.so +./libpympb/.libs/libpympb.lai +./libpympb/.libs/libpympb.so.30 +./libpympb/.libs/libpympb.la +./libpympb/pympb.hpp +./libpympb/libpympb.la +./stamp-h1 +./codecov.yml +./.clang-format +./.flake8 +./compile +./.gitattributes +./COPYRIGHT +./.pc +./.pc/python-distutils.patch +./.pc/python-distutils.patch/python +./.pc/python-distutils.patch/python/visualization.py +./.pc/python-distutils.patch/doc +./.pc/python-distutils.patch/doc/docs +./.pc/python-distutils.patch/doc/docs/setup.py +./.pc/python-distutils.patch/configure.ac +./.pc/.quilt_patches +./.pc/applied-patches +./.pc/.quilt_series +./.pc/.version +./.pre-commit-config.yaml +./configure.ac ======================================== meep 1.25.0: python/test-suite.log ======================================== @@ -4288,7 +4324,7 @@ FAIL: tests/test_adjoint_solver =============================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-l5a19c7y 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-sp_hfm1j 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. /usr/lib/python3/dist-packages/numpy/core/getlimits.py:549: UserWarning: The value of the smallest subnormal for type is zero. setattr(self, word, getattr(machar, word).flat[0]) /usr/lib/python3/dist-packages/numpy/core/getlimits.py:89: UserWarning: The value of the smallest subnormal for type is zero. @@ -4317,13 +4353,13 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 0.6473 s +Elapsed run time = 0.3785 s FAIL tests/test_adjoint_solver.py (exit status: 1) FAIL: tests/test_adjoint_utils ============================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-dtg73vp6 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-byfq_2o2 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. /usr/lib/python3/dist-packages/numpy/core/getlimits.py:549: UserWarning: The value of the smallest subnormal for type is zero. setattr(self, word, getattr(machar, word).flat[0]) /usr/lib/python3/dist-packages/numpy/core/getlimits.py:89: UserWarning: The value of the smallest subnormal for type is zero. @@ -4352,13 +4388,13 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 0.7453 s +Elapsed run time = 0.3429 s FAIL tests/test_adjoint_utils.py (exit status: 1) FAIL: tests/test_adjoint_cyl ============================ -Matplotlib created a temporary cache directory at /tmp/matplotlib-aeyktpmi 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-stp08ede 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. /usr/lib/python3/dist-packages/numpy/core/getlimits.py:549: UserWarning: The value of the smallest subnormal for type is zero. setattr(self, word, getattr(machar, word).flat[0]) /usr/lib/python3/dist-packages/numpy/core/getlimits.py:89: UserWarning: The value of the smallest subnormal for type is zero. @@ -4387,7 +4423,7 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 0.5738 s +Elapsed run time = 0.3362 s FAIL tests/test_adjoint_cyl.py (exit status: 1) FAIL: tests/test_adjoint_jax @@ -4402,13 +4438,13 @@ FAIL: tests/test_binary_partition_utils ======================================= -Matplotlib created a temporary cache directory at /tmp/matplotlib-6i2w37pd 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-md8jilr4 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-1.25.0/python/./tests/test_binary_partition_utils.py", line 6, in import parameterized ModuleNotFoundError: No module named 'parameterized' -Elapsed run time = 0.0054 s +Elapsed run time = 0.0028 s FAIL tests/test_binary_partition_utils.py (exit status: 1) FAIL: tests/test_binary_grating @@ -4423,19 +4459,19 @@ FAIL: tests/test_chunk_balancer =============================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-1thnhrdq 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-9875ku05 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-1.25.0/python/./tests/test_chunk_balancer.py", line 5, in import parameterized ModuleNotFoundError: No module named 'parameterized' -Elapsed run time = 0.0014 s +Elapsed run time = 0.0009 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-zyuqq4is 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-zyob4sz5 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. /usr/lib/python3/dist-packages/numpy/core/getlimits.py:549: UserWarning: The value of the smallest subnormal for type is zero. setattr(self, word, getattr(machar, word).flat[0]) /usr/lib/python3/dist-packages/numpy/core/getlimits.py:89: UserWarning: The value of the smallest subnormal for type is zero. @@ -4453,13 +4489,13 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 1.2718 s +Elapsed run time = 0.3345 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-bqcl0tz0 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-7djy39xn 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. /usr/lib/python3/dist-packages/numpy/core/getlimits.py:549: UserWarning: The value of the smallest subnormal for type is zero. setattr(self, word, getattr(machar, word).flat[0]) /usr/lib/python3/dist-packages/numpy/core/getlimits.py:89: UserWarning: The value of the smallest subnormal for type is zero. @@ -4488,15 +4524,15 @@ from autograd import grad, jacobian ModuleNotFoundError: No module named 'autograd' -Elapsed run time = 2.4598 s +Elapsed run time = 0.3362 s FAIL tests/test_material_grid.py (exit status: 1) FAIL: tests/test_mpb ==================== -Matplotlib created a temporary cache directory at /tmp/matplotlib-oace5lrp 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-xyrsuep1 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/meepfLckmx/test_anisotropic_2d_gap-0 +/tmp/meepfwWQZ2/test_anisotropic_2d_gap-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -4539,7 +4575,7 @@ 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: 0.00569915771484375 +elapsed time for initialization: 0.0018982887268066406 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... @@ -4650,7 +4686,7 @@ 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: 0.3675658702850342 +elapsed time for k point: 0.11671924591064453 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -4745,7 +4781,7 @@ 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: 0.45886874198913574 +elapsed time for k point: 0.16380596160888672 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. @@ -4838,7 +4874,7 @@ 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: 0.4281179904937744 +elapsed time for k point: 0.15855669975280762 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -4939,7 +4975,7 @@ 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: 0.503817081451416 +elapsed time for k point: 0.17329812049865723 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. @@ -5022,7 +5058,7 @@ 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: 0.4517331123352051 +elapsed time for k point: 0.14078474044799805 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -5099,7 +5135,7 @@ 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: 0.6158499717712402 +elapsed time for k point: 0.1305074691772461 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -5180,7 +5216,7 @@ 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: 0.5738580226898193 +elapsed time for k point: 0.13685822486877441 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -5259,7 +5295,7 @@ 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: 0.41165924072265625 +elapsed time for k point: 0.13397645950317383 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -5340,7 +5376,7 @@ 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: 0.3486001491546631 +elapsed time for k point: 0.13697052001953125 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -5429,7 +5465,7 @@ 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: 0.45267391204833984 +elapsed time for k point: 0.15151762962341309 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -5541,7 +5577,7 @@ 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: 0.5434136390686035 +elapsed time for k point: 0.19010496139526367 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -5635,7 +5671,7 @@ 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: 0.44304966926574707 +elapsed time for k point: 0.1582627296447754 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -5708,7 +5744,7 @@ 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: 0.3011605739593506 +elapsed time for k point: 0.12304472923278809 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 7 iterations. @@ -5795,7 +5831,7 @@ 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: 0.37790894508361816 +elapsed time for k point: 0.14816904067993164 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. @@ -5876,7 +5912,7 @@ 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: 0.3470728397369385 +elapsed time for k point: 0.13735747337341309 solve_kpoint (0,0,0): Solving for bands 3 to 8... linmin: converged after 4 iterations. @@ -5961,7 +5997,7 @@ 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: 0.2848236560821533 +..elapsed time for k point: 0.08851814270019531 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> @@ -5970,15 +6006,15 @@ 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: 6.918726444244385 +total elapsed time for run: 2.2908942699432373 done -/tmp/meepfLckmx/test_anisotropic_2d_gap-0: 6.92s +/tmp/meepfwWQZ2/test_anisotropic_2d_gap-0: 2.29s -/tmp/meepfLckmx/test_attribute_accessors-0 +/tmp/meepfwWQZ2/test_attribute_accessors-0 ======================== -/tmp/meepfLckmx/test_attribute_accessors-0: 0.00s +/tmp/meepfwWQZ2/test_attribute_accessors-0: 0.00s -/tmp/meepfLckmx/test_bragg-0 +/tmp/meepfwWQZ2/test_bragg-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -6006,7 +6042,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.0, 0.0> -elapsed time for initialization: 0.0009312629699707031 +elapsed time for initialization: 0.0001780986785888672 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... @@ -6018,7 +6054,7 @@ 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 53.1157%) + switching to approximate line minimization (decrease time by 53.125%) iteration 4: trace = 18.64391851739208 (0.846506% change) iteration 5: trace = 18.63017879178811 (0.0737226% change) iteration 6: trace = 18.62916087316935 (0.00546396% change) @@ -6027,24 +6063,19 @@ 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) - linmin: converged after 3 iterations. - iteration 13: trace = 18.62908769486412 (3.38182e-10% change) - linmin: converged after 3 iterations. - iteration 14: trace = 18.6290876949044 (2.16225e-10% change) - linmin: converged after 3 iterations. - iteration 15: trace = 18.62908769488703 (9.32561e-11% change) -Finished solving for bands 1 to 8 after 15 iterations. + 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. 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: 0.005461931228637695 -total elapsed time for run: 0.00670313835144043 +elapsed time for k point: 0.0020599365234375 +total elapsed time for run: 0.002279520034790039 done -Fixing h-field (band 8) phase by 0.909549 + -0.415597i; max ampl. = 1.96664 -.Outputting fields to /tmp/meepfLckmx/test_bragg-0-h.k01.b08.y.tm.h5... -/tmp/meepfLckmx/test_bragg-0: 0.06s +Fixing h-field (band 8) phase by 0.909549 + -0.415598i; max ampl. = 1.96664 +.Outputting fields to /tmp/meepfwWQZ2/test_bragg-0-h.k01.b08.y.tm.h5... +/tmp/meepfwWQZ2/test_bragg-0: 0.01s -/tmp/meepfLckmx/test_bragg_sine-0 +/tmp/meepfwWQZ2/test_bragg_sine-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -6080,7 +6111,7 @@ 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: 0.010800600051879883 +elapsed time for initialization: 0.003336668014526367 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... @@ -6106,293 +6137,252 @@ linmin: converged after 8 iterations. iteration 9: trace = 11.07305297898712 (0.0662356% change) linmin: converged after 6 iterations. - switching to approximate line minimization (decrease time by 50.3623%) iteration 10: trace = 11.07180720675659 (0.0112511% change) - iteration 11: trace = 11.07168908155082 (0.00106691% change) - switching back to exact line minimization - iteration 12: trace = 11.07167953699352 (8.62069e-05% change) linmin: converged after 4 iterations. - iteration 13: trace = 11.07167895390288 (5.26651e-06% change) + iteration 11: trace = 11.07168891574546 (0.0010684% change) + linmin: converged after 6 iterations. + iteration 12: trace = 11.07167969018408 (8.33257e-05% change) linmin: converged after 4 iterations. - iteration 14: trace = 11.07167877514934 (1.61451e-06% change) - large trace change predicted (8.29512e-06%) + iteration 13: trace = 11.07167909042108 (5.41709e-06% change) + linmin: converged after 6 iterations. + iteration 14: trace = 11.07167890182987 (1.70337e-06% change) + large trace change predicted (8.12195e-06%) linmin: converged after 4 iterations. - iteration 15: trace = 11.07167785674262 (8.2951e-06% change) - large trace change predicted (2.41497e-05%) - linmin: converged after 21 iterations. - switching to approximate line minimization (decrease time by 66.9789%) - iteration 16: trace = 11.07167518269381 (2.41522e-05% change) - iteration 17: trace = 11.07167455461166 (5.67287e-06% change) - iteration 18: trace = 11.07167451778546 (3.32616e-07% change) - iteration 19: trace = 11.07167451473535 (2.75488e-08% change) - iteration 20: trace = 11.07167451450071 (2.1193e-09% change) - iteration 21: trace = 11.07167451446196 (3.49971e-10% change) - iteration 22: trace = 11.07167451433725 (1.12643e-09% change) - iteration 23: trace = 11.07167451374358 (5.36202e-09% change) - iteration 24: trace = 11.07167451350825 (2.12555e-09% change) - iteration 25: trace = 11.07167451349427 (1.26219e-10% change) - iteration 26: trace = 11.07167451349329 (8.92055e-12% change) -Finished solving for bands 2 to 8 after 26 iterations. + iteration 15: trace = 11.07167800259409 (8.12195e-06% change) + large trace change predicted (2.54249e-05%) + linmin: converged after 13 iterations. + switching to approximate line minimization (decrease time by 60.6667%) + iteration 16: trace = 11.07167518731303 (2.54278e-05% change) + iteration 17: trace = 11.07167456090449 (5.65776e-06% change) + iteration 18: trace = 11.07167451845372 (3.83418e-07% change) + iteration 19: trace = 11.0716745146616 (3.42506e-08% change) + iteration 20: trace = 11.07167451442014 (2.18088e-09% change) + iteration 21: trace = 11.07167451438608 (3.07583e-10% change) + iteration 22: trace = 11.07167451438342 (2.40662e-11% change) +Finished solving for bands 2 to 8 after 22 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: 0.009434938430786133 +elapsed time for k point: 0.0030126571655273438 solve_kpoint (0.05,0,0): Solving for bands 1 to 8... - linmin: converged after 9 iterations. - iteration 1: trace = 11.04205761239203 (0.320421% change) + linmin: converged after 8 iterations. + iteration 1: trace = 11.04206955262355 (0.320499% change) linmin: converged after 12 iterations. - switching to approximate line minimization (decrease time by 59.6206%) - iteration 2: trace = 11.02779517940075 (0.129248% change) - iteration 3: trace = 11.02770639838212 (0.000805069% change) + switching to approximate line minimization (decrease time by 59.2391%) + iteration 2: trace = 11.02780896838892 (0.129231% change) + iteration 3: trace = 11.02772008156092 (0.000806028% change) switching back to exact line minimization - large trace change predicted (0.0933012%) + large trace change predicted (0.0933415%) linmin: converged after 10 iterations. - iteration 4: trace = 11.01806902115131 (0.0874306% change) - linmin: converged after 7 iterations. - iteration 5: trace = 11.01664557712894 (0.01292% change) + iteration 4: trace = 11.01808188010612 (0.087438% change) + linmin: converged after 6 iterations. + iteration 5: trace = 11.01665829223711 (0.0129213% change) + linmin: converged after 12 iterations. + iteration 6: trace = 11.01541748904653 (0.0112636% change) linmin: converged after 7 iterations. - iteration 6: trace = 11.01540503899469 (0.0112612% change) - linmin: converged after 8 iterations. - iteration 7: trace = 11.01434070597949 (0.00966269% change) + iteration 7: trace = 11.01435266966481 (0.00966709% change) linmin: converged after 6 iterations. - iteration 8: trace = 11.01352800708674 (0.00737882% change) + iteration 8: trace = 11.01353949624207 (0.00738313% change) linmin: converged after 6 iterations. - iteration 9: trace = 11.01297498202348 (0.00502145% change) + iteration 9: trace = 11.01298611923383 (0.00502464% change) linmin: converged after 5 iterations. - iteration 10: trace = 11.01260494038318 (0.00336011% change) + iteration 10: trace = 11.01261586808088 (0.00336201% change) linmin: converged after 6 iterations. - iteration 11: trace = 11.01234725558306 (0.00233994% change) + iteration 11: trace = 11.01235805622353 (0.00234109% change) linmin: converged after 6 iterations. - iteration 12: trace = 11.01215859082687 (0.00171323% change) + iteration 12: trace = 11.01216931943055 (0.00171388% change) linmin: converged after 5 iterations. - iteration 13: trace = 11.01201392804845 (0.00131367% change) + iteration 13: trace = 11.01202460002592 (0.00131419% change) linmin: converged after 5 iterations. - iteration 14: trace = 11.01189842080813 (0.00104893% change) + iteration 14: trace = 11.01190905172292 (0.0010493% change) linmin: converged after 5 iterations. - iteration 15: trace = 11.01180285364197 (0.000867857% change) + iteration 15: trace = 11.01181345496043 (0.000868125% change) linmin: converged after 5 iterations. - iteration 16: trace = 11.01172122839425 (0.000741255% change) + iteration 16: trace = 11.01173180794388 (0.000741452% change) linmin: converged after 5 iterations. - iteration 17: trace = 11.01164945699183 (0.000651775% change) + iteration 17: trace = 11.01166002032833 (0.000651922% change) linmin: converged after 6 iterations. - iteration 18: trace = 11.01158462214195 (0.000588786% change) - linmin: converged after 5 iterations. - iteration 19: trace = 11.01152453856747 (0.000545641% change) - linmin: converged after 5 iterations. - iteration 20: trace = 11.01146748259628 (0.000518149% change) - linmin: converged after 5 iterations. - iteration 21: trace = 11.01141201680191 (0.000503711% change) + iteration 18: trace = 11.01159517356121 (0.000588894% change) linmin: converged after 5 iterations. - iteration 22: trace = 11.01135687332803 (0.000500786% change) - linmin: converged after 5 iterations. - iteration 23: trace = 11.01130087180432 (0.000508581% change) - linmin: converged after 5 iterations. - iteration 24: trace = 11.01124286187102 (0.000526823% change) + iteration 19: trace = 11.01153508173038 (0.000545716% change) + linmin: converged after 6 iterations. + iteration 20: trace = 11.01147802033475 (0.000518198% change) + linmin: converged after 6 iterations. + iteration 21: trace = 11.01142255170843 (0.000503736% change) linmin: converged after 5 iterations. - iteration 25: trace = 11.01118168310649 (0.000555604% change) + iteration 22: trace = 11.01136740757644 (0.000500792% change) linmin: converged after 5 iterations. - iteration 26: trace = 11.01111613854519 (0.000595256% change) + iteration 23: trace = 11.01131140758369 (0.000508567% change) linmin: converged after 5 iterations. - iteration 27: trace = 11.01104498383243 (0.00064621% change) + iteration 24: trace = 11.01125340147553 (0.000526788% change) + linmin: converged after 6 iterations. + iteration 25: trace = 11.01119222862673 (0.00055555% change) + linmin: converged after 8 iterations. + iteration 26: trace = 11.01112669212019 (0.000595183% change) linmin: converged after 5 iterations. - iteration 28: trace = 11.0109669315139 (0.000708857% change) + iteration 27: trace = 11.01105554814261 (0.000646112% change) linmin: converged after 5 iterations. - iteration 29: trace = 11.01088067066227 (0.000783412% change) + iteration 28: trace = 11.01097750888802 (0.000708738% change) + linmin: converged after 8 iterations. + iteration 29: trace = 11.01089126395248 (0.000783266% change) + linmin: converged after 8 iterations. + iteration 30: trace = 11.01079551337918 (0.000869603% change) linmin: converged after 6 iterations. - iteration 30: trace = 11.01078490232672 (0.000869765% change) + iteration 31: trace = 11.01068901972037 (0.00096718% change) linmin: converged after 6 iterations. - iteration 31: trace = 11.01067839020491 (0.000967348% change) - linmin: converged after 7 iterations. - iteration 32: trace = 11.0105600128615 (0.00107512% change) + iteration 32: trace = 11.01057066107897 (0.00107495% change) linmin: converged after 5 iterations. - iteration 33: trace = 11.01042882708265 (0.00119146% change) + iteration 33: trace = 11.01043949292692 (0.0011913% change) + linmin: converged after 6 iterations. + iteration 34: trace = 11.01029479656469 (0.00131418% change) + linmin: converged after 7 iterations. + iteration 35: trace = 11.01013617169209 (0.00144071% change) linmin: converged after 5 iterations. - iteration 34: trace = 11.01028411593788 (0.00131432% change) + iteration 36: trace = 11.00996354436245 (0.00156791% change) + linmin: converged after 7 iterations. + iteration 37: trace = 11.00977724074104 (0.00169215% change) linmin: converged after 5 iterations. - iteration 35: trace = 11.01012546716906 (0.00144092% change) + iteration 38: trace = 11.0095781987202 (0.00180788% change) linmin: converged after 7 iterations. - iteration 36: trace = 11.009952815363 (0.00156813% change) - linmin: converged after 8 iterations. - iteration 37: trace = 11.00976651982569 (0.00169208% change) - linmin: converged after 9 iterations. - iteration 38: trace = 11.00956748742987 (0.0018078% change) + iteration 39: trace = 11.00936779295864 (0.00191113% change) linmin: converged after 7 iterations. - iteration 39: trace = 11.00935718202348 (0.00191022% change) - linmin: converged after 5 iterations. - iteration 40: trace = 11.00913764530756 (0.00199411% change) - linmin: converged after 5 iterations. - iteration 41: trace = 11.00891171068526 (0.00205227% change) - linmin: converged after 5 iterations. - iteration 42: trace = 11.0086826191372 (0.00208099% change) - linmin: converged after 5 iterations. - iteration 43: trace = 11.00845377433909 (0.00207879% change) - linmin: converged after 8 iterations. - iteration 44: trace = 11.00822835525896 (0.00204771% change) + iteration 40: trace = 11.00914820315747 (0.00199459% change) linmin: converged after 8 iterations. - iteration 45: trace = 11.00800905551482 (0.00199216% change) + iteration 41: trace = 11.00892219819203 (0.0020529% change) linmin: converged after 5 iterations. - iteration 46: trace = 11.00779762728113 (0.00192069% change) + iteration 42: trace = 11.0086931226263 (0.00208084% change) + linmin: converged after 4 iterations. + iteration 43: trace = 11.00846417847862 (0.00207969% change) linmin: converged after 8 iterations. - iteration 47: trace = 11.00759507849305 (0.00184007% change) - linmin: converged after 6 iterations. - iteration 48: trace = 11.00740192703792 (0.00175473% change) + iteration 44: trace = 11.00823865320097 (0.00204867% change) linmin: converged after 7 iterations. - iteration 49: trace = 11.00721799539993 (0.001671% change) - linmin: converged after 7 iterations. - iteration 50: trace = 11.00704296133696 (0.00159019% change) - linmin: converged after 6 iterations. - iteration 51: trace = 11.0068762261543 (0.00151482% change) - linmin: converged after 6 iterations. - iteration 52: trace = 11.00671714683726 (0.00144528% change) - linmin: converged after 9 iterations. - iteration 53: trace = 11.00656514186231 (0.00138103% change) + iteration 45: trace = 11.00801924819832 (0.00199312% change) + linmin: converged after 5 iterations. + iteration 46: trace = 11.00780764488893 (0.00192228% change) linmin: converged after 6 iterations. - iteration 54: trace = 11.00641961549914 (0.00132219% change) + iteration 47: trace = 11.00760499872322 (0.00184095% change) linmin: converged after 7 iterations. - iteration 55: trace = 11.00628004199658 (0.00126812% change) + iteration 48: trace = 11.00741171300463 (0.00175594% change) linmin: converged after 5 iterations. - iteration 56: trace = 11.0061459918163 (0.00121795% change) + iteration 49: trace = 11.00722773763401 (0.00167139% change) linmin: converged after 6 iterations. - iteration 57: trace = 11.00601709031196 (0.00117118% change) + iteration 50: trace = 11.00705260394417 (0.00159109% change) + linmin: converged after 8 iterations. + iteration 51: trace = 11.00688580697379 (0.00151538% change) + linmin: converged after 7 iterations. + iteration 52: trace = 11.00672667251839 (0.00144578% change) linmin: converged after 6 iterations. - iteration 58: trace = 11.00589302586656 (0.00112725% change) + iteration 53: trace = 11.00657460182065 (0.00138163% change) linmin: converged after 5 iterations. - iteration 59: trace = 11.00577354973155 (0.00108557% change) - linmin: converged after 5 iterations. - iteration 60: trace = 11.00565843704428 (0.00104594% change) + iteration 54: trace = 11.00642903071241 (0.00132259% change) + linmin: converged after 6 iterations. + iteration 55: trace = 11.0062894157043 (0.00126849% change) linmin: converged after 8 iterations. - iteration 61: trace = 11.00554752144388 (0.00100781% change) + iteration 56: trace = 11.00615533676415 (0.00121821% change) linmin: converged after 6 iterations. - iteration 62: trace = 11.00544065668984 (0.000971013% change) + iteration 57: trace = 11.00602639693622 (0.00117153% change) linmin: converged after 6 iterations. - iteration 63: trace = 11.00533772000109 (0.00093533% change) + iteration 58: trace = 11.00590229460009 (0.00112759% change) linmin: converged after 6 iterations. - iteration 64: trace = 11.00523859266231 (0.000900725% change) - linmin: converged after 8 iterations. - iteration 65: trace = 11.00514316398824 (0.000867124% change) + iteration 59: trace = 11.00578277282365 (0.00108598% change) + linmin: converged after 6 iterations. + iteration 60: trace = 11.00566762688659 (0.00104624% change) linmin: converged after 5 iterations. - iteration 66: trace = 11.00505133502267 (0.000834422% change) + iteration 61: trace = 11.00555666977866 (0.00100819% change) linmin: converged after 6 iterations. - iteration 67: trace = 11.00496299535651 (0.000802722% change) + iteration 62: trace = 11.00544976151814 (0.000971407% change) + linmin: converged after 6 iterations. + iteration 63: trace = 11.00534677886451 (0.000935747% change) + linmin: converged after 6 iterations. + iteration 64: trace = 11.00524759951529 (0.000901196% change) linmin: converged after 5 iterations. - iteration 68: trace = 11.00487803326504 (0.000772037% change) + iteration 65: trace = 11.00515212271913 (0.000867561% change) + linmin: converged after 6 iterations. + iteration 66: trace = 11.005060237511 (0.000834932% change) + linmin: converged after 6 iterations. + iteration 67: trace = 11.00497183956609 (0.000803251% change) + linmin: converged after 8 iterations. + iteration 68: trace = 11.00488682123713 (0.000772548% change) linmin: converged after 6 iterations. - iteration 69: trace = 11.00479633689591 (0.000742368% change) + iteration 69: trace = 11.00480506389176 (0.000742921% change) resetting CG direction... - large trace change predicted (0.115553%) - linmin: converged after 7 iterations. - iteration 70: trace = 10.99202062776342 (0.11616% change) + large trace change predicted (0.115675%) linmin: converged after 6 iterations. - iteration 71: trace = 10.99062205290518 (0.0127244% change) - linmin: converged after 5 iterations. - iteration 72: trace = 10.9894842736609 (0.0103528% change) - linmin: converged after 7 iterations. - iteration 73: trace = 10.98818654675081 (0.0118095% change) + iteration 70: trace = 10.99201570644716 (0.116284% change) + linmin: converged after 6 iterations. + iteration 71: trace = 10.99061838639606 (0.0127129% change) + linmin: converged after 6 iterations. + iteration 72: trace = 10.98948365079823 (0.0103251% change) + linmin: converged after 6 iterations. + iteration 73: trace = 10.98818710888535 (0.0117987% change) linmin: converged after 5 iterations. - iteration 74: trace = 10.98802559548179 (0.00146478% change) + iteration 74: trace = 10.98802561489575 (0.00146972% change) linmin: converged after 5 iterations. - iteration 75: trace = 10.9880151568493 (9.50001e-05% change) - linmin: converged after 4 iterations. - iteration 76: trace = 10.98801412688841 (9.37349e-06% change) - linmin: converged after 4 iterations. - iteration 77: trace = 10.98801409658659 (2.75772e-07% change) - linmin: converged after 4 iterations. - iteration 78: trace = 10.98801409338771 (2.91124e-08% change) - linmin: converged after 3 iterations. - iteration 79: trace = 10.98801409311391 (2.49175e-09% change) + iteration 75: trace = 10.98801515939348 (9.51536e-05% change) linmin: converged after 4 iterations. - iteration 80: trace = 10.98801409302028 (8.52126e-10% change) + iteration 76: trace = 10.98801412698274 (9.39579e-06% change) + linmin: converged after 8 iterations. + iteration 77: trace = 10.98801409648353 (2.77568e-07% change) linmin: converged after 4 iterations. - iteration 81: trace = 10.9880140931629 (1.29793e-09% change) + iteration 78: trace = 10.98801409327749 (2.91776e-08% change) linmin: converged after 3 iterations. - iteration 82: trace = 10.98801409294283 (2.0028e-09% change) - linmin: converged after 6 iterations. - iteration 83: trace = 10.98801409286324 (7.24332e-10% change) + iteration 79: trace = 10.98801409316268 (1.04486e-09% change) linmin: converged after 3 iterations. - iteration 84: trace = 10.98801409297661 (1.03178e-09% change) - linmin: converged after 6 iterations. - iteration 85: trace = 10.98801409295413 (2.04666e-10% change) + iteration 80: trace = 10.98801409297194 (1.73591e-09% change) linmin: converged after 5 iterations. - iteration 86: trace = 10.98801409306269 (9.88037e-10% change) - linmin: converged after 43 iterations. - iteration 87: trace = 10.98801409294682 (1.05456e-09% change) - linmin: converged after 22 iterations. - iteration 88: trace = 10.98801409284147 (9.58743e-10% change) - linmin: converged after 7 iterations. - iteration 89: trace = 10.98801409287606 (3.14807e-10% change) - linmin: converged after 6 iterations. - iteration 90: trace = 10.98801409284095 (3.19495e-10% change) - linmin: converged after 61 iterations. - iteration 91: trace = 10.98801409300805 (1.52072e-09% change) - linmin: converged after 42 iterations. - iteration 92: trace = 10.98801409294536 (5.70493e-10% change) - linmin: converged after 4 iterations. - iteration 93: trace = 10.98801409300652 (5.5659e-10% change) - linmin: converged after 12 iterations. - iteration 94: trace = 10.98801409295861 (4.36054e-10% change) + iteration 81: trace = 10.98801409305413 (7.48032e-10% change) linmin: converged after 4 iterations. - iteration 95: trace = 10.98801409307933 (1.09868e-09% change) - linmin: converged after 4 iterations. - iteration 96: trace = 10.98801409301046 (6.26752e-10% change) + iteration 82: trace = 10.98801409293997 (1.03903e-09% change) + linmin: converged after 6 iterations. + iteration 83: trace = 10.98801409302847 (8.0547e-10% change) linmin: converged after 4 iterations. - iteration 97: trace = 10.98801409293456 (6.9077e-10% change) - linmin: converged after 5 iterations. - iteration 98: trace = 10.98801409272449 (1.91186e-09% change) - linmin: converged after 27 iterations. - iteration 99: trace = 10.98801409296504 (2.18923e-09% change) + iteration 84: trace = 10.98801409286828 (1.45788e-09% change) + linmin: converged after 7 iterations. + iteration 85: trace = 10.988014092977 (9.89411e-10% change) linmin: converged after 4 iterations. - iteration 100: trace = 10.98801409291001 (5.00832e-10% change) + iteration 86: trace = 10.98801409285304 (1.12815e-09% change) + linmin: converged after 10 iterations. + iteration 87: trace = 10.98801409308749 (2.13373e-09% change) + linmin: converged after 18 iterations. + iteration 88: trace = 10.98801409290514 (1.6595e-09% change) linmin: converged after 9 iterations. - iteration 101: trace = 10.98801409310814 (1.80314e-09% change) - linmin: converged after 22 iterations. - iteration 102: trace = 10.98801409293471 (1.57832e-09% change) - linmin: converged after 4 iterations. - iteration 103: trace = 10.98801409276344 (1.55874e-09% change) - linmin: converged after 16 iterations. - iteration 104: trace = 10.98801409286049 (8.83247e-10% change) - linmin: converged after 25 iterations. - iteration 105: trace = 10.98801409294888 (8.04468e-10% change) - linmin: converged after 5 iterations. - iteration 106: trace = 10.98801409283022 (1.07991e-09% change) - linmin: converged after 4 iterations. - iteration 107: trace = 10.98801409283022 (0% change) -Finished solving for bands 1 to 8 after 107 iterations. + iteration 89: trace = 10.98801409292489 (1.79672e-10% change) + linmin: converged after 27 iterations. + iteration 90: trace = 10.98801409292255 (2.12102e-11% change) +Finished solving for bands 1 to 8 after 90 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: 0.04471015930175781 +elapsed time for k point: 0.014919757843017578 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. - iteration 1: trace = 10.90376046871831 (0.00793522% change) - linmin: converged after 4 iterations. - iteration 2: trace = 10.90359830938066 (0.0014872% change) + iteration 1: trace = 10.90376046738319 (0.0079352% change) linmin: converged after 3 iterations. - iteration 3: trace = 10.90350960472419 (0.000813539% change) + iteration 2: trace = 10.90359830858074 (0.00148719% change) linmin: converged after 3 iterations. - iteration 4: trace = 10.90345230356264 (0.000525531% change) + iteration 3: trace = 10.90350960454553 (0.000813533% change) linmin: converged after 3 iterations. - iteration 5: trace = 10.90344655289573 (5.27417e-05% change) - linmin: converged after 4 iterations. - iteration 6: trace = 10.90344608445382 (4.29627e-06% change) - linmin: converged after 2 iterations. + iteration 4: trace = 10.9034523035622 (0.000525529% change) + linmin: converged after 3 iterations. + iteration 5: trace = 10.90344655289566 (5.27417e-05% change) + linmin: converged after 21 iterations. + switching to approximate line minimization (decrease time by 70.7819%) + iteration 6: trace = 10.90344608445383 (4.29627e-06% change) iteration 7: trace = 10.90344604871542 (3.27772e-07% change) - linmin: converged after 2 iterations. - iteration 8: trace = 10.9034460473527 (1.24981e-08% change) - linmin: converged after 2 iterations. - iteration 9: trace = 10.9034460473056 (4.31958e-10% change) - linmin: converged after 2 iterations. - iteration 10: trace = 10.90344604730441 (1.08829e-11% change) + iteration 8: trace = 10.90344604735269 (1.24981e-08% change) + iteration 9: trace = 10.9034460473056 (4.31942e-10% change) + iteration 10: trace = 10.90344604730441 (1.08666e-11% change) Finished solving for bands 1 to 8 after 10 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: 0.004163503646850586 +elapsed time for k point: 0.0015125274658203125 solve_kpoint (0.15,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.82874318743369 (0.00713648% change) + iteration 1: trace = 10.82874318744929 (0.00713648% change) linmin: converged after 3 iterations. - iteration 2: trace = 10.82865179048788 (0.000844025% change) + iteration 2: trace = 10.82865179049726 (0.000844025% change) linmin: converged after 4 iterations. - iteration 3: trace = 10.82863914564306 (0.000116772% change) + iteration 3: trace = 10.82863914564726 (0.000116772% change) linmin: converged after 5 iterations. - iteration 4: trace = 10.82863201430637 (6.58563e-05% change) + iteration 4: trace = 10.82863201430663 (6.58563e-05% change) linmin: converged after 5 iterations. iteration 5: trace = 10.82863047384795 (1.42258e-05% change) linmin: converged after 2 iterations. @@ -6402,12 +6392,12 @@ linmin: converged after 2 iterations. iteration 8: trace = 10.82863032376797 (4.7066e-09% change) linmin: converged after 2 iterations. - iteration 9: trace = 10.82863032375329 (1.35532e-10% change) - linmin: converged after 2 iterations. - iteration 10: trace = 10.82863032375297 (2.98558e-12% change) + iteration 9: trace = 10.8286303237533 (1.35499e-10% change) + linmin: converged after 4 iterations. + iteration 10: trace = 10.82863032375297 (3.01838e-12% change) Finished solving for bands 1 to 8 after 10 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: 0.0035653114318847656 +elapsed time for k point: 0.0015654563903808594 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -6418,42 +6408,39 @@ iteration 3: trace = 10.76374658323256 (5.80571e-05% change) linmin: converged after 5 iterations. iteration 4: trace = 10.76374528581931 (1.20535e-05% change) - linmin: converged after 4 iterations. + linmin: converged after 25 iterations. + switching to approximate line minimization (decrease time by 73.5507%) iteration 5: trace = 10.76374486740369 (3.88727e-06% change) - linmin: converged after 2 iterations. iteration 6: trace = 10.76374482182858 (4.23413e-07% change) - linmin: converged after 2 iterations. iteration 7: trace = 10.76374481723281 (4.26968e-08% change) - linmin: converged after 2 iterations. iteration 8: trace = 10.76374481699878 (2.17424e-09% change) - linmin: converged after 2 iterations. 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: 0.0033240318298339844 +elapsed time for k point: 0.0014472007751464844 solve_kpoint (0.25,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.70890918978214 (0.00701169% change) + iteration 1: trace = 10.70890918978489 (0.00701169% change) linmin: converged after 4 iterations. - iteration 2: trace = 10.70883098425239 (0.000730287% change) - linmin: converged after 5 iterations. - iteration 3: trace = 10.70882611989433 (4.54238e-05% change) + iteration 2: trace = 10.70883098425325 (0.000730287% change) + linmin: converged after 6 iterations. + iteration 3: trace = 10.70882611989467 (4.54238e-05% change) linmin: converged after 2 iterations. - iteration 4: trace = 10.70882574797966 (3.47297e-06% change) + iteration 4: trace = 10.70882574797976 (3.47298e-06% change) linmin: converged after 2 iterations. - iteration 5: trace = 10.70882564389908 (9.71914e-07% change) + iteration 5: trace = 10.70882564389909 (9.71915e-07% change) linmin: converged after 2 iterations. iteration 6: trace = 10.70882562957837 (1.33728e-07% change) linmin: converged after 2 iterations. iteration 7: trace = 10.70882562792913 (1.54008e-08% change) linmin: converged after 2 iterations. - iteration 8: trace = 10.70882562781417 (1.0735e-09% change) + iteration 8: trace = 10.70882562781417 (1.07346e-09% change) linmin: converged after 2 iterations. iteration 9: trace = 10.70882562781128 (2.69717e-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: 0.0028777122497558594 +elapsed time for k point: 0.0014040470123291016 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -6463,7 +6450,7 @@ linmin: converged after 6 iterations. iteration 3: trace = 10.66388515749335 (4.13254e-05% change) linmin: converged after 2 iterations. - iteration 4: trace = 10.66388497807411 (1.68249e-06% change) + iteration 4: trace = 10.6638849780741 (1.68249e-06% change) linmin: converged after 2 iterations. iteration 5: trace = 10.66388495145453 (2.49624e-07% change) linmin: converged after 2 iterations. @@ -6471,18 +6458,18 @@ linmin: converged after 2 iterations. iteration 7: trace = 10.66388494718304 (4.10242e-09% change) linmin: converged after 2 iterations. - iteration 8: trace = 10.66388494713199 (4.78709e-10% change) + iteration 8: trace = 10.66388494713198 (4.78725e-10% change) linmin: converged after 2 iterations. - iteration 9: trace = 10.66388494713049 (1.40258e-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: 0.0033004283905029297 +elapsed time for k point: 0.0014462471008300781 solve_kpoint (0.35,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.62900860023464 (0.00703179% change) + iteration 1: trace = 10.62900860023463 (0.00703179% change) linmin: converged after 4 iterations. - iteration 2: trace = 10.62893239530691 (0.000716955% change) + iteration 2: trace = 10.6289323953069 (0.000716955% change) linmin: converged after 5 iterations. iteration 3: trace = 10.62892818217895 (3.96383e-05% change) linmin: converged after 2 iterations. @@ -6490,53 +6477,58 @@ linmin: converged after 2 iterations. iteration 5: trace = 10.62892804707553 (8.71056e-08% change) linmin: converged after 2 iterations. - iteration 6: trace = 10.62892804604186 (9.72509e-09% change) + iteration 6: trace = 10.62892804604186 (9.72507e-09% change) linmin: converged after 2 iterations. - iteration 7: trace = 10.62892804597542 (6.25063e-10% change) + iteration 7: trace = 10.62892804597542 (6.2508e-10% change) linmin: converged after 2 iterations. 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: 0.0030634403228759766 +elapsed time for k point: 0.001390695571899414 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 14 iterations. - switching to approximate line minimization (decrease time by 62.5604%) + linmin: converged after 4 iterations. iteration 2: trace = 10.60396176516587 (0.000715115% change) - iteration 3: trace = 10.60395764730978 (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 (4.03796e-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 (1.85074e-10% change) + linmin: converged after 2 iterations. iteration 8: trace = 10.6039575357088 (3.43412e-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: 0.002419710159301758 +elapsed time for k point: 0.0012562274932861328 solve_kpoint (0.45,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 10.58905458874333 (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) + iteration 2: trace = 10.58897895638372 (0.000714253% change) + linmin: converged after 4 iterations. + iteration 3: trace = 10.5889748855018 (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) + iteration 5: trace = 10.58897478401991 (3.16888e-08% change) linmin: converged after 2 iterations. - iteration 6: trace = 10.58897478378886 (2.18196e-09% change) + iteration 6: trace = 10.58897478378886 (2.18199e-09% change) linmin: converged after 2 iterations. - iteration 7: trace = 10.58897478377235 (1.55929e-10% change) + iteration 7: trace = 10.58897478377235 (1.55962e-10% change) linmin: converged after 2 iterations. - iteration 8: trace = 10.58897478377204 (2.93572e-12% change) + iteration 8: trace = 10.58897478377203 (2.93572e-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: 0.0025610923767089844 +elapsed time for k point: 0.0012793540954589844 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -6548,36 +6540,36 @@ 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) + iteration 5: trace = 10.58398046509703 (2.80564e-08% change) linmin: converged after 2 iterations. - iteration 6: trace = 10.58398046493152 (1.56375e-09% change) + iteration 6: trace = 10.58398046493152 (1.56373e-09% change) linmin: converged after 2 iterations. iteration 7: trace = 10.58398046491724 (1.34922e-10% change) linmin: converged after 1 iterations. iteration 8: trace = 10.58398046491709 (1.49373e-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: 0.002803325653076172 -Band 1 range: 0.0 at Vector3<0.0, 0.0, 0.0> to 0.19477466366820298 at Vector3<0.5, 0.0, 0.0> -Band 2 range: 0.30640302623084276 at Vector3<0.5, 0.0, 0.0> to 0.46877485258679885 at Vector3<0.0, 0.0, 0.0> -Band 3 range: 0.5466257501323185 at Vector3<0.0, 0.0, 0.0> to 0.7316504426541645 at Vector3<0.5, 0.0, 0.0> -Band 4 range: 0.7842615905093812 at Vector3<0.5, 0.0, 0.0> to 0.9893486155436867 at Vector3<0.0, 0.0, 0.0> -Band 5 range: 1.024054864814772 at Vector3<0.0, 0.0, 0.0> to 1.2440980042025866 at Vector3<0.5, 0.0, 0.0> -Band 6 range: 1.2666566861855073 at Vector3<0.5, 0.0, 0.0> to 1.4970379696968288 at Vector3<0.0, 0.0, 0.0> -Band 7 range: 1.5115800994651565 at Vector3<0.0, 0.0, 0.0> to 1.7488359039910482 at Vector3<0.5, 0.0, 0.0> -Band 8 range: 1.7581683208483627 at Vector3<0.5, 0.0, 0.0> to 1.999907200678228 at Vector3<0.0, 0.0, 0.0> -Gap from band 1 (0.19477466366820298) to band 2 (0.30640302623084276), 44.54642128428563% -Gap from band 2 (0.46877485258679885) to band 3 (0.5466257501323185), 15.334026262549889% -Gap from band 3 (0.7316504426541645) to band 4 (0.7842615905093812), 6.941187444158337% -Gap from band 4 (0.9893486155436867) to band 5 (1.024054864814772), 3.447520540185654% -Gap from band 5 (1.2440980042025866) to band 6 (1.2666566861855073), 1.7969642410134226% -Gap from band 6 (1.4970379696968288) to band 7 (1.5115800994651565), 0.9666982936373996% -Gap from band 7 (1.7488359039910482) to band 8 (1.7581683208483627), 0.5322158890608067% -total elapsed time for run: 0.0946967601776123 +.elapsed time for k point: 0.0012524127960205078 +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: 0.30640302623084364 at Vector3<0.5, 0.0, 0.0> to 0.46877485262406204 at Vector3<0.0, 0.0, 0.0> +Band 3 range: 0.5466257501415389 at Vector3<0.0, 0.0, 0.0> to 0.7316504426541648 at Vector3<0.5, 0.0, 0.0> +Band 4 range: 0.7842615905093817 at Vector3<0.5, 0.0, 0.0> to 0.9893486155570466 at Vector3<0.0, 0.0, 0.0> +Band 5 range: 1.0240548648243388 at Vector3<0.0, 0.0, 0.0> to 1.2440980042025873 at Vector3<0.5, 0.0, 0.0> +Band 6 range: 1.266656686185507 at Vector3<0.5, 0.0, 0.0> to 1.4970379697166039 at Vector3<0.0, 0.0, 0.0> +Band 7 range: 1.5115800995005009 at Vector3<0.0, 0.0, 0.0> to 1.7488359039910495 at Vector3<0.5, 0.0, 0.0> +Band 8 range: 1.7581683208483625 at Vector3<0.5, 0.0, 0.0> to 1.9999072008368353 at Vector3<0.0, 0.0, 0.0> +Gap from band 1 (0.19477466366820304) to band 2 (0.30640302623084364), 44.546421284285884% +Gap from band 2 (0.46877485262406204) to band 3 (0.5466257501415389), 15.334026256324425% +Gap from band 3 (0.7316504426541648) to band 4 (0.7842615905093817), 6.941187444158363% +Gap from band 4 (0.9893486155570466) to band 5 (1.0240548648243388), 3.447520539769614% +Gap from band 5 (1.2440980042025873) to band 6 (1.266656686185507), 1.7969642410133513% +Gap from band 6 (1.4970379697166039) to band 7 (1.5115800995005009), 0.9666982946546708% +Gap from band 7 (1.7488359039910495) to band 8 (1.7581683208483625), 0.5322158890607179% +total elapsed time for run: 0.034155845642089844 done -/tmp/meepfLckmx/test_bragg_sine-0: 0.10s +/tmp/meepfwWQZ2/test_bragg_sine-0: 0.04s -/tmp/meepfLckmx/test_compute_field_energy-0 +/tmp/meepfwWQZ2/test_compute_field_energy-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -6620,7 +6612,7 @@ 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: 0.0066907405853271484 +elapsed time for initialization: 0.0016260147094726562 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... @@ -6731,7 +6723,7 @@ 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: 0.3650827407836914 +elapsed time for k point: 0.13970470428466797 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -6982,7 +6974,7 @@ 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: 1.1019794940948486 +elapsed time for k point: 0.4202096462249756 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7039,7 +7031,7 @@ 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: 0.24946904182434082 +elapsed time for k point: 0.09195947647094727 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7092,7 +7084,7 @@ 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: 0.2275850772857666 +elapsed time for k point: 0.0852816104888916 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7153,7 +7145,7 @@ 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: 0.27242493629455566 +elapsed time for k point: 0.09887433052062988 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7246,7 +7238,7 @@ 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: 0.4409060478210449 +elapsed time for k point: 0.15363669395446777 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -7317,7 +7309,7 @@ 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: 0.3231213092803955 +elapsed time for k point: 0.11584210395812988 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7378,7 +7370,7 @@ 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: 0.26674413681030273 +elapsed time for k point: 0.09903192520141602 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7431,7 +7423,7 @@ 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: 0.2316877841949463 +elapsed time for k point: 0.08507061004638672 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7483,7 +7475,7 @@ 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: 0.2249002456665039 +elapsed time for k point: 0.08174848556518555 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7535,7 +7527,7 @@ 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: 0.22304964065551758 +elapsed time for k point: 0.08129596710205078 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7576,7 +7568,7 @@ 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: 0.17278361320495605 +elapsed time for k point: 0.06465578079223633 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7623,7 +7615,7 @@ 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: 0.2012922763824463 +elapsed time for k point: 0.0747232437133789 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7686,7 +7678,7 @@ 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: 0.2872042655944824 +elapsed time for k point: 0.10231471061706543 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -7759,7 +7751,7 @@ 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: 0.3308429718017578 +elapsed time for k point: 0.12010955810546875 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -7954,7 +7946,7 @@ 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: 0.644573450088501 +elapsed time for k point: 0.24761199951171875 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> @@ -7966,13 +7958,13 @@ 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: 5.572695732116699 +total elapsed time for run: 2.064199924468994 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/meepfLckmx/test_compute_field_energy-0: 5.58s +./tmp/meepfwWQZ2/test_compute_field_energy-0: 2.07s -/tmp/meepfLckmx/test_compute_group_velocity-0 +/tmp/meepfwWQZ2/test_compute_group_velocity-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -8015,7 +8007,7 @@ 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: 0.00447535514831543 +elapsed time for initialization: 0.0016169548034667969 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... @@ -8126,7 +8118,7 @@ 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: 0.3489799499511719 +elapsed time for k point: 0.1394367218017578 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -8377,7 +8369,7 @@ 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: 1.3441836833953857 +elapsed time for k point: 0.4207942485809326 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8434,7 +8426,7 @@ 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: 0.3598928451538086 +elapsed time for k point: 0.09212017059326172 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8487,7 +8479,7 @@ 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: 0.3967413902282715 +elapsed time for k point: 0.08730578422546387 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8548,7 +8540,7 @@ 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: 0.3811817169189453 +elapsed time for k point: 0.10081982612609863 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8641,7 +8633,7 @@ 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: 0.7853314876556396 +elapsed time for k point: 0.15466928482055664 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -8712,7 +8704,7 @@ 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: 0.44632792472839355 +elapsed time for k point: 0.11596846580505371 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8773,7 +8765,7 @@ 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: 0.46463704109191895 +elapsed time for k point: 0.09903383255004883 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8826,7 +8818,7 @@ 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: 0.9567661285400391 +elapsed time for k point: 0.08527994155883789 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8878,7 +8870,7 @@ 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: 0.9267556667327881 +elapsed time for k point: 0.08176398277282715 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8930,7 +8922,7 @@ 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: 0.5069739818572998 +elapsed time for k point: 0.08160018920898438 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -8971,7 +8963,7 @@ 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: 0.3338794708251953 +elapsed time for k point: 0.06471896171569824 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9018,7 +9010,7 @@ 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: 0.38599061965942383 +elapsed time for k point: 0.07476449012756348 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9081,7 +9073,7 @@ 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: 0.5906965732574463 +elapsed time for k point: 0.10248470306396484 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9154,7 +9146,7 @@ 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: 0.6525478363037109 +elapsed time for k point: 0.11995291709899902 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -9349,7 +9341,7 @@ 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: 1.5262963771820068 +.elapsed time for k point: 0.24737834930419922 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> @@ -9361,11 +9353,11 @@ 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: 10.414278745651245 +total elapsed time for run: 2.0702333450317383 done -/tmp/meepfLckmx/test_compute_group_velocity-0: 10.42s +/tmp/meepfwWQZ2/test_compute_group_velocity-0: 2.07s -/tmp/meepfLckmx/test_compute_integrals-0 +/tmp/meepfwWQZ2/test_compute_integrals-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -9408,7 +9400,7 @@ 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: 0.012158393859863281 +elapsed time for initialization: 0.0016388893127441406 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... @@ -9519,7 +9511,7 @@ 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: 0.46071696281433105 +elapsed time for k point: 0.1395721435546875 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -9770,7 +9762,7 @@ 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: 1.4398539066314697 +elapsed time for k point: 0.4212162494659424 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9827,7 +9819,7 @@ 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: 0.4556858539581299 +elapsed time for k point: 0.0920417308807373 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9880,7 +9872,7 @@ 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: 0.242814302444458 +elapsed time for k point: 0.08533024787902832 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -9941,7 +9933,7 @@ 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: 0.3018832206726074 +elapsed time for k point: 0.0987405776977539 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10034,7 +10026,7 @@ 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: 0.43433499336242676 +elapsed time for k point: 0.15379619598388672 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -10105,7 +10097,7 @@ 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: 0.31255364418029785 +elapsed time for k point: 0.1159822940826416 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10166,7 +10158,7 @@ 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: 0.26413750648498535 +elapsed time for k point: 0.09898591041564941 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10219,7 +10211,7 @@ 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: 0.2289586067199707 +elapsed time for k point: 0.08497118949890137 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10271,7 +10263,7 @@ 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: 0.27268004417419434 +elapsed time for k point: 0.08175468444824219 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10323,7 +10315,7 @@ 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: 0.455411434173584 +elapsed time for k point: 0.08136105537414551 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10364,7 +10356,7 @@ 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: 0.20261406898498535 +elapsed time for k point: 0.0646367073059082 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10411,7 +10403,7 @@ 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: 0.18798232078552246 +elapsed time for k point: 0.0747077465057373 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10474,7 +10466,7 @@ 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: 0.2650933265686035 +elapsed time for k point: 0.10250306129455566 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -10547,7 +10539,7 @@ 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: 0.3163883686065674 +elapsed time for k point: 0.1196596622467041 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -10742,7 +10734,7 @@ 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: 0.6405858993530273 +elapsed time for k point: 0.24740076065063477 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> @@ -10754,14 +10746,14 @@ 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: 6.496477127075195 +total elapsed time for run: 2.0648021697998047 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/meepfLckmx/test_compute_integrals-0: 6.51s +./tmp/meepfwWQZ2/test_compute_integrals-0: 2.07s -/tmp/meepfLckmx/test_diamond-0 +/tmp/meepfwWQZ2/test_diamond-0 ======================== Initializing eigensolver data Computing 5 bands with 1e-12 tolerance @@ -10821,7 +10813,7 @@ 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: 0.07373404502868652 +elapsed time for initialization: 0.02505660057067871 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... @@ -10938,7 +10930,7 @@ 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: 1.1582238674163818 +elapsed time for k point: 0.40368127822875977 solve_kpoint (0,0.525,0.475): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11012,7 +11004,7 @@ 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: 0.7087717056274414 +elapsed time for k point: 0.2553749084472656 solve_kpoint (0,0.55,0.45): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11077,7 +11069,7 @@ 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: 0.620600700378418 +elapsed time for k point: 0.22562384605407715 solve_kpoint (0,0.575,0.425): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11140,7 +11132,7 @@ 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: 0.6072673797607422 +elapsed time for k point: 0.2180650234222412 solve_kpoint (0,0.6,0.4): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11201,7 +11193,7 @@ 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: 0.6080260276794434 +elapsed time for k point: 0.2107985019683838 solve_kpoint (0,0.625,0.375): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11300,26 +11292,26 @@ 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: 0.958427906036377 +elapsed time for k point: 0.34479236602783203 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/meepfLckmx/test_diamond-0-dpwr.k06.b01.h5... +Outputting /tmp/meepfwWQZ2/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/meepfLckmx/test_diamond-0-dpwr.k06.b02.h5... +Outputting /tmp/meepfwWQZ2/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/meepfLckmx/test_diamond-0-dpwr.k06.b03.h5... +Outputting /tmp/meepfwWQZ2/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/meepfLckmx/test_diamond-0-dpwr.k06.b04.h5... +Outputting /tmp/meepfwWQZ2/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/meepfLckmx/test_diamond-0-dpwr.k06.b05.h5... +Outputting /tmp/meepfwWQZ2/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... @@ -11414,7 +11406,7 @@ 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: 0.9780473709106445 +elapsed time for k point: 0.3290586471557617 solve_kpoint (0,0.575,0.225): Solving for bands 1 to 5... linmin: converged after 4 iterations. @@ -11623,7 +11615,7 @@ 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: 2.212583065032959 +elapsed time for k point: 0.72469162940979 solve_kpoint (0,0.55,0.15): Solving for bands 1 to 5... linmin: converged after 4 iterations. @@ -11684,7 +11676,7 @@ 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: 0.6087560653686523 +elapsed time for k point: 0.21073102951049805 solve_kpoint (0,0.525,0.075): Solving for bands 1 to 5... linmin: converged after 4 iterations. @@ -11743,7 +11735,7 @@ 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: 0.578376293182373 +elapsed time for k point: 0.2035377025604248 solve_kpoint (0,0.5,0): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11798,7 +11790,7 @@ 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: 0.5665194988250732 +elapsed time for k point: 0.18882417678833008 solve_kpoint (0,0.4,0): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -11849,7 +11841,7 @@ 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: 0.5186049938201904 +elapsed time for k point: 0.17423462867736816 solve_kpoint (0,0.3,0): Solving for bands 1 to 5... linmin: converged after 6 iterations. @@ -11902,7 +11894,7 @@ 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: 0.5384066104888916 +elapsed time for k point: 0.18134737014770508 solve_kpoint (0,0.2,0): Solving for bands 1 to 5... linmin: converged after 7 iterations. @@ -11965,7 +11957,7 @@ 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: 0.6431796550750732 +elapsed time for k point: 0.21801042556762695 solve_kpoint (0,0.1,0): Solving for bands 1 to 5... linmin: converged after 9 iterations. @@ -12048,7 +12040,7 @@ 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: 0.8586814403533936 +elapsed time for k point: 0.2914304733276367 solve_kpoint (0,0,0): Solving for bands 3 to 5... linmin: converged after 7 iterations. @@ -12113,7 +12105,7 @@ 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: 0.34661126136779785 +elapsed time for k point: 0.11417198181152344 solve_kpoint (0,0.1,0.1): Solving for bands 1 to 5... linmin: converged after 9 iterations. @@ -12176,7 +12168,7 @@ 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: 0.7242577075958252 +elapsed time for k point: 0.2180647850036621 solve_kpoint (0,0.2,0.2): Solving for bands 1 to 5... linmin: converged after 7 iterations. @@ -12245,7 +12237,7 @@ 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: 0.8265223503112793 +elapsed time for k point: 0.240004301071167 solve_kpoint (0,0.3,0.3): Solving for bands 1 to 5... linmin: converged after 4 iterations. @@ -12653,7 +12645,7 @@ 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: 4.676373243331909 +elapsed time for k point: 1.4375603199005127 solve_kpoint (0,0.4,0.4): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -12890,7 +12882,7 @@ 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: 2.4638917446136475 +elapsed time for k point: 0.8208019733428955 solve_kpoint (0,0.5,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -12971,7 +12963,7 @@ 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: 0.8541073799133301 +elapsed time for k point: 0.2863023281097412 solve_kpoint (0.05,0.55,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13087,7 +13079,7 @@ 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: 1.5323123931884766 +elapsed time for k point: 0.40185546875 solve_kpoint (0.1,0.6,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13176,7 +13168,7 @@ 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: 1.1234374046325684 +elapsed time for k point: 0.3060605525970459 solve_kpoint (0.15,0.65,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13268,7 +13260,7 @@ 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: 1.5216243267059326 +elapsed time for k point: 0.3212289810180664 solve_kpoint (0.2,0.7,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13360,7 +13352,7 @@ 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: 1.2813382148742676 +elapsed time for k point: 0.3134331703186035 solve_kpoint (0.25,0.75,0.5): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13519,7 +13511,7 @@ 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: 1.594010591506958 +elapsed time for k point: 0.5412063598632812 solve_kpoint (0.275,0.75,0.475): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13608,7 +13600,7 @@ 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: 0.9284656047821045 +elapsed time for k point: 0.31374192237854004 solve_kpoint (0.3,0.75,0.45): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13673,7 +13665,7 @@ 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: 0.6589276790618896 +elapsed time for k point: 0.22531628608703613 solve_kpoint (0.325,0.75,0.425): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13744,7 +13736,7 @@ 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: 0.9760854244232178 +elapsed time for k point: 0.2472822666168213 solve_kpoint (0.35,0.75,0.4): Solving for bands 1 to 5... linmin: converged after 5 iterations. @@ -13827,7 +13819,7 @@ 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: 0.866990327835083 +elapsed time for k point: 0.2918069362640381 solve_kpoint (0.375,0.75,0.375): Solving for bands 1 to 5... linmin: converged after 4 iterations. @@ -13943,18 +13935,18 @@ 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: 1.1291911602020264 +Felapsed time for k point: 0.40157604217529297 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: 33.790513038635254 +total elapsed time for run: 10.702596664428711 done -/tmp/meepfLckmx/test_diamond-0: 33.80s +/tmp/meepfwWQZ2/test_diamond-0: 10.71s -/tmp/meepfLckmx/test_epsilon_input_file-0 +/tmp/meepfwWQZ2/test_epsilon_input_file-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -13996,7 +13988,7 @@ 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: 0.00746464729309082 +elapsed time for initialization: 0.0024673938751220703 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... @@ -14125,7 +14117,7 @@ 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: 0.3704378604888916 +elapsed time for k point: 0.16344618797302246 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14174,7 +14166,7 @@ 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: 0.18317246437072754 +elapsed time for k point: 0.07848477363586426 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14217,7 +14209,7 @@ 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: 0.17633748054504395 +elapsed time for k point: 0.06802821159362793 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14264,7 +14256,7 @@ 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: 0.20006442070007324 +elapsed time for k point: 0.07495951652526855 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14317,7 +14309,7 @@ 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: 0.2268049716949463 +elapsed time for k point: 0.08507776260375977 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14388,7 +14380,7 @@ 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: 0.28502345085144043 +elapsed time for k point: 0.11600470542907715 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14443,7 +14435,7 @@ 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: 0.2244410514831543 +elapsed time for k point: 0.0886533260345459 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14492,7 +14484,7 @@ 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: 0.19774866104125977 +elapsed time for k point: 0.07827091217041016 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14531,7 +14523,7 @@ 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: 0.17010021209716797 +elapsed time for k point: 0.061252593994140625 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -14568,7 +14560,7 @@ 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: 0.1420154571533203 +elapsed time for k point: 0.05785489082336426 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -14605,7 +14597,7 @@ 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: 0.1330273151397705 +elapsed time for k point: 0.05745410919189453 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14642,7 +14634,7 @@ 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: 0.13802576065063477 +elapsed time for k point: 0.05755329132080078 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14687,7 +14679,7 @@ 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: 0.16576075553894043 +elapsed time for k point: 0.07119226455688477 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14742,7 +14734,7 @@ 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: 0.21329522132873535 +elapsed time for k point: 0.08849930763244629 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -14801,7 +14793,7 @@ 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: 0.2389841079711914 +elapsed time for k point: 0.09578490257263184 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -14879,7 +14871,7 @@ 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: 0.23674488067626953 +F.elapsed time for k point: 0.09720945358276367 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> @@ -14891,15 +14883,15 @@ 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: 3.3118960857391357 +total elapsed time for run: 1.342710256576538 done -/tmp/meepfLckmx/test_epsilon_input_file-0: 3.31s +/tmp/meepfwWQZ2/test_epsilon_input_file-0: 1.34s -/tmp/meepfLckmx/test_first_brillouin_zone-0 +/tmp/meepfwWQZ2/test_first_brillouin_zone-0 ======================== -/tmp/meepfLckmx/test_first_brillouin_zone-0: 0.34s +/tmp/meepfwWQZ2/test_first_brillouin_zone-0: 0.12s -/tmp/meepfLckmx/test_fractional_lattice-0 +/tmp/meepfwWQZ2/test_fractional_lattice-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -14942,7 +14934,7 @@ 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: 0.0005249977111816406 +elapsed time for initialization: 0.00020003318786621094 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... @@ -14951,7 +14943,7 @@ 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 53.4247%) + switching to approximate line minimization (decrease time by 54.7945%) iteration 3: trace = 83.34611109428172 (0.603338% change) iteration 4: trace = 83.33359978597156 (0.0150124% change) iteration 5: trace = 83.33333949085095 (0.000312354% change) @@ -14961,7 +14953,7 @@ iteration 9: trace = 83.33333333333447 (5.7895e-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: 0.0034706592559814453 +elapsed time for k point: 0.001672506332397461 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 10 iterations. @@ -14970,115 +14962,115 @@ iteration 2: trace = 82.33333333333383 (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: 0.002397298812866211 +elapsed time for k point: 0.0012564659118652344 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) 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: 0.0005300045013427734 +elapsed time for k point: 0.00021576881408691406 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: 0.0005412101745605469 +elapsed time for k point: 0.0002300739288330078 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 1 iterations. iteration 1: trace = 87.33333333333334 (0% 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: 0.0006263256072998047 +elapsed time for k point: 0.00020837783813476562 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 47 iterations. iteration 1: trace = 91.66666666666666 (0% 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: 0.001499176025390625 +elapsed time for k point: 0.0005536079406738281 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 68.4588%) + switching to approximate line minimization (decrease time by 64.0625%) 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) 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: 0.0010807514190673828 +elapsed time for k point: 0.0004470348358154297 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) 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: 0.0004954338073730469 +elapsed time for k point: 0.0002086162567138672 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 58.0488%) + switching to approximate line minimization (decrease time by 57.5758%) iteration 1: trace = 92.66666666666669 (1.53355e-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: 0.0005664825439453125 +elapsed time for k point: 0.00024199485778808594 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 58.2524%) + switching to approximate line minimization (decrease time by 56%) iteration 1: trace = 95.66666666666669 (2.97091e-14% 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: 0.0006275177001953125 +elapsed time for k point: 0.00024080276489257812 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) 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: 0.0013358592987060547 +elapsed time for k point: 0.0005156993865966797 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) 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: 0.00045609474182128906 +elapsed time for k point: 0.000213623046875 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 53.8961%) + switching to approximate line minimization (decrease time by 51.5464%) iteration 1: trace = 85.33333333333334 (0% 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: 0.0004520416259765625 +elapsed time for k point: 0.00023627281188964844 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 53.5484%) + switching to approximate line minimization (decrease time by 54.3478%) iteration 1: trace = 82 (0% 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: 0.00044846534729003906 +elapsed time for k point: 0.00023436546325683594 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 53.7975%) + switching to approximate line minimization (decrease time by 52.6316%) iteration 1: trace = 81.33333333333333 (1.74724e-14% 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: 0.00044918060302734375 +elapsed time for k point: 0.0002353191375732422 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 1 iterations. iteration 1: trace = 83.33333333333331 (0% 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: 0.00039315223693847656 +.elapsed time for k point: 0.0001862049102783203 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> @@ -15087,11 +15079,11 @@ 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: 0.01673269271850586 +total elapsed time for run: 0.007467985153198242 done -/tmp/meepfLckmx/test_fractional_lattice-0: 0.02s +/tmp/meepfwWQZ2/test_fractional_lattice-0: 0.01s -/tmp/meepfLckmx/test_get_bfield-0 +/tmp/meepfwWQZ2/test_get_bfield-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -15134,7 +15126,7 @@ 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: 0.004132747650146484 +elapsed time for initialization: 0.0016231536865234375 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... @@ -15245,7 +15237,7 @@ 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: 0.3188190460205078 +elapsed time for k point: 0.14043474197387695 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -15496,7 +15488,7 @@ 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: 1.0768849849700928 +elapsed time for k point: 0.4204244613647461 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15553,7 +15545,7 @@ 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: 0.25434207916259766 +elapsed time for k point: 0.09200024604797363 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15606,7 +15598,7 @@ 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: 0.24251151084899902 +elapsed time for k point: 0.08525991439819336 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15667,7 +15659,7 @@ 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: 0.2704813480377197 +elapsed time for k point: 0.09900951385498047 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15760,7 +15752,7 @@ 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: 0.4145200252532959 +elapsed time for k point: 0.15377473831176758 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -15831,7 +15823,7 @@ 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: 0.30218982696533203 +elapsed time for k point: 0.11616396903991699 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15892,7 +15884,7 @@ 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: 0.23454546928405762 +elapsed time for k point: 0.09895563125610352 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15945,7 +15937,7 @@ 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: 0.2111673355102539 +elapsed time for k point: 0.08506107330322266 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -15997,7 +15989,7 @@ 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: 0.21460866928100586 +elapsed time for k point: 0.08174657821655273 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16049,7 +16041,7 @@ 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: 0.20229244232177734 +elapsed time for k point: 0.08140110969543457 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16090,7 +16082,7 @@ 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: 0.14945483207702637 +elapsed time for k point: 0.06463861465454102 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16137,7 +16129,7 @@ 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: 0.1952974796295166 +elapsed time for k point: 0.07470130920410156 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16200,7 +16192,7 @@ 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: 0.290574312210083 +elapsed time for k point: 0.10236477851867676 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16273,7 +16265,7 @@ 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: 0.34947872161865234 +elapsed time for k point: 0.11976885795593262 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -16468,7 +16460,7 @@ 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: 0.6270663738250732 +elapsed time for k point: 0.2473926544189453 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> @@ -16480,12 +16472,12 @@ 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: 5.360776424407959 +total elapsed time for run: 2.065225839614868 done Fixing b-field (band 8) phase by -1 + 2.61271e-07i; max ampl. = 4.48388 -./tmp/meepfLckmx/test_get_bfield-0: 5.37s +./tmp/meepfwWQZ2/test_get_bfield-0: 2.07s -/tmp/meepfLckmx/test_get_dfield-0 +/tmp/meepfwWQZ2/test_get_dfield-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -16528,7 +16520,7 @@ 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: 0.0038843154907226562 +elapsed time for initialization: 0.0016138553619384766 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... @@ -16639,7 +16631,7 @@ 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: 0.31094861030578613 +elapsed time for k point: 0.13953685760498047 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -16890,7 +16882,7 @@ 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: 1.0595767498016357 +elapsed time for k point: 0.4201388359069824 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -16947,7 +16939,7 @@ 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: 0.2434978485107422 +elapsed time for k point: 0.09201431274414062 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17000,7 +16992,7 @@ 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: 0.2342379093170166 +elapsed time for k point: 0.08541345596313477 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17061,7 +17053,7 @@ 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: 0.2802741527557373 +elapsed time for k point: 0.10331463813781738 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17154,7 +17146,7 @@ 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: 0.4207649230957031 +elapsed time for k point: 0.16702008247375488 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -17225,7 +17217,7 @@ 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: 0.3479115962982178 +elapsed time for k point: 0.11595845222473145 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17286,7 +17278,7 @@ 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: 0.2854421138763428 +elapsed time for k point: 0.09902572631835938 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17339,7 +17331,7 @@ 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: 0.24194717407226562 +elapsed time for k point: 0.08508753776550293 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17391,7 +17383,7 @@ 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: 0.23337697982788086 +elapsed time for k point: 0.08169722557067871 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17443,7 +17435,7 @@ 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: 0.22447538375854492 +elapsed time for k point: 0.08141636848449707 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17484,7 +17476,7 @@ 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: 0.17553067207336426 +elapsed time for k point: 0.06467270851135254 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17531,7 +17523,7 @@ 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: 0.20865416526794434 +elapsed time for k point: 0.07470273971557617 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17594,7 +17586,7 @@ 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: 0.2800118923187256 +elapsed time for k point: 0.10232925415039062 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -17667,7 +17659,7 @@ 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: 0.3136281967163086 +elapsed time for k point: 0.12115812301635742 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -17862,7 +17854,7 @@ 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: 0.6553373336791992 +elapsed time for k point: 0.24813151359558105 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> @@ -17874,12 +17866,12 @@ 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: 5.522237777709961 +total elapsed time for run: 2.0839271545410156 done Fixing d-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 8.66842 -./tmp/meepfLckmx/test_get_dfield-0: 5.54s +./tmp/meepfwWQZ2/test_get_dfield-0: 2.09s -/tmp/meepfLckmx/test_get_efield-0 +/tmp/meepfwWQZ2/test_get_efield-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -17922,7 +17914,7 @@ 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: 0.01262521743774414 +elapsed time for initialization: 0.0016412734985351562 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... @@ -18033,7 +18025,7 @@ 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: 0.38971924781799316 +elapsed time for k point: 0.1396181583404541 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -18284,7 +18276,7 @@ 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: 1.2028732299804688 +elapsed time for k point: 0.4200096130371094 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18341,7 +18333,7 @@ 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: 0.2656981945037842 +elapsed time for k point: 0.0918722152709961 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18394,7 +18386,7 @@ 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: 0.2380352020263672 +elapsed time for k point: 0.08554220199584961 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18455,7 +18447,7 @@ 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: 0.28138232231140137 +elapsed time for k point: 0.09876179695129395 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18548,7 +18540,7 @@ 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: 0.7034704685211182 +elapsed time for k point: 0.15453243255615234 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -18619,7 +18611,7 @@ 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: 0.6477169990539551 +elapsed time for k point: 0.11581945419311523 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18680,7 +18672,7 @@ 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: 0.5452899932861328 +elapsed time for k point: 0.09884333610534668 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18733,7 +18725,7 @@ 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: 0.478731632232666 +elapsed time for k point: 0.0849454402923584 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18785,7 +18777,7 @@ 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: 0.44672584533691406 +elapsed time for k point: 0.08177328109741211 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18837,7 +18829,7 @@ 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: 0.44768476486206055 +elapsed time for k point: 0.08128762245178223 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18878,7 +18870,7 @@ 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: 0.40963244438171387 +elapsed time for k point: 0.06454658508300781 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18925,7 +18917,7 @@ 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: 0.2936832904815674 +elapsed time for k point: 0.07466650009155273 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -18988,7 +18980,7 @@ 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: 0.37451720237731934 +elapsed time for k point: 0.10218501091003418 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -19061,7 +19053,7 @@ 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: 0.4120008945465088 +elapsed time for k point: 0.11966657638549805 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -19256,7 +19248,7 @@ 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: 1.3136658668518066 +elapsed time for k point: 0.24756598472595215 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> @@ -19268,12 +19260,12 @@ 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: 8.466512680053711 +total elapsed time for run: 2.06377911567688 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 -./tmp/meepfLckmx/test_get_efield-0: 8.49s +./tmp/meepfwWQZ2/test_get_efield-0: 2.07s -/tmp/meepfLckmx/test_get_eigenvectors-0 +/tmp/meepfwWQZ2/test_get_eigenvectors-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -19316,7 +19308,7 @@ 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: 0.004354000091552734 +elapsed time for initialization: 0.0016226768493652344 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... @@ -19427,7 +19419,7 @@ 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: 0.8521595001220703 +elapsed time for k point: 0.13958740234375 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 @@ -19686,7 +19678,7 @@ 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: 1.468353271484375 +elapsed time for k point: 0.419086217880249 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 @@ -19751,7 +19743,7 @@ 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: 0.47242140769958496 +elapsed time for k point: 0.09202814102172852 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 @@ -19812,7 +19804,7 @@ 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: 0.561126708984375 +elapsed time for k point: 0.08491301536560059 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 @@ -19881,7 +19873,7 @@ 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: 0.49378418922424316 +elapsed time for k point: 0.09894156455993652 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 @@ -19982,7 +19974,7 @@ 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: 0.8136491775512695 +elapsed time for k point: 0.1538088321685791 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 @@ -20061,7 +20053,7 @@ 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: 0.5994658470153809 +elapsed time for k point: 0.11600041389465332 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 @@ -20130,7 +20122,7 @@ 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: 0.49534058570861816 +elapsed time for k point: 0.09884500503540039 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 @@ -20191,7 +20183,7 @@ 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: 0.4159665107727051 +elapsed time for k point: 0.0850822925567627 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 @@ -20251,7 +20243,7 @@ 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: 0.41639018058776855 +elapsed time for k point: 0.0818321704864502 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 @@ -20311,7 +20303,7 @@ 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: 0.41007566452026367 +elapsed time for k point: 0.08135104179382324 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 @@ -20360,7 +20352,7 @@ 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: 0.32917356491088867 +elapsed time for k point: 0.06469035148620605 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 @@ -20415,7 +20407,7 @@ 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: 0.3781604766845703 +elapsed time for k point: 0.07483434677124023 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 @@ -20486,7 +20478,7 @@ 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: 0.5253708362579346 +elapsed time for k point: 0.10230779647827148 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 @@ -20567,7 +20559,7 @@ 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: 0.4803776741027832 +elapsed time for k point: 0.11956572532653809 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 @@ -20770,7 +20762,7 @@ 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: 0.8701655864715576 +elapsed time for k point: 0.24753522872924805 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 @@ -20790,11 +20782,11 @@ 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: 9.641517162322998 +total elapsed time for run: 2.0737619400024414 done -/tmp/meepfLckmx/test_get_eigenvectors-0: 9.71s +/tmp/meepfwWQZ2/test_get_eigenvectors-0: 2.10s -/tmp/meepfLckmx/test_get_hfield-0 +/tmp/meepfwWQZ2/test_get_hfield-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -20837,7 +20829,7 @@ 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: 0.004686594009399414 +elapsed time for initialization: 0.0016889572143554688 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... @@ -20948,7 +20940,7 @@ 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: 0.47515320777893066 +elapsed time for k point: 0.1400144100189209 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -21199,7 +21191,7 @@ 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: 1.1911630630493164 +elapsed time for k point: 0.4198317527770996 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21256,7 +21248,7 @@ 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: 0.3203592300415039 +elapsed time for k point: 0.09199261665344238 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21309,7 +21301,7 @@ 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: 0.4460418224334717 +elapsed time for k point: 0.08528327941894531 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21370,7 +21362,7 @@ 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: 0.45889711380004883 +elapsed time for k point: 0.09876370429992676 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21463,7 +21455,7 @@ 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: 0.4279158115386963 +elapsed time for k point: 0.15364742279052734 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -21534,7 +21526,7 @@ 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: 0.3208498954772949 +elapsed time for k point: 0.11582756042480469 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21595,7 +21587,7 @@ 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: 0.2685401439666748 +elapsed time for k point: 0.09882211685180664 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21648,7 +21640,7 @@ 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: 0.36394691467285156 +elapsed time for k point: 0.0849454402923584 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21700,7 +21692,7 @@ 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: 0.3433854579925537 +elapsed time for k point: 0.08156275749206543 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21752,7 +21744,7 @@ 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: 0.23154926300048828 +elapsed time for k point: 0.08138298988342285 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21793,7 +21785,7 @@ 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: 0.1886134147644043 +elapsed time for k point: 0.0644981861114502 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21840,7 +21832,7 @@ 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: 0.21751093864440918 +elapsed time for k point: 0.07462120056152344 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21903,7 +21895,7 @@ 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: 0.28962206840515137 +elapsed time for k point: 0.10215163230895996 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -21976,7 +21968,7 @@ 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: 0.42843198776245117 +elapsed time for k point: 0.11940383911132812 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -22171,7 +22163,7 @@ 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: 1.2375080585479736 +elapsed time for k point: 0.24849224090576172 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> @@ -22183,12 +22175,12 @@ 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: 7.216903924942017 +total elapsed time for run: 2.063464641571045 done Fixing h-field (band 8) phase by -1 + 2.61271e-07i; max ampl. = 4.48388 -./tmp/meepfLckmx/test_get_hfield-0: 7.24s +./tmp/meepfwWQZ2/test_get_hfield-0: 2.07s -/tmp/meepfLckmx/test_handle_cvector-0 +/tmp/meepfwWQZ2/test_handle_cvector-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -22231,7 +22223,7 @@ 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: 0.009256839752197266 +elapsed time for initialization: 0.0017588138580322266 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... @@ -22286,7 +22278,7 @@ 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: 0.3555641174316406 +elapsed time for k point: 0.06571245193481445 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22327,7 +22319,7 @@ 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: 0.2578928470611572 +elapsed time for k point: 0.06435441970825195 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22362,7 +22354,7 @@ 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: 0.15908312797546387 +elapsed time for k point: 0.05392122268676758 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22395,7 +22387,7 @@ 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: 0.13919806480407715 +elapsed time for k point: 0.05054044723510742 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22426,7 +22418,7 @@ 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: 0.2299354076385498 +elapsed time for k point: 0.04711508750915527 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22457,7 +22449,7 @@ 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: 0.23819756507873535 +elapsed time for k point: 0.046999454498291016 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22486,7 +22478,7 @@ 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: 0.24508047103881836 +elapsed time for k point: 0.043543338775634766 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22515,7 +22507,7 @@ 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: 0.2434558868408203 +elapsed time for k point: 0.043643951416015625 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22540,7 +22532,7 @@ 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: 0.20070910453796387 +elapsed time for k point: 0.03686714172363281 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22565,7 +22557,7 @@ 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: 0.19100284576416016 +elapsed time for k point: 0.036730051040649414 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22588,7 +22580,7 @@ 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: 0.10342788696289062 +elapsed time for k point: 0.033261775970458984 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 @@ -22623,7 +22615,7 @@ 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: 0.12166666984558105 +elapsed time for k point: 0.04017758369445801 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22652,7 +22644,7 @@ 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: 0.13448500633239746 +elapsed time for k point: 0.04373478889465332 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -22683,7 +22675,7 @@ 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: 0.25795626640319824 +elapsed time for k point: 0.04703259468078613 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -22722,7 +22714,7 @@ 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: 0.350844144821167 +elapsed time for k point: 0.06094813346862793 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -22759,7 +22751,7 @@ 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: 0.24585390090942383 +elapsed time for k point: 0.044293880462646484 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> @@ -22773,7 +22765,7 @@ 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: 3.492075204849243 +total elapsed time for run: 0.7629082202911377 done Read lattice vectors Read Bloch wavevector (-0.333333, 0.333333, 0) @@ -22791,9 +22783,9 @@ imag part range: 0 .. 0 real part range: -1.03932 .. 1.03493 imag part range: -1.08496 .. 1.08496 -./tmp/meepfLckmx/test_handle_cvector-0: 3.68s +./tmp/meepfwWQZ2/test_handle_cvector-0: 0.79s -/tmp/meepfLckmx/test_hermitian_eps-0 +/tmp/meepfwWQZ2/test_hermitian_eps-0 ======================== Initializing eigensolver data Computing 10 bands with 1e-12 tolerance @@ -22831,7 +22823,7 @@ 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: 0.010504961013793945 +elapsed time for initialization: 0.0020194053649902344 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... @@ -27073,7 +27065,7 @@ 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: 49.65528059005737 +elapsed time for k point: 11.819873332977295 solve_kpoint (0.166667,0,0): Solving for bands 1 to 10... linmin: converged after 5 iterations. @@ -30370,7 +30362,7 @@ 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: 52.46563911437988 +elapsed time for k point: 10.988574981689453 solve_kpoint (0.333333,0,0): Solving for bands 1 to 10... linmin: converged after 4 iterations. @@ -33644,7 +33636,7 @@ 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: 49.3753547668457 +elapsed time for k point: 11.062754392623901 solve_kpoint (0.5,0,0): Solving for bands 1 to 10... linmin: converged after 4 iterations. @@ -36471,7 +36463,7 @@ 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: 38.83013939857483 +elapsed time for k point: 9.498558759689331 solve_kpoint (0.5,0.166667,0): Solving for bands 1 to 10... linmin: converged after 4 iterations. @@ -38800,7 +38792,7 @@ 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: 53.668912410736084 +elapsed time for k point: 7.834503889083862 solve_kpoint (0.5,0.333333,0): Solving for bands 1 to 10... linmin: converged after 5 iterations. @@ -40376,7 +40368,7 @@ 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: 67.40378475189209 +elapsed time for k point: 5.263214588165283 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 10... linmin: converged after 5 iterations. @@ -41524,7 +41516,7 @@ 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: 53.57048225402832 +elapsed time for k point: 3.8346352577209473 solve_kpoint (0.333333,0.333333,0): Solving for bands 1 to 10... linmin: converged after 5 iterations. @@ -42944,7 +42936,7 @@ 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: 69.89534091949463 +elapsed time for k point: 4.721982955932617 solve_kpoint (0.166667,0.166667,0): Solving for bands 1 to 10... linmin: converged after 6 iterations. @@ -44891,7 +44883,7 @@ 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: 81.7021484375 +elapsed time for k point: 6.537882566452026 solve_kpoint (0,0,0): Solving for bands 2 to 10... linmin: converged after 4 iterations. @@ -46270,7 +46262,7 @@ 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: 58.67862915992737 +.elapsed time for k point: 3.85097074508667 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> @@ -46286,11 +46278,11 @@ 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: 575.2581613063812 +total elapsed time for run: 75.41577124595642 done -/tmp/meepfLckmx/test_hermitian_eps-0: 575.27s +/tmp/meepfwWQZ2/test_hermitian_eps-0: 75.42s -/tmp/meepfLckmx/test_hole_slab-0 +/tmp/meepfwWQZ2/test_hole_slab-0 ======================== Initializing eigensolver data Computing 9 bands with 1e-12 tolerance @@ -46324,7 +46316,7 @@ Initializing fields to random numbers... 1 k-points Vector3<-0.3333333333333333, 0.3333333333333333, 0.0> -elapsed time for initialization: 0.6212592124938965 +elapsed time for initialization: 0.1267223358154297 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... @@ -46393,17 +46385,17 @@ 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: 230.57449078559875 -total elapsed time for run: 231.19596433639526 +elapsed time for k point: 12.21383810043335 +total elapsed time for run: 12.340667247772217 done Fixing h-field (band 9) phase by 0.0246538 + 0.999696i; max ampl. = 2.37913 -FOutputting fields to /tmp/meepfLckmx/test_hole_slab-0-h.k01.b09.z.zeven.h5... +FOutputting fields to /tmp/meepfwWQZ2/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 = 7.457934333432105 s -/tmp/meepfLckmx/test_hole_slab-0: 231.69s +mean time per iteration = 0.39808604025071664 s +/tmp/meepfwWQZ2/test_hole_slab-0: 12.36s -/tmp/meepfLckmx/test_honey_rods-0 +/tmp/meepfwWQZ2/test_honey_rods-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -46448,7 +46440,7 @@ 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: 0.012133359909057617 +elapsed time for initialization: 0.0019528865814208984 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... @@ -46534,7 +46526,7 @@ 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: 1.9245169162750244 +elapsed time for k point: 0.1029200553894043 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46608,7 +46600,7 @@ 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: 2.12591552734375 +elapsed time for k point: 0.11957454681396484 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -46647,7 +46639,7 @@ 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: 1.1859846115112305 +elapsed time for k point: 0.06075644493103027 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -46684,7 +46676,7 @@ 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: 0.9178240299224854 +elapsed time for k point: 0.05729556083679199 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46719,7 +46711,7 @@ 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: 0.5982086658477783 +elapsed time for k point: 0.05417203903198242 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46750,7 +46742,7 @@ 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: 0.5017223358154297 +elapsed time for k point: 0.047180891036987305 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46779,7 +46771,7 @@ 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: 0.42808985710144043 +elapsed time for k point: 0.04354596138000488 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46812,7 +46804,7 @@ 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: 0.6047019958496094 +elapsed time for k point: 0.050620079040527344 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46845,7 +46837,7 @@ 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: 0.7220752239227295 +elapsed time for k point: 0.05055046081542969 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46882,7 +46874,7 @@ 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: 0.8428258895874023 +elapsed time for k point: 0.057924509048461914 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -46947,7 +46939,7 @@ 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: 1.2583014965057373 +elapsed time for k point: 0.09869217872619629 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -46982,7 +46974,7 @@ 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: 0.6519978046417236 +elapsed time for k point: 0.05421876907348633 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47013,7 +47005,7 @@ 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: 0.3509218692779541 +elapsed time for k point: 0.04711437225341797 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47044,7 +47036,7 @@ 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: 0.22856855392456055 +elapsed time for k point: 0.04742550849914551 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -47081,7 +47073,7 @@ 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: 0.4142129421234131 +elapsed time for k point: 0.05742502212524414 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -47282,7 +47274,7 @@ 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: 3.1662557125091553 +elapsed time for k point: 0.24802827835083008 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> @@ -47295,7 +47287,7 @@ 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: 15.950550556182861 +total elapsed time for run: 1.1999106407165527 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -47339,7 +47331,7 @@ 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: 0.006479978561401367 +elapsed time for initialization: 0.0018265247344970703 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... @@ -47541,7 +47533,7 @@ 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: 2.442936897277832 +elapsed time for k point: 0.24345993995666504 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -47646,7 +47638,7 @@ 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: 1.4276998043060303 +elapsed time for k point: 0.175004243850708 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 9 iterations. @@ -47703,7 +47695,7 @@ 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: 0.7963206768035889 +elapsed time for k point: 0.09220004081726074 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47760,7 +47752,7 @@ 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: 0.7605645656585693 +elapsed time for k point: 0.0918576717376709 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47827,7 +47819,7 @@ 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: 0.9732530117034912 +elapsed time for k point: 0.10941028594970703 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47910,7 +47902,7 @@ 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: 2.146204710006714 +elapsed time for k point: 0.13675332069396973 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -47975,7 +47967,7 @@ 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: 1.4932525157928467 +elapsed time for k point: 0.10577678680419922 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -48046,7 +48038,7 @@ 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: 1.2354893684387207 +elapsed time for k point: 0.12017059326171875 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48119,7 +48111,7 @@ 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: 1.302947759628296 +elapsed time for k point: 0.12062740325927734 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48194,7 +48186,7 @@ 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: 0.5214412212371826 +elapsed time for k point: 0.12321114540100098 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -48351,7 +48343,7 @@ 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: 2.6434013843536377 +elapsed time for k point: 0.25105881690979004 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48562,7 +48554,7 @@ 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: 4.467580080032349 +elapsed time for k point: 0.35070133209228516 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48617,7 +48609,7 @@ 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: 0.9387283325195312 +elapsed time for k point: 0.08854079246520996 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48670,7 +48662,7 @@ 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: 1.364804983139038 +elapsed time for k point: 0.08543610572814941 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -48727,7 +48719,7 @@ 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: 1.181438684463501 +elapsed time for k point: 0.09240412712097168 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -48876,7 +48868,7 @@ 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: 1.760382890701294 +.elapsed time for k point: 0.18059039115905762 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> @@ -48888,11 +48880,11 @@ 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: 25.465818881988525 +total elapsed time for run: 2.3696699142456055 done -/tmp/meepfLckmx/test_honey_rods-0: 41.45s +/tmp/meepfwWQZ2/test_honey_rods-0: 3.57s -/tmp/meepfLckmx/test_line_defect-0 +/tmp/meepfwWQZ2/test_line_defect-0 ======================== Initializing eigensolver data Computing 12 bands with 1e-12 tolerance @@ -48939,7 +48931,7 @@ 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: 0.2231283187866211 +elapsed time for initialization: 0.015002012252807617 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... @@ -49136,7 +49128,7 @@ 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: 29.91333508491516 +elapsed time for k point: 1.7615571022033691 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 @@ -49149,18 +49141,18 @@ 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/meepfLckmx/test_line_defect-0-e.k01.b01.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b02.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b03.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b04.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b05.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b06.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b07.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b08.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b09.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b10.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b11.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k01.b12.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b01.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b02.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b03.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b04.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b05.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b06.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b07.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b08.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b09.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b10.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k01.b11.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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. @@ -49258,7 +49250,7 @@ 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: 18.123270511627197 +elapsed time for k point: 1.0604133605957031 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 @@ -49271,18 +49263,18 @@ 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/meepfLckmx/test_line_defect-0-e.k02.b01.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b02.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b03.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b04.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b05.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b06.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b07.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b08.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b09.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b10.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b11.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k02.b12.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b01.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b02.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b03.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b04.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b05.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b06.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b07.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b08.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b09.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b10.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k02.b11.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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. @@ -49372,7 +49364,7 @@ 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: 19.616557598114014 +elapsed time for k point: 0.944770336151123 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 @@ -49385,18 +49377,18 @@ 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/meepfLckmx/test_line_defect-0-e.k03.b01.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b02.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b03.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b04.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b05.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b06.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b07.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b08.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b09.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b10.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b11.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k03.b12.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b01.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b02.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b03.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b04.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b05.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b06.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b07.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b08.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b09.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b10.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k03.b11.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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. @@ -49618,7 +49610,7 @@ 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: 40.04057860374451 +elapsed time for k point: 2.4456660747528076 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 @@ -49631,18 +49623,18 @@ 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/meepfLckmx/test_line_defect-0-e.k04.b01.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b02.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b03.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b04.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b05.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b06.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b07.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b08.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b09.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b10.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b11.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k04.b12.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b01.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b02.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b03.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b04.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b05.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b06.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b07.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b08.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b09.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b10.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k04.b11.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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. @@ -49804,7 +49796,7 @@ 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: 16.024160861968994 +elapsed time for k point: 1.797959327697754 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 @@ -49817,18 +49809,18 @@ 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/meepfLckmx/test_line_defect-0-e.k05.b01.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b02.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b03.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b04.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b05.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b06.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b07.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b08.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b09.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b10.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b11.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k05.b12.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b01.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b02.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b03.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b04.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b05.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b06.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b07.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b08.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b09.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b10.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k05.b11.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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. @@ -49884,7 +49876,7 @@ 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: 4.04770040512085 +elapsed time for k point: 0.5560176372528076 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 @@ -49897,18 +49889,18 @@ 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/meepfLckmx/test_line_defect-0-e.k06.b01.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b02.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b03.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b04.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b05.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b06.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b07.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b08.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b09.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b10.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b11.z.tm.h5... -Outputting fields to /tmp/meepfLckmx/test_line_defect-0-e.k06.b12.z.tm.h5... +..Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b01.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b02.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b03.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b04.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b05.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b06.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b07.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b08.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b09.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b10.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/test_line_defect-0-e.k06.b11.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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> @@ -49923,15 +49915,15 @@ 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: 130.2702980041504 +total elapsed time for run: 8.78740644454956 done -/tmp/meepfLckmx/test_line_defect-0: 130.35s +/tmp/meepfwWQZ2/test_line_defect-0: 8.79s -/tmp/meepfLckmx/test_list_split-0 +/tmp/meepfwWQZ2/test_list_split-0 ======================== -/tmp/meepfLckmx/test_list_split-0: 0.00s +/tmp/meepfwWQZ2/test_list_split-0: 0.00s -/tmp/meepfLckmx/test_load_and_save_eigenvectors-0 +/tmp/meepfwWQZ2/test_load_and_save_eigenvectors-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -49974,7 +49966,7 @@ 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: 0.008138418197631836 +elapsed time for initialization: 0.0016570091247558594 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... @@ -50085,7 +50077,7 @@ 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: 0.7677521705627441 +elapsed time for k point: 0.14330625534057617 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -50336,7 +50328,7 @@ 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: 1.700547218322754 +elapsed time for k point: 0.42143893241882324 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50393,7 +50385,7 @@ 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: 0.43632006645202637 +elapsed time for k point: 0.09245920181274414 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50446,7 +50438,7 @@ 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: 0.38068103790283203 +elapsed time for k point: 0.08566784858703613 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50507,7 +50499,7 @@ 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: 0.37357640266418457 +elapsed time for k point: 0.0991055965423584 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50600,7 +50592,7 @@ 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: 0.5120129585266113 +elapsed time for k point: 0.15416240692138672 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -50671,7 +50663,7 @@ 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: 0.3821275234222412 +elapsed time for k point: 0.11620807647705078 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50732,7 +50724,7 @@ 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: 0.3109748363494873 +elapsed time for k point: 0.09919023513793945 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50785,7 +50777,7 @@ 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: 0.2623152732849121 +elapsed time for k point: 0.0852813720703125 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50837,7 +50829,7 @@ 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: 0.2869548797607422 +elapsed time for k point: 0.08276534080505371 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50889,7 +50881,7 @@ 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: 0.3087294101715088 +elapsed time for k point: 0.08157539367675781 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50930,7 +50922,7 @@ 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: 0.2801392078399658 +elapsed time for k point: 0.06482148170471191 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -50977,7 +50969,7 @@ 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: 0.4242122173309326 +elapsed time for k point: 0.07506585121154785 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51040,7 +51032,7 @@ 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: 0.6255035400390625 +elapsed time for k point: 0.10265898704528809 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51113,7 +51105,7 @@ 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: 0.6399023532867432 +elapsed time for k point: 0.12010073661804199 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -51308,7 +51300,7 @@ 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: 1.3083293437957764 +elapsed time for k point: 0.24982309341430664 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> @@ -51320,7 +51312,7 @@ 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: 9.010675430297852 +total elapsed time for run: 2.075777053833008 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -51362,7 +51354,7 @@ 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: 0.008901596069335938 +elapsed time for initialization: 0.0015819072723388672 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... @@ -51473,7 +51465,7 @@ 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: 1.6068730354309082 +elapsed time for k point: 0.14064908027648926 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -51724,7 +51716,7 @@ 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: 2.159813642501831 +elapsed time for k point: 0.4242277145385742 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51781,7 +51773,7 @@ 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: 0.8061521053314209 +elapsed time for k point: 0.09290838241577148 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51834,7 +51826,7 @@ 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: 0.4846181869506836 +elapsed time for k point: 0.0861976146697998 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51895,7 +51887,7 @@ 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: 0.5515072345733643 +elapsed time for k point: 0.09973502159118652 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -51988,7 +51980,7 @@ 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: 0.6969699859619141 +elapsed time for k point: 0.15516233444213867 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -52059,7 +52051,7 @@ 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: 0.5096511840820312 +elapsed time for k point: 0.11689925193786621 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52120,7 +52112,7 @@ 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: 0.5040841102600098 +elapsed time for k point: 0.0998990535736084 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52173,7 +52165,7 @@ 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: 0.25425195693969727 +elapsed time for k point: 0.08588647842407227 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52225,7 +52217,7 @@ 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: 0.21750783920288086 +elapsed time for k point: 0.0824582576751709 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52277,7 +52269,7 @@ 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: 0.22850537300109863 +elapsed time for k point: 0.08212876319885254 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52318,7 +52310,7 @@ 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: 0.19058752059936523 +elapsed time for k point: 0.06524133682250977 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52365,7 +52357,7 @@ 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: 0.22048068046569824 +elapsed time for k point: 0.07559609413146973 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52428,7 +52420,7 @@ 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: 0.3240244388580322 +elapsed time for k point: 0.10341453552246094 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -52501,7 +52493,7 @@ 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: 0.5663809776306152 +elapsed time for k point: 0.12087345123291016 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -52696,7 +52688,7 @@ 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: 1.0281429290771484 +.elapsed time for k point: 0.24958395957946777 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> @@ -52708,11 +52700,11 @@ 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: 10.365008354187012 +total elapsed time for run: 2.082947015762329 done -/tmp/meepfLckmx/test_load_and_save_eigenvectors-0: 19.39s +/tmp/meepfwWQZ2/test_load_and_save_eigenvectors-0: 4.16s -/tmp/meepfLckmx/test_maximize_first_tm_gap-0 +/tmp/meepfwWQZ2/test_maximize_first_tm_gap-0 ======================== Initializing eigensolver data Computing 2 bands with 1e-12 tolerance @@ -52755,7 +52747,7 @@ 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: 0.002934694290161133 +elapsed time for initialization: 0.0011429786682128906 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... @@ -52794,7 +52786,7 @@ 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: 0.01866292953491211 +elapsed time for k point: 0.004396677017211914 solve_kpoint (0.1,0,0): Solving for bands 1 to 2... linmin: converged after 10 iterations. @@ -52861,7 +52853,7 @@ 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: 0.07114791870117188 +elapsed time for k point: 0.015113115310668945 solve_kpoint (0.2,0,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -52884,7 +52876,7 @@ 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: 0.02422952651977539 +elapsed time for k point: 0.00474858283996582 solve_kpoint (0.3,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -52907,7 +52899,7 @@ 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: 0.03070354461669922 +elapsed time for k point: 0.004724025726318359 solve_kpoint (0.4,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -52928,7 +52920,7 @@ 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: 0.0272214412689209 +elapsed time for k point: 0.004250288009643555 solve_kpoint (0.5,0,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -52949,7 +52941,7 @@ 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: 0.01892685890197754 +elapsed time for k point: 0.0042498111724853516 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 2... linmin: converged after 3 iterations. @@ -52970,7 +52962,7 @@ 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: 0.035570621490478516 +elapsed time for k point: 0.004242897033691406 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -52991,7 +52983,7 @@ 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: 0.04232001304626465 +elapsed time for k point: 0.004264354705810547 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53012,7 +53004,7 @@ 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: 0.02704644203186035 +elapsed time for k point: 0.004269123077392578 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -53035,7 +53027,7 @@ 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: 0.029074430465698242 +elapsed time for k point: 0.004713773727416992 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53058,7 +53050,7 @@ 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: 0.03686881065368652 +elapsed time for k point: 0.004728555679321289 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53100,7 +53092,7 @@ 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: 0.05445361137390137 +elapsed time for k point: 0.008608102798461914 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53123,7 +53115,7 @@ 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: 0.036834001541137695 +elapsed time for k point: 0.0047206878662109375 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53146,7 +53138,7 @@ 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: 0.028379440307617188 +elapsed time for k point: 0.004731893539428711 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 2... linmin: converged after 8 iterations. @@ -53171,7 +53163,7 @@ 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: 0.03802347183227539 +elapsed time for k point: 0.005234241485595703 solve_kpoint (0,0,0): Solving for bands 2 to 2... linmin: converged after 6 iterations. @@ -53200,11 +53192,11 @@ 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: 0.024311304092407227 +elapsed time for k point: 0.003250598907470703 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: 0.5486645698547363 +total elapsed time for run: 0.0876927375793457 done Initializing eigensolver data Computing 2 bands with 1e-12 tolerance @@ -53246,7 +53238,7 @@ 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: 0.012168407440185547 +elapsed time for initialization: 0.0015764236450195312 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... @@ -53287,7 +53279,7 @@ 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: 0.02772212028503418 +elapsed time for k point: 0.004628658294677734 solve_kpoint (0.1,0,0): Solving for bands 1 to 2... linmin: converged after 9 iterations. @@ -53347,7 +53339,7 @@ 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: 0.09744071960449219 +elapsed time for k point: 0.013495683670043945 solve_kpoint (0.2,0,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53370,7 +53362,7 @@ 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: 0.037503957748413086 +elapsed time for k point: 0.00475621223449707 solve_kpoint (0.3,0,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53393,7 +53385,7 @@ 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: 0.036099910736083984 +elapsed time for k point: 0.004727840423583984 solve_kpoint (0.4,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53414,7 +53406,7 @@ 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: 0.03943681716918945 +elapsed time for k point: 0.004259347915649414 solve_kpoint (0.5,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53435,7 +53427,7 @@ 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: 0.02725696563720703 +elapsed time for k point: 0.004239559173583984 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53456,7 +53448,7 @@ 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: 0.03960847854614258 +elapsed time for k point: 0.004265308380126953 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53477,7 +53469,7 @@ 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: 0.022754430770874023 +elapsed time for k point: 0.004246711730957031 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53498,7 +53490,7 @@ 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: 0.027328014373779297 +elapsed time for k point: 0.004230976104736328 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53521,7 +53513,7 @@ 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: 0.03681325912475586 +elapsed time for k point: 0.004718780517578125 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53544,7 +53536,7 @@ 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: 0.036370038986206055 +elapsed time for k point: 0.00475764274597168 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53594,7 +53586,7 @@ 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: 0.05586123466491699 +elapsed time for k point: 0.010523080825805664 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53617,7 +53609,7 @@ 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: 0.024032115936279297 +elapsed time for k point: 0.004727363586425781 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53640,7 +53632,7 @@ 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: 0.021444320678710938 +elapsed time for k point: 0.0047168731689453125 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 2... linmin: converged after 7 iterations. @@ -53663,7 +53655,7 @@ 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: 0.027182817459106445 +elapsed time for k point: 0.004727840423583984 solve_kpoint (0,0,0): Solving for bands 2 to 2... linmin: converged after 4 iterations. @@ -53694,11 +53686,11 @@ 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: 0.020740747451782227 +elapsed time for k point: 0.0034945011138916016 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: 0.592059850692749 +total elapsed time for run: 0.08840298652648926 done Initializing eigensolver data Computing 2 bands with 1e-12 tolerance @@ -53740,7 +53732,7 @@ 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: 0.011411190032958984 +elapsed time for initialization: 0.0011184215545654297 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... @@ -53787,7 +53779,7 @@ 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: 0.040482521057128906 +elapsed time for k point: 0.0053789615631103516 solve_kpoint (0.1,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53824,7 +53816,7 @@ 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: 0.06014204025268555 +elapsed time for k point: 0.008188009262084961 solve_kpoint (0.2,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -53849,7 +53841,7 @@ 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: 0.03236818313598633 +elapsed time for k point: 0.005197048187255859 solve_kpoint (0.3,0,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -53872,7 +53864,7 @@ 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: 0.02723979949951172 +elapsed time for k point: 0.00474858283996582 solve_kpoint (0.4,0,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53893,7 +53885,7 @@ 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: 0.02798771858215332 +elapsed time for k point: 0.004248857498168945 solve_kpoint (0.5,0,0): Solving for bands 1 to 2... linmin: converged after 8 iterations. @@ -53914,7 +53906,7 @@ 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: 0.03354811668395996 +elapsed time for k point: 0.004242420196533203 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53935,7 +53927,7 @@ 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: 0.02134084701538086 +elapsed time for k point: 0.004267215728759766 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53956,7 +53948,7 @@ 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: 0.029375791549682617 +elapsed time for k point: 0.004233121871948242 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -53977,7 +53969,7 @@ 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: 0.020412206649780273 +elapsed time for k point: 0.004266977310180664 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 2... linmin: converged after 8 iterations. @@ -54000,7 +53992,7 @@ 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: 0.034955501556396484 +elapsed time for k point: 0.00471949577331543 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54023,7 +54015,7 @@ 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: 0.030209064483642578 +elapsed time for k point: 0.004712820053100586 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54062,7 +54054,7 @@ 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: 0.0596311092376709 +elapsed time for k point: 0.008579492568969727 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54085,7 +54077,7 @@ 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: 0.0414578914642334 +elapsed time for k point: 0.0047283172607421875 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54110,7 +54102,7 @@ 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: 0.03428363800048828 +elapsed time for k point: 0.005200386047363281 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 2... linmin: converged after 9 iterations. @@ -54137,7 +54129,7 @@ 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: 0.03864455223083496 +elapsed time for k point: 0.0057086944580078125 solve_kpoint (0,0,0): Solving for bands 2 to 2... linmin: converged after 8 iterations. @@ -54174,11 +54166,11 @@ 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: 0.02539825439453125 +elapsed time for k point: 0.0042836666107177734 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: 0.5707876682281494 +total elapsed time for run: 0.08411669731140137 done Initializing eigensolver data Computing 2 bands with 1e-12 tolerance @@ -54220,7 +54212,7 @@ 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: 0.015154838562011719 +elapsed time for initialization: 0.0011587142944335938 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... @@ -54255,7 +54247,7 @@ 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: 0.027660131454467773 +elapsed time for k point: 0.003860950469970703 solve_kpoint (0.1,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54280,7 +54272,7 @@ 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: 0.042455196380615234 +elapsed time for k point: 0.0052492618560791016 solve_kpoint (0.2,0,0): Solving for bands 1 to 2... linmin: converged after 8 iterations. @@ -54305,7 +54297,7 @@ 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: 0.05027055740356445 +elapsed time for k point: 0.005240678787231445 solve_kpoint (0.3,0,0): Solving for bands 1 to 2... linmin: converged after 10 iterations. @@ -54330,7 +54322,7 @@ 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: 0.03340721130371094 +elapsed time for k point: 0.005221128463745117 solve_kpoint (0.4,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54353,7 +54345,7 @@ 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: 0.015600442886352539 +elapsed time for k point: 0.004708766937255859 solve_kpoint (0.5,0,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54374,7 +54366,7 @@ 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: 0.019946813583374023 +elapsed time for k point: 0.004246711730957031 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54395,7 +54387,7 @@ 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: 0.024392127990722656 +elapsed time for k point: 0.004251718521118164 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54416,7 +54408,7 @@ 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: 0.025456666946411133 +elapsed time for k point: 0.004239082336425781 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54437,7 +54429,7 @@ 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: 0.020978689193725586 +elapsed time for k point: 0.004228830337524414 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 2... linmin: converged after 4 iterations. @@ -54462,7 +54454,7 @@ 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: 0.03761148452758789 +elapsed time for k point: 0.0052263736724853516 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54487,7 +54479,7 @@ 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: 0.03582143783569336 +elapsed time for k point: 0.005224704742431641 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54526,7 +54518,7 @@ 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: 0.05554771423339844 +elapsed time for k point: 0.008576154708862305 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 2... linmin: converged after 5 iterations. @@ -54549,7 +54541,7 @@ 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: 0.027322053909301758 +elapsed time for k point: 0.004739284515380859 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54574,7 +54566,7 @@ 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: 0.05480003356933594 +elapsed time for k point: 0.005203962326049805 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 2... linmin: converged after 6 iterations. @@ -54599,7 +54591,7 @@ 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: 0.035614013671875 +elapsed time for k point: 0.005211830139160156 solve_kpoint (0,0,0): Solving for bands 2 to 2... linmin: converged after 5 iterations. @@ -54628,15 +54620,15 @@ 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: 0.014452695846557617 +.elapsed time for k point: 0.0032591819763183594 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: 0.5425887107849121 +total elapsed time for run: 0.08014035224914551 done -/tmp/meepfLckmx/test_maximize_first_tm_gap-0: 2.26s +/tmp/meepfwWQZ2/test_maximize_first_tm_gap-0: 0.34s -/tmp/meepfLckmx/test_multiply_bloch_in_mpb_data-0 +/tmp/meepfwWQZ2/test_multiply_bloch_in_mpb_data-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -54679,7 +54671,7 @@ 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: 0.008971929550170898 +elapsed time for initialization: 0.0016031265258789062 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... @@ -54790,7 +54782,7 @@ 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: 1.1041102409362793 +elapsed time for k point: 0.1409924030303955 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -55041,7 +55033,7 @@ 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: 2.1216931343078613 +elapsed time for k point: 0.42139172554016113 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55098,7 +55090,7 @@ 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: 0.4076507091522217 +elapsed time for k point: 0.09228849411010742 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55151,7 +55143,7 @@ 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: 0.5133428573608398 +elapsed time for k point: 0.08579587936401367 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55212,7 +55204,7 @@ 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: 0.9287056922912598 +elapsed time for k point: 0.09914350509643555 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55305,7 +55297,7 @@ 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: 0.8612856864929199 +elapsed time for k point: 0.1540369987487793 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -55376,7 +55368,7 @@ 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: 0.7993485927581787 +elapsed time for k point: 0.11620688438415527 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55437,7 +55429,7 @@ 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: 0.5716896057128906 +elapsed time for k point: 0.09928512573242188 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55490,7 +55482,7 @@ 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: 0.4882335662841797 +elapsed time for k point: 0.08534908294677734 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55542,7 +55534,7 @@ 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: 0.4471156597137451 +elapsed time for k point: 0.08199858665466309 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55594,7 +55586,7 @@ 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: 0.4378037452697754 +elapsed time for k point: 0.08235716819763184 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55635,7 +55627,7 @@ 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: 0.3429758548736572 +elapsed time for k point: 0.06484103202819824 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55682,7 +55674,7 @@ 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: 0.37958216667175293 +elapsed time for k point: 0.07506871223449707 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55745,7 +55737,7 @@ 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: 0.5985362529754639 +elapsed time for k point: 0.10277509689331055 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -55818,7 +55810,7 @@ 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: 0.3710038661956787 +elapsed time for k point: 0.12021565437316895 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -56013,7 +56005,7 @@ 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: 0.8588955402374268 +elapsed time for k point: 0.2507002353668213 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> @@ -56025,7 +56017,7 @@ 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: 11.243455171585083 +total elapsed time for run: 2.074559211730957 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 real part range: -1.10098 .. 1.10098 @@ -56074,7 +56066,7 @@ 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: 0.0054705142974853516 +elapsed time for initialization: 0.0016543865203857422 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... @@ -56185,7 +56177,7 @@ 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: 0.45984601974487305 +elapsed time for k point: 0.1405038833618164 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -56436,7 +56428,7 @@ 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: 1.4273936748504639 +elapsed time for k point: 0.4253826141357422 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56493,7 +56485,7 @@ 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: 0.31226110458374023 +elapsed time for k point: 0.0929419994354248 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56546,7 +56538,7 @@ 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: 0.2610001564025879 +elapsed time for k point: 0.08622312545776367 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56607,7 +56599,7 @@ 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: 0.3932802677154541 +elapsed time for k point: 0.09993863105773926 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56700,7 +56692,7 @@ 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: 0.8495543003082275 +elapsed time for k point: 0.15539932250976562 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -56771,7 +56763,7 @@ 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: 0.6630911827087402 +elapsed time for k point: 0.11716055870056152 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56832,7 +56824,7 @@ 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: 0.5554091930389404 +elapsed time for k point: 0.1000986099243164 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56885,7 +56877,7 @@ 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: 0.4642364978790283 +elapsed time for k point: 0.08598542213439941 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56937,7 +56929,7 @@ 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: 0.4550960063934326 +elapsed time for k point: 0.08276700973510742 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -56989,7 +56981,7 @@ 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: 0.4417898654937744 +elapsed time for k point: 0.08231616020202637 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57030,7 +57022,7 @@ 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: 0.38844943046569824 +elapsed time for k point: 0.06533169746398926 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57077,7 +57069,7 @@ 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: 0.48781514167785645 +elapsed time for k point: 0.07556819915771484 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57140,7 +57132,7 @@ 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: 0.6183798313140869 +elapsed time for k point: 0.10361695289611816 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57213,7 +57205,7 @@ 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: 0.7734999656677246 +elapsed time for k point: 0.12093377113342285 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -57408,7 +57400,7 @@ 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: 1.5713410377502441 +elapsed time for k point: 0.24895811080932617 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> @@ -57420,7 +57412,7 @@ 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: 10.133153676986694 +total elapsed time for run: 2.085268020629883 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 real part range: -1.10098 .. 1.10098 @@ -57429,9 +57421,9 @@ imag part range: -0.00766496 .. 0.00870069 real part range: 0 .. 0 imag part range: 0 .. 0 -./tmp/meepfLckmx/test_multiply_bloch_in_mpb_data-0: 21.56s +./tmp/meepfwWQZ2/test_multiply_bloch_in_mpb_data-0: 4.21s -/tmp/meepfLckmx/test_multiply_bloch_phase-0 +/tmp/meepfwWQZ2/test_multiply_bloch_phase-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -57474,7 +57466,7 @@ 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: 0.006197214126586914 +elapsed time for initialization: 0.0016231536865234375 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... @@ -57585,7 +57577,7 @@ 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: 0.5574932098388672 +elapsed time for k point: 0.14102911949157715 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -57836,7 +57828,7 @@ 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: 2.253319263458252 +elapsed time for k point: 0.4211759567260742 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57893,7 +57885,7 @@ 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: 0.5277626514434814 +elapsed time for k point: 0.09218859672546387 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -57946,7 +57938,7 @@ 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: 0.48972177505493164 +elapsed time for k point: 0.08554697036743164 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58007,7 +57999,7 @@ 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: 0.6946802139282227 +elapsed time for k point: 0.09917092323303223 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58100,7 +58092,7 @@ 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: 0.8176913261413574 +elapsed time for k point: 0.15467381477355957 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -58171,7 +58163,7 @@ 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: 0.5421502590179443 +elapsed time for k point: 0.11619734764099121 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58232,7 +58224,7 @@ 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: 0.8149144649505615 +elapsed time for k point: 0.09916305541992188 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58285,7 +58277,7 @@ 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: 0.5998642444610596 +elapsed time for k point: 0.08527398109436035 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58337,7 +58329,7 @@ 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: 0.6937680244445801 +elapsed time for k point: 0.08212423324584961 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58389,7 +58381,7 @@ 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: 0.6379997730255127 +elapsed time for k point: 0.08151364326477051 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58430,7 +58422,7 @@ 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: 0.3710322380065918 +elapsed time for k point: 0.06473016738891602 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58477,7 +58469,7 @@ 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: 0.5767054557800293 +elapsed time for k point: 0.07570075988769531 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58540,7 +58532,7 @@ 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: 0.5602502822875977 +elapsed time for k point: 0.10258245468139648 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -58613,7 +58605,7 @@ 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: 0.5745174884796143 +elapsed time for k point: 0.12003898620605469 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -58808,7 +58800,7 @@ 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: 1.3025591373443604 +elapsed time for k point: 0.24993014335632324 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> @@ -58820,12 +58812,12 @@ 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: 12.023364782333374 +total elapsed time for run: 2.073155403137207 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 -./tmp/meepfLckmx/test_multiply_bloch_phase-0: 12.04s +./tmp/meepfwWQZ2/test_multiply_bloch_phase-0: 2.08s -/tmp/meepfLckmx/test_output_charge_density-0 +/tmp/meepfwWQZ2/test_output_charge_density-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -58868,7 +58860,7 @@ 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: 0.0049326419830322266 +elapsed time for initialization: 0.001630544662475586 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... @@ -58979,7 +58971,7 @@ 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: 0.8308794498443604 +elapsed time for k point: 0.14058637619018555 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -59230,7 +59222,7 @@ 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: 2.5446345806121826 +elapsed time for k point: 0.4212656021118164 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59287,7 +59279,7 @@ 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: 0.6212449073791504 +elapsed time for k point: 0.09220361709594727 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59340,7 +59332,7 @@ 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: 0.608067512512207 +elapsed time for k point: 0.08562803268432617 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59401,7 +59393,7 @@ 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: 0.6262233257293701 +elapsed time for k point: 0.09983325004577637 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59494,7 +59486,7 @@ 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: 0.916832447052002 +elapsed time for k point: 0.15382766723632812 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -59565,7 +59557,7 @@ 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: 0.6714248657226562 +elapsed time for k point: 0.1159358024597168 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59626,7 +59618,7 @@ 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: 0.5991590023040771 +elapsed time for k point: 0.09918642044067383 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59679,7 +59671,7 @@ 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: 0.5149316787719727 +elapsed time for k point: 0.08518815040588379 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59731,7 +59723,7 @@ 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: 0.5300240516662598 +elapsed time for k point: 0.08199906349182129 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59783,7 +59775,7 @@ 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: 0.6245889663696289 +elapsed time for k point: 0.0815889835357666 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59824,7 +59816,7 @@ 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: 0.3026294708251953 +elapsed time for k point: 0.06473994255065918 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59871,7 +59863,7 @@ 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: 0.774308443069458 +elapsed time for k point: 0.07489514350891113 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -59934,7 +59926,7 @@ 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: 0.8575112819671631 +elapsed time for k point: 0.10255980491638184 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -60007,7 +59999,7 @@ 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: 1.0433764457702637 +elapsed time for k point: 0.11986851692199707 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -60202,7 +60194,7 @@ 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: 1.9986193180084229 +elapsed time for k point: 0.2493906021118164 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> @@ -60214,13 +60206,13 @@ 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: 14.07615852355957 +total elapsed time for run: 2.0708167552948 done Fixing e-field (band 8) phase by 2.61271e-07 + 1i; max ampl. = 1.10099 -.Outputting complex scalar field to /tmp/meepfLckmx/test_output_charge_density-0-C.k16.b08.te.h5... -/tmp/meepfLckmx/test_output_charge_density-0: 14.13s +.Outputting complex scalar field to /tmp/meepfwWQZ2/test_output_charge_density-0-C.k16.b08.te.h5... +/tmp/meepfwWQZ2/test_output_charge_density-0: 2.08s -/tmp/meepfLckmx/test_output_dpwr_in_objects-0 +/tmp/meepfwWQZ2/test_output_dpwr_in_objects-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -60263,7 +60255,7 @@ 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: 0.028890371322631836 +elapsed time for initialization: 0.0016248226165771484 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... @@ -60374,12 +60366,12 @@ 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: 1.0073368549346924 +elapsed time for k point: 0.14073753356933594 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/meepfLckmx/test_output_dpwr_in_objects-0-d.k01.b02.te.h5... +Outputting fields to /tmp/meepfwWQZ2/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 @@ -60642,7 +60634,7 @@ 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: 3.3061954975128174 +elapsed time for k point: 0.42180681228637695 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 @@ -60715,7 +60707,7 @@ 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: 0.6570672988891602 +elapsed time for k point: 0.09231996536254883 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 @@ -60784,7 +60776,7 @@ 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: 0.6941113471984863 +elapsed time for k point: 0.08577609062194824 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 @@ -60861,7 +60853,7 @@ 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: 0.8399658203125 +elapsed time for k point: 0.09899687767028809 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 @@ -60970,7 +60962,7 @@ 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: 1.381929636001587 +elapsed time for k point: 0.15415430068969727 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 @@ -61057,7 +61049,7 @@ 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: 0.9700734615325928 +elapsed time for k point: 0.11619949340820312 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 @@ -61134,7 +61126,7 @@ 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: 0.8058462142944336 +elapsed time for k point: 0.09929060935974121 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 @@ -61203,7 +61195,7 @@ 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: 0.6924431324005127 +elapsed time for k point: 0.08520793914794922 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 @@ -61271,7 +61263,7 @@ 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: 0.8339755535125732 +elapsed time for k point: 0.08200812339782715 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 @@ -61339,7 +61331,7 @@ 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: 0.7145004272460938 +elapsed time for k point: 0.08164668083190918 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 @@ -61396,7 +61388,7 @@ 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: 0.6268830299377441 +elapsed time for k point: 0.06474781036376953 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 @@ -61459,7 +61451,7 @@ 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: 0.6024363040924072 +elapsed time for k point: 0.07491159439086914 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 @@ -61538,7 +61530,7 @@ 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: 1.1014595031738281 +elapsed time for k point: 0.10632181167602539 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 @@ -61627,7 +61619,7 @@ 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: 1.149315357208252 +elapsed time for k point: 0.12003374099731445 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 @@ -61838,12 +61830,12 @@ 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: 1.4126040935516357 +elapsed time for k point: 0.2503960132598877 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/meepfLckmx/test_output_dpwr_in_objects-0-d.k16.b02.te.h5... +Outputting fields to /tmp/meepfwWQZ2/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 @@ -61867,11 +61859,11 @@ 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: 17.48593521118164 +total elapsed time for run: 2.1500933170318604 done -/tmp/meepfLckmx/test_output_dpwr_in_objects-0: 17.49s +/tmp/meepfwWQZ2/test_output_dpwr_in_objects-0: 2.15s -/tmp/meepfLckmx/test_output_efield_z-0 +/tmp/meepfwWQZ2/test_output_efield_z-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -61914,7 +61906,7 @@ 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: 0.006800651550292969 +elapsed time for initialization: 0.0015861988067626953 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... @@ -62050,7 +62042,7 @@ 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: 0.649040699005127 +elapsed time for k point: 0.16519808769226074 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62101,7 +62093,7 @@ 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: 0.4188988208770752 +elapsed time for k point: 0.08179688453674316 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -62132,7 +62124,7 @@ 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: 0.28762078285217285 +elapsed time for k point: 0.047210693359375 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62163,7 +62155,7 @@ 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: 0.2881636619567871 +elapsed time for k point: 0.04718947410583496 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62194,7 +62186,7 @@ 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: 0.4169275760650635 +elapsed time for k point: 0.04733085632324219 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62225,7 +62217,7 @@ 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: 0.41686582565307617 +elapsed time for k point: 0.04757356643676758 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62254,7 +62246,7 @@ 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: 0.4123058319091797 +elapsed time for k point: 0.043880462646484375 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62281,7 +62273,7 @@ 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: 0.3777639865875244 +elapsed time for k point: 0.040340423583984375 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62310,7 +62302,7 @@ 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: 0.39696717262268066 +elapsed time for k point: 0.04374384880065918 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62343,7 +62335,7 @@ 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: 0.24248504638671875 +elapsed time for k point: 0.05085134506225586 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62378,7 +62370,7 @@ 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: 0.3127145767211914 +elapsed time for k point: 0.0543055534362793 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62415,7 +62407,7 @@ 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: 0.24756097793579102 +elapsed time for k point: 0.05763530731201172 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -62444,7 +62436,7 @@ 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: 0.2753746509552002 +elapsed time for k point: 0.04373741149902344 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -62473,7 +62465,7 @@ 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: 0.27915239334106445 +elapsed time for k point: 0.043756723403930664 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -62506,7 +62498,7 @@ 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: 0.45519471168518066 +elapsed time for k point: 0.05073237419128418 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -62638,7 +62630,7 @@ 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: 0.9316418170928955 +elapsed time for k point: 0.16004443168640137 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> @@ -62649,13 +62641,13 @@ 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: 6.4184277057647705 +total elapsed time for run: 1.0273873805999756 done Fixing e-field (band 8) phase by 2.45827e-08 + -1i; max ampl. = 1.49941 -.Outputting fields to /tmp/meepfLckmx/test_output_efield_z-0-e.k16.b08.z.tm.h5... -/tmp/meepfLckmx/test_output_efield_z-0: 6.48s +.Outputting fields to /tmp/meepfwWQZ2/test_output_efield_z-0-e.k16.b08.z.tm.h5... +/tmp/meepfwWQZ2/test_output_efield_z-0: 1.03s -/tmp/meepfLckmx/test_output_field_to_file-0 +/tmp/meepfwWQZ2/test_output_field_to_file-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -62698,7 +62690,7 @@ 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: 0.010641336441040039 +elapsed time for initialization: 0.0016376972198486328 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... @@ -62809,7 +62801,7 @@ 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: 0.9268243312835693 +elapsed time for k point: 0.14088821411132812 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -63060,7 +63052,7 @@ 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: 3.84210467338562 +elapsed time for k point: 0.42082715034484863 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63117,7 +63109,7 @@ 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: 0.5992789268493652 +elapsed time for k point: 0.09299397468566895 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63170,7 +63162,7 @@ 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: 0.5260443687438965 +elapsed time for k point: 0.08558320999145508 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63231,7 +63223,7 @@ 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: 0.7054934501647949 +elapsed time for k point: 0.09903287887573242 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63324,7 +63316,7 @@ 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: 0.829214334487915 +elapsed time for k point: 0.15410423278808594 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -63395,7 +63387,7 @@ 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: 0.6354844570159912 +elapsed time for k point: 0.11605691909790039 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63456,7 +63448,7 @@ 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: 0.6882150173187256 +elapsed time for k point: 0.09923982620239258 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63509,7 +63501,7 @@ 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: 0.703254222869873 +elapsed time for k point: 0.08531522750854492 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63561,7 +63553,7 @@ 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: 0.7068750858306885 +elapsed time for k point: 0.08191156387329102 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63613,7 +63605,7 @@ 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: 0.49437975883483887 +elapsed time for k point: 0.08159184455871582 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63654,7 +63646,7 @@ 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: 0.3943474292755127 +elapsed time for k point: 0.06471538543701172 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63701,7 +63693,7 @@ 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: 0.4524874687194824 +elapsed time for k point: 0.07481718063354492 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63764,7 +63756,7 @@ 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: 0.5836362838745117 +elapsed time for k point: 0.10244536399841309 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -63837,7 +63829,7 @@ 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: 0.8287348747253418 +elapsed time for k point: 0.11986851692199707 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -64032,7 +64024,7 @@ 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: 2.435049295425415 +elapsed time for k point: 0.2498488426208496 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> @@ -64044,13 +64036,13 @@ 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: 15.364597082138062 +total elapsed time for run: 2.071410894393921 done epsilon: 1-12, mean 2.38229, harm. mean 1.1448, 14.5508% > 1, 12.5663% "fill" -.Outputting /tmp/meepfLckmx/test_output_field_to_file-0-epsilon.h5... -/tmp/meepfLckmx/test_output_field_to_file-0: 15.40s +.Outputting /tmp/meepfwWQZ2/test_output_field_to_file-0-epsilon.h5... +/tmp/meepfwWQZ2/test_output_field_to_file-0: 2.08s -/tmp/meepfLckmx/test_output_tot_pwr-0 +/tmp/meepfwWQZ2/test_output_tot_pwr-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -64093,7 +64085,7 @@ 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: 0.0074460506439208984 +elapsed time for initialization: 0.0016405582427978516 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... @@ -64204,7 +64196,7 @@ 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: 1.7813701629638672 +elapsed time for k point: 0.14077448844909668 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -64455,7 +64447,7 @@ 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: 2.3458521366119385 +elapsed time for k point: 0.42081761360168457 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64512,7 +64504,7 @@ 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: 0.46633195877075195 +elapsed time for k point: 0.09212017059326172 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64565,7 +64557,7 @@ 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: 0.4380199909210205 +elapsed time for k point: 0.08560657501220703 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64626,7 +64618,7 @@ 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: 0.6857903003692627 +elapsed time for k point: 0.09903454780578613 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64719,7 +64711,7 @@ 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: 1.0486161708831787 +elapsed time for k point: 0.15410566329956055 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -64790,7 +64782,7 @@ 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: 0.8624191284179688 +elapsed time for k point: 0.11614513397216797 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64851,7 +64843,7 @@ 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: 0.47815370559692383 +elapsed time for k point: 0.09934282302856445 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64904,7 +64896,7 @@ 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: 0.5549764633178711 +elapsed time for k point: 0.08523273468017578 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -64956,7 +64948,7 @@ 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: 0.6465778350830078 +elapsed time for k point: 0.08187270164489746 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65008,7 +65000,7 @@ 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: 0.602459192276001 +elapsed time for k point: 0.0814809799194336 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65049,7 +65041,7 @@ 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: 0.4833106994628906 +elapsed time for k point: 0.06485247611999512 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65096,7 +65088,7 @@ 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: 0.473635196685791 +elapsed time for k point: 0.0750586986541748 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65159,7 +65151,7 @@ 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: 0.76737380027771 +elapsed time for k point: 0.10255050659179688 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -65232,7 +65224,7 @@ 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: 0.8166327476501465 +elapsed time for k point: 0.11996197700500488 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -65427,7 +65419,7 @@ 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: 1.7716820240020752 +elapsed time for k point: 0.24963736534118652 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> @@ -65439,16 +65431,16 @@ 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: 14.233398675918579 +total elapsed time for run: 2.070756673812866 done D-energy-components:, 16, 8, 0.499991, 0.500009, 0 B-energy-components:, 16, 8, 0, 0, 1 -Outputting /tmp/meepfLckmx/test_output_tot_pwr-0-tot.rpwr.k16.b08.te.h5... +Outputting /tmp/meepfwWQZ2/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/meepfLckmx/test_output_tot_pwr-0: 14.27s +./tmp/meepfwWQZ2/test_output_tot_pwr-0: 2.08s -/tmp/meepfLckmx/test_point_defect_state-0 +/tmp/meepfwWQZ2/test_point_defect_state-0 ======================== Initializing eigensolver data Computing 50 bands with 1e-12 tolerance @@ -65526,7 +65518,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.23392033576965332 +elapsed time for initialization: 0.036025047302246094 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... @@ -66052,321 +66044,321 @@ linmin: converged after 5 iterations. iteration 7: trace = 2.173760379118843 (0.435545% change) linmin: converged after 5 iterations. - iteration 8: trace = 2.167774130834347 (0.275766% change) + iteration 8: trace = 2.167774130834345 (0.275766% change) linmin: converged after 5 iterations. - iteration 9: trace = 2.163580412369534 (0.193645% change) + iteration 9: trace = 2.163580412369531 (0.193645% change) linmin: converged after 5 iterations. - iteration 10: trace = 2.159739063083734 (0.177704% change) + iteration 10: trace = 2.159739063083735 (0.177704% change) linmin: converged after 4 iterations. - iteration 11: trace = 2.15702209820651 (0.12588% change) + iteration 11: trace = 2.157022098206512 (0.12588% change) linmin: converged after 4 iterations. - iteration 12: trace = 2.155362899544596 (0.0769504% change) + iteration 12: trace = 2.155362899544595 (0.0769504% change) linmin: converged after 4 iterations. - iteration 13: trace = 2.15417469574553 (0.055143% change) + iteration 13: trace = 2.154174695745531 (0.055143% change) linmin: converged after 5 iterations. - iteration 14: trace = 2.153097710199354 (0.0500078% change) + iteration 14: trace = 2.153097710199355 (0.0500078% change) linmin: converged after 5 iterations. iteration 15: trace = 2.152356410752688 (0.0344354% change) linmin: converged after 5 iterations. - iteration 16: trace = 2.151804496012086 (0.0256456% change) + iteration 16: trace = 2.151804496012085 (0.0256456% change) linmin: converged after 5 iterations. - iteration 17: trace = 2.151338213212585 (0.0216717% change) + iteration 17: trace = 2.151338213212591 (0.0216717% change) linmin: converged after 4 iterations. - iteration 18: trace = 2.151061655416886 (0.012856% change) + iteration 18: trace = 2.151061655416888 (0.012856% change) linmin: converged after 5 iterations. - iteration 19: trace = 2.150823285355221 (0.0110821% change) - linmin: converged after 5 iterations. - iteration 20: trace = 2.150656547787729 (0.00775257% change) + iteration 19: trace = 2.150823285355223 (0.0110821% change) + linmin: converged after 4 iterations. + iteration 20: trace = 2.150656547787734 (0.00775257% change) linmin: converged after 4 iterations. - iteration 21: trace = 2.150547249174877 (0.00508223% change) + iteration 21: trace = 2.150547249174874 (0.00508223% change) linmin: converged after 4 iterations. - iteration 22: trace = 2.150480112751344 (0.00312188% change) + iteration 22: trace = 2.150480112751347 (0.00312188% change) linmin: converged after 4 iterations. - iteration 23: trace = 2.150447078138263 (0.00153616% change) + iteration 23: trace = 2.150447078138262 (0.00153616% change) + linmin: converged after 6 iterations. + iteration 24: trace = 2.150426792532528 (0.000943325% change) linmin: converged after 5 iterations. - iteration 24: trace = 2.150426792532505 (0.000943325% change) + iteration 25: trace = 2.150415528122599 (0.000523823% change) linmin: converged after 4 iterations. - iteration 25: trace = 2.150415528122167 (0.000523823% change) + iteration 26: trace = 2.150409798893993 (0.000266425% change) linmin: converged after 4 iterations. - iteration 26: trace = 2.150409798893981 (0.000266425% change) - linmin: converged after 6 iterations. - iteration 27: trace = 2.150405289612916 (0.000209694% change) + iteration 27: trace = 2.150405289612995 (0.000209694% change) linmin: converged after 5 iterations. - iteration 28: trace = 2.150402141190802 (0.000146411% change) + iteration 28: trace = 2.150402141190848 (0.000146411% change) linmin: converged after 5 iterations. - iteration 29: trace = 2.150399522462351 (0.000121779% change) - linmin: converged after 8 iterations. - iteration 30: trace = 2.150396650386881 (0.00013356% change) + iteration 29: trace = 2.150399522462378 (0.000121779% change) + linmin: converged after 6 iterations. + iteration 30: trace = 2.15039665038708 (0.00013356% change) linmin: converged after 5 iterations. - iteration 31: trace = 2.150393099657709 (0.00016512% change) + iteration 31: trace = 2.150393099657722 (0.00016512% change) linmin: converged after 6 iterations. - iteration 32: trace = 2.150387655108673 (0.000253189% change) + iteration 32: trace = 2.150387655108852 (0.000253189% change) linmin: converged after 5 iterations. - iteration 33: trace = 2.1503807915581 (0.000319178% change) + 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) linmin: converged after 5 iterations. - iteration 34: trace = 2.15037377975487 (0.000326073% change) + iteration 37: trace = 2.150351903688224 (0.000348471% change) linmin: converged after 5 iterations. - iteration 35: trace = 2.150366764596702 (0.00032623% change) + iteration 38: trace = 2.150343144581451 (0.000407334% change) linmin: converged after 6 iterations. - iteration 36: trace = 2.150359397061859 (0.000342618% change) + iteration 39: trace = 2.150335244515378 (0.000367387% change) linmin: converged after 6 iterations. - iteration 37: trace = 2.150351903689407 (0.000348471% change) - linmin: converged after 11 iterations. - iteration 38: trace = 2.150343144579903 (0.000407335% change) + iteration 40: trace = 2.150328828223113 (0.000298386% change) linmin: converged after 5 iterations. - iteration 39: trace = 2.15033524451654 (0.000367387% change) - linmin: converged after 4 iterations. - iteration 40: trace = 2.150328828221297 (0.000298386% change) + iteration 41: trace = 2.150323123442618 (0.000265298% change) linmin: converged after 5 iterations. - iteration 41: trace = 2.150323123441815 (0.000265298% change) - linmin: converged after 3 iterations. - iteration 42: trace = 2.150319840871659 (0.000152655% change) + iteration 42: trace = 2.150319840871887 (0.000152655% change) linmin: converged after 3 iterations. - iteration 43: trace = 2.150317369711702 (0.000114921% change) - linmin: converged after 6 iterations. - iteration 44: trace = 2.15031548574945 (8.76133e-05% change) + 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) linmin: converged after 3 iterations. - iteration 45: trace = 2.150314485103042 (4.65349e-05% change) - linmin: converged after 7 iterations. - iteration 46: trace = 2.150313850325226 (2.95202e-05% change) + iteration 46: trace = 2.150313850325438 (2.95202e-05% change) linmin: converged after 5 iterations. - iteration 47: trace = 2.150313567748621 (1.31412e-05% change) - linmin: converged after 7 iterations. - iteration 48: trace = 2.150313402389803 (7.68999e-06% change) + iteration 47: trace = 2.150313567748734 (1.31412e-05% 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 52: trace = 2.150313191064193 (6.52947e-07% change) - linmin: converged after 2 iterations. - iteration 53: trace = 2.150313183156648 (3.67739e-07% change) + iteration 48: trace = 2.150313402389934 (7.68999e-06% change) + linmin: converged after 7 iterations. + iteration 49: trace = 2.150313290594287 (5.19904e-06% 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) linmin: converged after 2 iterations. - iteration 54: trace = 2.150313178006798 (2.39493e-07% change) + iteration 53: trace = 2.150313183156568 (3.67743e-07% change) + linmin: converged after 4 iterations. + iteration 54: trace = 2.150313178006574 (2.395e-07% change) linmin: converged after 4 iterations. - iteration 55: trace = 2.15031317468481 (1.54489e-07% change) + iteration 55: trace = 2.150313174684764 (1.5448e-07% change) linmin: converged after 4 iterations. - iteration 56: trace = 2.150313172987311 (7.89419e-08% change) + iteration 56: trace = 2.150313172987224 (7.89439e-08% change) + linmin: converged after 21 iterations. + iteration 57: trace = 2.150313171840691 (5.33193e-08% change) linmin: converged after 3 iterations. - iteration 57: trace = 2.150313171840801 (5.33183e-08% change) + iteration 58: trace = 2.150313171039512 (3.72587e-08% change) + linmin: converged after 13 iterations. + iteration 59: trace = 2.150313170619235 (1.95449e-08% change) linmin: converged after 2 iterations. - iteration 58: trace = 2.150313171039609 (3.72593e-08% change) - linmin: converged after 4 iterations. - iteration 59: trace = 2.150313170619346 (1.95442e-08% change) + iteration 60: trace = 2.15031317031079 (1.43442e-08% change) + linmin: converged after 3 iterations. + iteration 61: trace = 2.150313170079609 (1.0751e-08% change) linmin: converged after 3 iterations. - iteration 60: trace = 2.150313170310902 (1.43442e-08% change) + iteration 62: trace = 2.150313169877512 (9.39851e-09% change) linmin: converged after 2 iterations. - iteration 61: trace = 2.150313170079691 (1.07524e-08% change) + iteration 63: trace = 2.150313169681881 (9.09777e-09% change) linmin: converged after 2 iterations. - 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) + iteration 64: trace = 2.150313169527683 (7.17098e-09% change) linmin: converged after 2 iterations. - 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) + 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) + linmin: converged after 2 iterations. + iteration 68: trace = 2.150313168727332 (1.13856e-08% change) linmin: converged after 3 iterations. - iteration 69: trace = 2.150313168488697 (1.11003e-08% change) + iteration 69: trace = 2.150313168488646 (1.11001e-08% change) resetting CG direction... - 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 2 iterations. + iteration 70: trace = 2.150313168384446 (4.84579e-09% change) linmin: converged after 3 iterations. - iteration 72: trace = 2.150313168068283 (6.15482e-09% change) + iteration 71: trace = 2.150313168200573 (8.55098e-09% change) linmin: converged after 2 iterations. - iteration 73: trace = 2.150313167955831 (5.22958e-09% change) - linmin: converged after 4 iterations. - iteration 74: trace = 2.150313167849667 (4.93712e-09% change) + iteration 72: trace = 2.150313168068241 (6.1541e-09% change) linmin: converged after 2 iterations. - iteration 75: trace = 2.150313167775666 (3.44142e-09% change) + iteration 73: trace = 2.150313167955788 (5.22962e-09% change) linmin: converged after 3 iterations. - iteration 76: trace = 2.15031316769171 (3.90438e-09% change) - linmin: converged after 2 iterations. - iteration 77: trace = 2.150313167607504 (3.91597e-09% change) + 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) linmin: converged after 2 iterations. - iteration 78: trace = 2.150313167538014 (3.23163e-09% change) + iteration 77: trace = 2.150313167607472 (3.91603e-09% change) linmin: converged after 2 iterations. - iteration 79: trace = 2.150313167462598 (3.50719e-09% change) + iteration 78: trace = 2.150313167537983 (3.23157e-09% change) linmin: converged after 2 iterations. - iteration 80: trace = 2.150313167392543 (3.25792e-09% change) + iteration 79: trace = 2.150313167462588 (3.5062e-09% change) + linmin: converged after 6 iterations. + iteration 80: trace = 2.150313167392504 (3.25928e-09% change) linmin: converged after 2 iterations. - iteration 81: trace = 2.15031316730351 (4.14044e-09% change) - linmin: converged after 3 iterations. - iteration 82: trace = 2.150313167175226 (5.96583e-09% change) + iteration 81: trace = 2.150313167303481 (4.13996e-09% change) linmin: converged after 4 iterations. - iteration 83: trace = 2.150313167058024 (5.45049e-09% change) + iteration 82: trace = 2.150313167175205 (5.96546e-09% change) + linmin: converged after 2 iterations. + iteration 83: trace = 2.150313167058008 (5.45023e-09% change) linmin: converged after 6 iterations. - iteration 84: trace = 2.150313166920506 (6.39525e-09% change) + iteration 84: trace = 2.150313166920491 (6.39521e-09% change) linmin: converged after 2 iterations. - iteration 85: trace = 2.150313166761667 (7.38677e-09% change) + iteration 85: trace = 2.150313166761648 (7.38698e-09% change) linmin: converged after 3 iterations. - 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 90: trace = 2.15031316645396 (1.0449e-09% change) + iteration 86: trace = 2.150313166661039 (4.67882e-09% change) + linmin: converged after 3 iterations. + iteration 87: trace = 2.150313166582913 (3.63324e-09% change) linmin: converged after 4 iterations. - iteration 91: trace = 2.150313166443228 (4.99104e-10% change) - linmin: converged after 6 iterations. - iteration 92: trace = 2.150313166437209 (2.79901e-10% change) + 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) linmin: converged after 4 iterations. - iteration 93: trace = 2.150313166432872 (2.0169e-10% change) + iteration 91: trace = 2.150313166443228 (4.99022e-10% change) + linmin: converged after 2 iterations. + iteration 92: trace = 2.150313166437208 (2.79963e-10% change) linmin: converged after 3 iterations. - iteration 94: trace = 2.150313166430776 (9.74995e-11% change) + iteration 93: trace = 2.150313166432881 (2.01236e-10% change) + linmin: converged after 7 iterations. + iteration 94: trace = 2.15031316643078 (9.7706e-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 1: trace = 8.545615064955346 (191.103% change) - linmin: converged after 8 iterations. - iteration 2: trace = 3.261177021002489 (89.5152% change) + iteration 2: trace = 3.261177020959319 (89.5152% change) linmin: converged after 6 iterations. - iteration 3: trace = 2.735430573230346 (17.5348% change) - linmin: converged after 5 iterations. - iteration 4: trace = 2.599623175194042 (5.09114% change) + iteration 3: trace = 2.735430573200602 (17.5348% change) linmin: converged after 6 iterations. - iteration 5: trace = 2.527777768746663 (2.80241% change) + iteration 4: trace = 2.599623175177841 (5.09114% change) linmin: converged after 6 iterations. - iteration 6: trace = 2.486971986915944 (1.62743% change) - linmin: converged after 5 iterations. - iteration 7: trace = 2.468814644289866 (0.732773% change) + iteration 5: trace = 2.527777768730765 (2.80241% change) + linmin: converged after 6 iterations. + iteration 6: trace = 2.486971986894361 (1.62743% change) linmin: converged after 5 iterations. - iteration 8: trace = 2.458530008775574 (0.417451% change) + iteration 7: trace = 2.468814644263359 (0.732773% change) + linmin: converged after 7 iterations. + iteration 8: trace = 2.458530008747287 (0.417451% change) linmin: converged after 5 iterations. - iteration 9: trace = 2.452010604897636 (0.265527% change) + iteration 9: trace = 2.452010604792638 (0.265527% change) linmin: converged after 5 iterations. - iteration 10: trace = 2.446951935982947 (0.20652% change) + iteration 10: trace = 2.446951935961674 (0.20652% change) linmin: converged after 5 iterations. - iteration 11: trace = 2.443000264868221 (0.161624% change) + iteration 11: trace = 2.443000264878866 (0.161624% change) linmin: converged after 4 iterations. - iteration 12: trace = 2.440801958887805 (0.0900244% change) + iteration 12: trace = 2.440801958902615 (0.0900244% change) linmin: converged after 4 iterations. - iteration 13: trace = 2.439651917262315 (0.0471285% change) + iteration 13: trace = 2.439651917245068 (0.0471285% change) linmin: converged after 5 iterations. - iteration 14: trace = 2.438794386057058 (0.0351559% change) + iteration 14: trace = 2.438794386046162 (0.0351559% change) linmin: converged after 5 iterations. - iteration 15: trace = 2.43802281526741 (0.0316424% change) + iteration 15: trace = 2.438022815245383 (0.0316424% change) linmin: converged after 5 iterations. - iteration 16: trace = 2.437314214189137 (0.0290688% change) + iteration 16: trace = 2.437314214162286 (0.0290688% change) linmin: converged after 5 iterations. - iteration 17: trace = 2.436427434798389 (0.0363901% change) + iteration 17: trace = 2.436427434786529 (0.0363901% change) linmin: converged after 5 iterations. - iteration 18: trace = 2.435606064887636 (0.0337177% change) + iteration 18: trace = 2.435606064883372 (0.0337177% change) linmin: converged after 5 iterations. - iteration 19: trace = 2.435080522321182 (0.0215798% change) + iteration 19: trace = 2.435080522313934 (0.0215798% change) linmin: converged after 5 iterations. - iteration 20: trace = 2.434730903995121 (0.0143586% change) + iteration 20: trace = 2.434730903992929 (0.0143586% change) linmin: converged after 5 iterations. - iteration 21: trace = 2.434515489424045 (0.00884796% change) + iteration 21: trace = 2.434515489420207 (0.00884796% change) linmin: converged after 4 iterations. - iteration 22: trace = 2.434390156492517 (0.0051483% change) + iteration 22: trace = 2.43439015648767 (0.0051483% change) linmin: converged after 4 iterations. - iteration 23: trace = 2.434289942129963 (0.0041167% change) + iteration 23: trace = 2.43428994212513 (0.0041167% change) linmin: converged after 4 iterations. - iteration 24: trace = 2.434215166718979 (0.0030718% change) + iteration 24: trace = 2.434215166715971 (0.0030718% change) linmin: converged after 4 iterations. - iteration 25: trace = 2.43415114846057 (0.00262997% change) - linmin: converged after 5 iterations. - iteration 26: trace = 2.434099388359106 (0.00212644% change) + iteration 25: trace = 2.43415114845797 (0.00262997% change) linmin: converged after 4 iterations. - iteration 27: trace = 2.434069520682713 (0.00122706% change) - linmin: converged after 6 iterations. - iteration 28: trace = 2.434051894177385 (0.00072416% change) + iteration 26: trace = 2.434099388359072 (0.00212644% change) + linmin: converged after 4 iterations. + iteration 27: trace = 2.434069520683534 (0.00122706% change) + linmin: converged after 4 iterations. + iteration 28: trace = 2.434051894177866 (0.00072416% change) linmin: converged after 6 iterations. - iteration 29: trace = 2.434040920659748 (0.000450834% change) + iteration 29: trace = 2.434040920660008 (0.000450834% change) linmin: converged after 6 iterations. - iteration 30: trace = 2.434034872115986 (0.000248498% change) + iteration 30: trace = 2.434034872116067 (0.000248498% change) linmin: converged after 5 iterations. - iteration 31: trace = 2.434031134496804 (0.000153557% change) + iteration 31: trace = 2.434031134496718 (0.000153557% change) linmin: converged after 5 iterations. - iteration 32: trace = 2.434028967612147 (8.90246e-05% change) + iteration 32: trace = 2.434028967612021 (8.90246e-05% change) linmin: converged after 5 iterations. - iteration 33: trace = 2.434027725302595 (5.10392e-05% change) - linmin: converged after 6 iterations. - iteration 34: trace = 2.434026886520718 (3.44607e-05% change) + iteration 33: trace = 2.434027725302496 (5.10392e-05% change) linmin: converged after 5 iterations. - iteration 35: trace = 2.43402613865067 (3.07256e-05% change) + iteration 34: trace = 2.43402688652064 (3.44607e-05% change) linmin: converged after 5 iterations. - iteration 36: trace = 2.4340254509205 (2.82548e-05% change) + iteration 35: trace = 2.434026138650661 (3.07256e-05% change) linmin: converged after 5 iterations. - iteration 37: trace = 2.434024951043304 (2.05371e-05% change) + iteration 36: trace = 2.434025450920533 (2.82548e-05% change) linmin: converged after 5 iterations. - iteration 38: trace = 2.434024674066363 (1.13794e-05% change) + iteration 37: trace = 2.434024951043302 (2.05371e-05% change) linmin: converged after 5 iterations. - iteration 39: trace = 2.434024546234761 (5.25186e-06% change) + iteration 38: trace = 2.434024674066367 (1.13794e-05% change) + linmin: converged after 11 iterations. + iteration 39: trace = 2.434024546234764 (5.25186e-06% change) linmin: converged after 4 iterations. - iteration 40: trace = 2.434024472707927 (3.02079e-06% change) - linmin: converged after 7 iterations. - iteration 41: trace = 2.434024422642368 (2.0569e-06% change) + iteration 40: trace = 2.434024472708239 (3.02078e-06% change) + linmin: converged after 16 iterations. + iteration 41: trace = 2.434024422641628 (2.05695e-06% change) linmin: converged after 5 iterations. - 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 = 2.434024345052931 (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) + iteration 42: trace = 2.434024388298194 (1.41097e-06% change) + linmin: converged after 10 iterations. + iteration 43: trace = 2.434024363245127 (1.02929e-06% change) linmin: converged after 2 iterations. - iteration 47: trace = 2.434024320899215 (2.48516e-07% change) + iteration 44: trace = 2.434024345052513 (7.47429e-07% change) linmin: converged after 2 iterations. - iteration 48: trace = 2.434024317216479 (1.51302e-07% change) + iteration 45: trace = 2.434024334362809 (4.39178e-07% change) linmin: converged after 2 iterations. - iteration 49: trace = 2.434024315166997 (8.42014e-08% change) + iteration 46: trace = 2.434024326947982 (3.04632e-07% change) linmin: converged after 2 iterations. - iteration 50: trace = 2.434024314138602 (4.22508e-08% change) + iteration 47: trace = 2.434024320899082 (2.48514e-07% change) + linmin: converged after 3 iterations. + iteration 48: trace = 2.434024317216461 (1.51298e-07% change) linmin: converged after 2 iterations. - iteration 51: trace = 2.434024313589948 (2.2541e-08% change) + iteration 49: trace = 2.434024315166989 (8.4201e-08% change) linmin: converged after 2 iterations. - iteration 52: trace = 2.434024313234822 (1.45901e-08% change) + 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) linmin: converged after 2 iterations. - iteration 53: trace = 2.434024312971753 (1.0808e-08% change) + iteration 55: trace = 2.434024312512227 (8.5238e-09% change) linmin: converged after 2 iterations. - iteration 54: trace = 2.434024312719689 (1.03559e-08% change) - linmin: converged after 4 iterations. - iteration 55: trace = 2.434024312512236 (8.52303e-09% change) + iteration 56: trace = 2.434024312381284 (5.3797e-09% change) linmin: converged after 4 iterations. - iteration 56: trace = 2.434024312381283 (5.38009e-09% change) + iteration 57: trace = 2.434024312305171 (3.12702e-09% change) linmin: converged after 3 iterations. - 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) + iteration 58: trace = 2.434024312262395 (1.75746e-09% change) + linmin: converged after 3 iterations. + iteration 59: trace = 2.434024312237022 (1.04241e-09% change) linmin: converged after 4 iterations. - iteration 61: trace = 2.434024312214287 (3.40891e-10% change) + iteration 60: trace = 2.434024312222581 (5.93293e-10% change) linmin: converged after 3 iterations. - iteration 62: trace = 2.434024312207971 (2.59463e-10% change) - linmin: converged after 6 iterations. - iteration 63: trace = 2.434024312203509 (1.83326e-10% change) + iteration 61: trace = 2.434024312214297 (3.40325e-10% change) linmin: converged after 3 iterations. - iteration 64: trace = 2.434024312200225 (1.34922e-10% change) + iteration 62: trace = 2.434024312207981 (2.59518e-10% change) linmin: converged after 3 iterations. - iteration 65: trace = 2.434024312197838 (9.80672e-11% change) + iteration 63: trace = 2.434024312203503 (1.83983e-10% change) + linmin: converged after 3 iterations. + iteration 64: trace = 2.434024312200226 (1.3463e-10% change) + linmin: converged after 3 iterations. + iteration 65: trace = 2.43402431219786 (9.72097e-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: 448.1574101448059 -total elapsed time for run: 448.3917918205261 +elapsed time for k point: 26.506898164749146 +total elapsed time for run: 26.543808698654175 done Fixing e-field (band 25) phase by -0.243926 + -0.969794i; max ampl. = 0.816569 -Outputting fields to /tmp/meepfLckmx/test_point_defect_state-0-e.k01.b25.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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 @@ -66446,7 +66438,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.07325267791748047 +elapsed time for initialization: 0.008310317993164062 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -66583,245 +66575,245 @@ iteration 58: trace = 0.00104513236917925 (1.91429% change) large trace change predicted (5.01463%) linmin: converged after 3 iterations. - iteration 59: trace = 0.0009893701135198292 (5.48166% change) + iteration 59: trace = 0.0009893701135198281 (5.48166% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0009134884190754299 (7.97555% change) + iteration 60: trace = 0.0009134884190754318 (7.97555% change) linmin: converged after 3 iterations. - iteration 61: trace = 0.0008747574426590694 (4.33173% change) + iteration 61: trace = 0.0008747574426590745 (4.33173% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.000858354469847563 (1.89289% change) + iteration 62: trace = 0.000858354469847565 (1.89289% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0008424113301520909 (1.87482% change) + iteration 63: trace = 0.0008424113301520901 (1.87482% change) linmin: converged after 3 iterations. - iteration 64: trace = 0.0008152380191264975 (3.27854% change) + iteration 64: trace = 0.0008152380191264982 (3.27854% change) linmin: converged after 3 iterations. - iteration 65: trace = 0.0007878477209784779 (3.4172% change) + iteration 65: trace = 0.0007878477209784786 (3.4172% change) linmin: converged after 4 iterations. - iteration 66: trace = 0.0007745627297707618 (1.70058% change) + iteration 66: trace = 0.0007745627297707628 (1.70058% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0007672194415439325 (0.952571% change) + iteration 67: trace = 0.0007672194415439306 (0.952571% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0007562123534745165 (1.44504% change) + iteration 68: trace = 0.0007562123534745159 (1.44504% change) large trace change predicted (3.45965%) linmin: converged after 3 iterations. - iteration 69: trace = 0.0007292232463818413 (3.63383% change) + iteration 69: trace = 0.0007292232463818434 (3.63383% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0007201718788796592 (1.24899% change) + iteration 70: trace = 0.000720171878879658 (1.24899% change) large trace change predicted (5.3862%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006820040470914168 (5.44409% change) + iteration 71: trace = 0.0006820040470914096 (5.44409% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006742704060955676 (1.14042% change) + iteration 72: trace = 0.0006742704060955606 (1.14042% change) large trace change predicted (28.309%) linmin: converged after 4 iterations. - iteration 73: trace = 0.0005003027005612641 (29.6223% change) + iteration 73: trace = 0.0005003027005619296 (29.6223% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0004903658384017742 (2.00609% change) + iteration 74: trace = 0.000490365838401777 (2.00609% change) large trace change predicted (6.19981%) linmin: converged after 4 iterations. - iteration 75: trace = 0.0004599272329149532 (6.40615% change) + iteration 75: trace = 0.0004599272329149868 (6.40615% change) linmin: converged after 3 iterations. - iteration 76: trace = 0.0004555356683804523 (0.959419% change) + iteration 76: trace = 0.0004555356683804556 (0.959419% change) linmin: converged after 3 iterations. - iteration 77: trace = 0.0004549395883227713 (0.130938% change) + iteration 77: trace = 0.00045493958832287 (0.130938% change) large trace change predicted (0.67778%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0004518602134421152 (0.679174% change) + iteration 78: trace = 0.0004518602134421153 (0.679174% change) linmin: converged after 3 iterations. - iteration 79: trace = 0.0004469389689295624 (1.09507% change) + iteration 79: trace = 0.0004469389689300242 (1.09507% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0004430305347444902 (0.87833% change) + iteration 80: trace = 0.0004430305347445143 (0.87833% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.000442607425356213 (0.0955491% change) + iteration 81: trace = 0.0004426074253562628 (0.0955491% change) large trace change predicted (1.38401%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0004365008052143807 (1.38928% change) + iteration 82: trace = 0.0004365008052143844 (1.38928% change) linmin: converged after 2 iterations. - iteration 83: trace = 0.0004357919435499626 (0.162528% change) + iteration 83: trace = 0.0004357919435503435 (0.162528% change) large trace change predicted (0.763752%) linmin: converged after 4 iterations. - iteration 84: trace = 0.0004324623297514571 (0.766967% change) + iteration 84: trace = 0.0004324623297514738 (0.766967% change) linmin: converged after 2 iterations. - iteration 85: trace = 0.0004322890730010333 (0.0400709% change) + iteration 85: trace = 0.000432289073001036 (0.0400709% change) large trace change predicted (1.24372%) linmin: converged after 4 iterations. - iteration 86: trace = 0.0004268775609671831 (1.25971% change) + iteration 86: trace = 0.0004268775609673482 (1.25971% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.000426488620218934 (0.0911545% change) + iteration 87: trace = 0.000426488620218929 (0.0911545% change) large trace change predicted (0.708716%) linmin: converged after 4 iterations. - iteration 88: trace = 0.0004234535788968159 (0.714176% change) + iteration 88: trace = 0.0004234535788968569 (0.714176% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0004232426024739935 (0.0498352% change) + iteration 89: trace = 0.0004232426024739949 (0.0498352% change) large trace change predicted (0.349643%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0004217579218232346 (0.351403% change) + iteration 90: trace = 0.0004217579218241389 (0.351403% change) linmin: converged after 4 iterations. - iteration 91: trace = 0.0004207658759738886 (0.235494% change) + iteration 91: trace = 0.0004207658759738874 (0.235494% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.000419643806578354 (0.267029% change) + iteration 92: trace = 0.0004196438065784965 (0.267029% change) linmin: converged after 4 iterations. - iteration 93: trace = 0.0004186306125287615 (0.241733% change) + iteration 93: trace = 0.0004186306125287541 (0.241733% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0004184953846838694 (0.0323076% change) + iteration 94: trace = 0.0004184953846839999 (0.0323076% change) large trace change predicted (0.125504%) linmin: converged after 4 iterations. - iteration 95: trace = 0.0004179692102346542 (0.125809% change) + iteration 95: trace = 0.0004179692102346515 (0.125809% change) linmin: converged after 4 iterations. - iteration 96: trace = 0.0004174146485233506 (0.132768% change) + iteration 96: trace = 0.0004174146485235401 (0.132768% change) linmin: converged after 4 iterations. - iteration 97: trace = 0.0004169210653863518 (0.118318% change) + iteration 97: trace = 0.0004169210653863607 (0.118318% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.000416895351652614 (0.00616772% change) + iteration 98: trace = 0.0004168953516526212 (0.00616772% change) large trace change predicted (0.194111%) linmin: converged after 4 iterations. - iteration 99: trace = 0.0004160835439875391 (0.194917% change) + iteration 99: trace = 0.0004160835439875339 (0.194917% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0004159547361826709 (0.030962% change) + iteration 100: trace = 0.0004159547361828121 (0.030962% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0004157198047668428 (0.056496% change) + iteration 101: trace = 0.0004157198047668405 (0.056496% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0004156861673653842 (0.00809169% change) + iteration 102: trace = 0.0004156861673654086 (0.00809169% change) large trace change predicted (0.161367%) linmin: converged after 3 iterations. - iteration 103: trace = 0.0004150157701166503 (0.161405% change) + iteration 103: trace = 0.0004150157701166531 (0.161405% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0004149907929756055 (0.00601854% change) + iteration 104: trace = 0.0004149907929756343 (0.00601854% change) large trace change predicted (0.0549512%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0004147628363877637 (0.0549456% change) + iteration 105: trace = 0.0004147628363877602 (0.0549456% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.00041473941894106 (0.00564614% change) + iteration 106: trace = 0.0004147394189410975 (0.00564614% change) large trace change predicted (0.0338928%) linmin: converged after 3 iterations. - iteration 107: trace = 0.000414598893949622 (0.0338885% change) + iteration 107: trace = 0.0004145988939496256 (0.0338885% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0004145923269926535 (0.00158394% change) + iteration 108: trace = 0.0004145923269926584 (0.00158394% change) large trace change predicted (0.0368808%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0004144394960417982 (0.0368697% change) + iteration 109: trace = 0.0004144394960417955 (0.0368697% change) linmin: converged after 3 iterations. - iteration 110: trace = 0.0004143662526703229 (0.0176744% change) + iteration 110: trace = 0.0004143662526703303 (0.0176744% change) linmin: converged after 3 iterations. - iteration 111: trace = 0.0004143003725873108 (0.0159003% change) + iteration 111: trace = 0.0004143003725873115 (0.0159003% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0004142972990297597 (0.00074187% change) + iteration 112: trace = 0.0004142972990297622 (0.00074187% change) large trace change predicted (0.0409684%) linmin: converged after 3 iterations. - iteration 113: trace = 0.000414127940130185 (0.0408869% change) + iteration 113: trace = 0.0004141279401301865 (0.0408869% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0004141257884175342 (0.000519578% change) + iteration 114: trace = 0.0004141257884175344 (0.000519578% change) large trace change predicted (0.00468265%) linmin: converged after 3 iterations. - iteration 115: trace = 0.0004141063987730488 (0.00468218% change) + iteration 115: trace = 0.0004141063987730476 (0.00468218% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0004141042374139382 (0.000521935% change) + iteration 116: trace = 0.0004141042374139381 (0.000521935% change) large trace change predicted (0.0181301%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0004140291493707971 (0.0181343% change) + iteration 117: trace = 0.000414029149370798 (0.0181343% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0004140277758762924 (0.000331739% change) + iteration 118: trace = 0.0004140277758762922 (0.000331739% change) large trace change predicted (0.00913413%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0004139899444001971 (0.00913784% change) + iteration 119: trace = 0.0004139899444001901 (0.00913784% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0004139873451098017 (0.000627865% change) + iteration 120: trace = 0.0004139873451097992 (0.000627865% change) large trace change predicted (0.00364927%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0004139722345276518 (0.00365008% change) + iteration 121: trace = 0.0004139722345276474 (0.00365008% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0004139689704135331 (0.000788489% change) + iteration 122: trace = 0.0004139689704135286 (0.000788489% change) large trace change predicted (0.00587122%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0004139446555861704 (0.00587376% change) + iteration 123: trace = 0.000413944655586168 (0.00587376% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0004139442371920818 (0.000101075% change) + iteration 124: trace = 0.000413944237192082 (0.000101075% change) large trace change predicted (0.000893311%) linmin: converged after 2 iterations. - iteration 125: trace = 0.0004139405390532763 (0.000893395% change) + iteration 125: trace = 0.0004139405390532732 (0.000893395% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0004139381541982404 (0.000576136% change) + iteration 126: trace = 0.0004139381541982378 (0.000576136% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0004139350539611409 (0.000748964% change) + iteration 127: trace = 0.0004139350539611391 (0.000748964% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0004139349273143466 (3.05958e-05% change) + iteration 128: trace = 0.0004139349273143458 (3.05958e-05% change) large trace change predicted (0.000511258%) linmin: converged after 2 iterations. - iteration 129: trace = 0.0004139328107957864 (0.000511318% change) + iteration 129: trace = 0.0004139328107957841 (0.000511318% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0004139318232555436 (0.000238575% change) + iteration 130: trace = 0.0004139318232555446 (0.000238575% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0004139304983430069 (0.00032008% change) + iteration 131: trace = 0.0004139304983430083 (0.00032008% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.000413930426336523 (1.73958e-05% change) + iteration 132: trace = 0.0004139304263365201 (1.73958e-05% change) large trace change predicted (0.000339426%) linmin: converged after 2 iterations. - iteration 133: trace = 0.000413929021229246 (0.000339456% change) + iteration 133: trace = 0.0004139290212292437 (0.000339456% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.000413928869425541 (3.66739e-05% change) + iteration 134: trace = 0.0004139288694255449 (3.66739e-05% change) large trace change predicted (0.000224736%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0004139279391458814 (0.000224744% change) + iteration 135: trace = 0.0004139279391458783 (0.000224744% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0004139270056164055 (0.00022553% change) + iteration 136: trace = 0.0004139270056164049 (0.00022553% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0004139264559420506 (0.000132795% change) + iteration 137: trace = 0.0004139264559420514 (0.000132795% change) linmin: converged after 2 iterations. - iteration 138: trace = 0.0004139264207779527 (8.49525e-06% change) + iteration 138: trace = 0.0004139264207779513 (8.49525e-06% change) large trace change predicted (7.61595e-05%) linmin: converged after 2 iterations. - iteration 139: trace = 0.0004139261055340373 (7.61594e-05% change) + iteration 139: trace = 0.0004139261055340439 (7.61594e-05% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 140: trace = 0.0004139258681095767 (5.73592e-05% change) + iteration 140: trace = 0.0004139258681095789 (5.73592e-05% change) linmin: converged after 2 iterations. - iteration 141: trace = 0.0004139258431681084 (6.02559e-06% change) + iteration 141: trace = 0.0004139258431681121 (6.02559e-06% change) large trace change predicted (7.23448e-05%) linmin: converged after 2 iterations. - iteration 142: trace = 0.0004139255437176683 (7.2344e-05% change) + iteration 142: trace = 0.0004139255437176716 (7.2344e-05% change) linmin: converged after 2 iterations. - iteration 143: trace = 0.0004139249894461562 (0.000133906% change) + iteration 143: trace = 0.0004139249894461593 (0.000133906% change) linmin: converged after 2 iterations. - iteration 144: trace = 0.0004139249792129146 (2.47225e-06% change) + iteration 144: trace = 0.0004139249792129126 (2.47225e-06% change) large trace change predicted (7.06562e-05%) linmin: converged after 2 iterations. - iteration 145: trace = 0.0004139246867594979 (7.06538e-05% change) + iteration 145: trace = 0.0004139246867595031 (7.06537e-05% change) linmin: converged after 2 iterations. - iteration 146: trace = 0.0004139245182543499 (4.07091e-05% change) + iteration 146: trace = 0.000413924518254658 (4.07091e-05% change) linmin: converged after 2 iterations. - iteration 147: trace = 0.0004139244454850215 (1.75803e-05% change) + iteration 147: trace = 0.0004139244454850266 (1.75804e-05% change) linmin: converged after 2 iterations. - iteration 148: trace = 0.0004139244240451057 (5.17967e-06% change) + iteration 148: trace = 0.0004139244240452606 (5.17963e-06% change) large trace change predicted (4.81328e-05%) linmin: converged after 2 iterations. - iteration 149: trace = 0.0004139242248159992 (4.81318e-05% change) + iteration 149: trace = 0.0004139242248160028 (4.81318e-05% change) linmin: converged after 2 iterations. - iteration 150: trace = 0.0004139240693342946 (3.75628e-05% change) + iteration 150: trace = 0.0004139240693342984 (3.75628e-05% change) linmin: converged after 2 iterations. - iteration 151: trace = 0.0004139239641619101 (2.54086e-05% change) + iteration 151: trace = 0.0004139239641619481 (2.54086e-05% change) linmin: converged after 2 iterations. - iteration 152: trace = 0.0004139239522114461 (2.88712e-06% change) - large trace change predicted (2.76653e-05%) + iteration 152: trace = 0.0004139239522114494 (2.88712e-06% change) + large trace change predicted (2.7665e-05%) linmin: converged after 2 iterations. - iteration 153: trace = 0.0004139238376982467 (2.76653e-05% change) + iteration 153: trace = 0.0004139238376993716 (2.7665e-05% change) linmin: converged after 2 iterations. - iteration 154: trace = 0.0004139237782389009 (1.43648e-05% change) + iteration 154: trace = 0.0004139237782389006 (1.43651e-05% change) linmin: converged after 2 iterations. - iteration 155: trace = 0.0004139236861952396 (2.22369e-05% change) + iteration 155: trace = 0.0004139236861952543 (2.22369e-05% change) linmin: converged after 2 iterations. - iteration 156: trace = 0.0004139236797092943 (1.56694e-06% change) + iteration 156: trace = 0.0004139236797092934 (1.56695e-06% change) large trace change predicted (1.2381e-05%) linmin: converged after 2 iterations. - iteration 157: trace = 0.0004139236284611274 (1.23811e-05% change) + iteration 157: trace = 0.0004139236284611265 (1.23811e-05% change) linmin: converged after 2 iterations. - iteration 158: trace = 0.0004139236190765908 (2.26721e-06% change) + iteration 158: trace = 0.0004139236190766696 (2.2672e-06% change) linmin: converged after 2 iterations. - iteration 159: trace = 0.0004139236165391871 (6.13013e-07% change) + iteration 159: trace = 0.0004139236165391864 (6.13032e-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: 11.359501123428345 -total elapsed time for run: 11.43301010131836 +elapsed time for k point: 0.6817684173583984 +total elapsed time for run: 0.6901240348815918 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -66901,7 +66893,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.07680416107177734 +elapsed time for initialization: 0.007864952087402344 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -67038,245 +67030,245 @@ iteration 58: trace = 0.00104513236917925 (1.91429% change) large trace change predicted (5.01463%) linmin: converged after 3 iterations. - iteration 59: trace = 0.0009893701135198292 (5.48166% change) + iteration 59: trace = 0.0009893701135198281 (5.48166% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0009134884190754299 (7.97555% change) + iteration 60: trace = 0.0009134884190754318 (7.97555% change) linmin: converged after 3 iterations. - iteration 61: trace = 0.0008747574426590694 (4.33173% change) + iteration 61: trace = 0.0008747574426590745 (4.33173% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.000858354469847563 (1.89289% change) + iteration 62: trace = 0.000858354469847565 (1.89289% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0008424113301520909 (1.87482% change) + iteration 63: trace = 0.0008424113301520901 (1.87482% change) linmin: converged after 3 iterations. - iteration 64: trace = 0.0008152380191264975 (3.27854% change) + iteration 64: trace = 0.0008152380191264982 (3.27854% change) linmin: converged after 3 iterations. - iteration 65: trace = 0.0007878477209784779 (3.4172% change) + iteration 65: trace = 0.0007878477209784786 (3.4172% change) linmin: converged after 4 iterations. - iteration 66: trace = 0.0007745627297707618 (1.70058% change) + iteration 66: trace = 0.0007745627297707628 (1.70058% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0007672194415439325 (0.952571% change) + iteration 67: trace = 0.0007672194415439306 (0.952571% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0007562123534745165 (1.44504% change) + iteration 68: trace = 0.0007562123534745159 (1.44504% change) large trace change predicted (3.45965%) linmin: converged after 3 iterations. - iteration 69: trace = 0.0007292232463818413 (3.63383% change) + iteration 69: trace = 0.0007292232463818434 (3.63383% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0007201718788796592 (1.24899% change) + iteration 70: trace = 0.000720171878879658 (1.24899% change) large trace change predicted (5.3862%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006820040470914168 (5.44409% change) + iteration 71: trace = 0.0006820040470914096 (5.44409% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006742704060955676 (1.14042% change) + iteration 72: trace = 0.0006742704060955606 (1.14042% change) large trace change predicted (28.309%) linmin: converged after 4 iterations. - iteration 73: trace = 0.0005003027005612641 (29.6223% change) + iteration 73: trace = 0.0005003027005619296 (29.6223% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0004903658384017742 (2.00609% change) + iteration 74: trace = 0.000490365838401777 (2.00609% change) large trace change predicted (6.19981%) linmin: converged after 4 iterations. - iteration 75: trace = 0.0004599272329149532 (6.40615% change) + iteration 75: trace = 0.0004599272329149868 (6.40615% change) linmin: converged after 3 iterations. - iteration 76: trace = 0.0004555356683804523 (0.959419% change) + iteration 76: trace = 0.0004555356683804556 (0.959419% change) linmin: converged after 3 iterations. - iteration 77: trace = 0.0004549395883227713 (0.130938% change) + iteration 77: trace = 0.00045493958832287 (0.130938% change) large trace change predicted (0.67778%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0004518602134421152 (0.679174% change) + iteration 78: trace = 0.0004518602134421153 (0.679174% change) linmin: converged after 3 iterations. - iteration 79: trace = 0.0004469389689295624 (1.09507% change) + iteration 79: trace = 0.0004469389689300242 (1.09507% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0004430305347444902 (0.87833% change) + iteration 80: trace = 0.0004430305347445143 (0.87833% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.000442607425356213 (0.0955491% change) + iteration 81: trace = 0.0004426074253562628 (0.0955491% change) large trace change predicted (1.38401%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0004365008052143807 (1.38928% change) + iteration 82: trace = 0.0004365008052143844 (1.38928% change) linmin: converged after 2 iterations. - iteration 83: trace = 0.0004357919435499626 (0.162528% change) + iteration 83: trace = 0.0004357919435503435 (0.162528% change) large trace change predicted (0.763752%) linmin: converged after 4 iterations. - iteration 84: trace = 0.0004324623297514571 (0.766967% change) + iteration 84: trace = 0.0004324623297514738 (0.766967% change) linmin: converged after 2 iterations. - iteration 85: trace = 0.0004322890730010333 (0.0400709% change) + iteration 85: trace = 0.000432289073001036 (0.0400709% change) large trace change predicted (1.24372%) linmin: converged after 4 iterations. - iteration 86: trace = 0.0004268775609671831 (1.25971% change) + iteration 86: trace = 0.0004268775609673482 (1.25971% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.000426488620218934 (0.0911545% change) + iteration 87: trace = 0.000426488620218929 (0.0911545% change) large trace change predicted (0.708716%) linmin: converged after 4 iterations. - iteration 88: trace = 0.0004234535788968159 (0.714176% change) + iteration 88: trace = 0.0004234535788968569 (0.714176% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0004232426024739935 (0.0498352% change) + iteration 89: trace = 0.0004232426024739949 (0.0498352% change) large trace change predicted (0.349643%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0004217579218232346 (0.351403% change) + iteration 90: trace = 0.0004217579218241389 (0.351403% change) linmin: converged after 4 iterations. - iteration 91: trace = 0.0004207658759738886 (0.235494% change) + iteration 91: trace = 0.0004207658759738874 (0.235494% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.000419643806578354 (0.267029% change) + iteration 92: trace = 0.0004196438065784965 (0.267029% change) linmin: converged after 4 iterations. - iteration 93: trace = 0.0004186306125287615 (0.241733% change) + iteration 93: trace = 0.0004186306125287541 (0.241733% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0004184953846838694 (0.0323076% change) + iteration 94: trace = 0.0004184953846839999 (0.0323076% change) large trace change predicted (0.125504%) linmin: converged after 4 iterations. - iteration 95: trace = 0.0004179692102346542 (0.125809% change) + iteration 95: trace = 0.0004179692102346515 (0.125809% change) linmin: converged after 4 iterations. - iteration 96: trace = 0.0004174146485233506 (0.132768% change) + iteration 96: trace = 0.0004174146485235401 (0.132768% change) linmin: converged after 4 iterations. - iteration 97: trace = 0.0004169210653863518 (0.118318% change) + iteration 97: trace = 0.0004169210653863607 (0.118318% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.000416895351652614 (0.00616772% change) + iteration 98: trace = 0.0004168953516526212 (0.00616772% change) large trace change predicted (0.194111%) linmin: converged after 4 iterations. - iteration 99: trace = 0.0004160835439875391 (0.194917% change) + iteration 99: trace = 0.0004160835439875339 (0.194917% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0004159547361826709 (0.030962% change) + iteration 100: trace = 0.0004159547361828121 (0.030962% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0004157198047668428 (0.056496% change) + iteration 101: trace = 0.0004157198047668405 (0.056496% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0004156861673653842 (0.00809169% change) + iteration 102: trace = 0.0004156861673654086 (0.00809169% change) large trace change predicted (0.161367%) linmin: converged after 3 iterations. - iteration 103: trace = 0.0004150157701166503 (0.161405% change) + iteration 103: trace = 0.0004150157701166531 (0.161405% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0004149907929756055 (0.00601854% change) + iteration 104: trace = 0.0004149907929756343 (0.00601854% change) large trace change predicted (0.0549512%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0004147628363877637 (0.0549456% change) + iteration 105: trace = 0.0004147628363877602 (0.0549456% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.00041473941894106 (0.00564614% change) + iteration 106: trace = 0.0004147394189410975 (0.00564614% change) large trace change predicted (0.0338928%) linmin: converged after 3 iterations. - iteration 107: trace = 0.000414598893949622 (0.0338885% change) + iteration 107: trace = 0.0004145988939496256 (0.0338885% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0004145923269926535 (0.00158394% change) + iteration 108: trace = 0.0004145923269926584 (0.00158394% change) large trace change predicted (0.0368808%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0004144394960417982 (0.0368697% change) + iteration 109: trace = 0.0004144394960417955 (0.0368697% change) linmin: converged after 3 iterations. - iteration 110: trace = 0.0004143662526703229 (0.0176744% change) + iteration 110: trace = 0.0004143662526703303 (0.0176744% change) linmin: converged after 3 iterations. - iteration 111: trace = 0.0004143003725873108 (0.0159003% change) + iteration 111: trace = 0.0004143003725873115 (0.0159003% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0004142972990297597 (0.00074187% change) + iteration 112: trace = 0.0004142972990297622 (0.00074187% change) large trace change predicted (0.0409684%) linmin: converged after 3 iterations. - iteration 113: trace = 0.000414127940130185 (0.0408869% change) + iteration 113: trace = 0.0004141279401301865 (0.0408869% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0004141257884175342 (0.000519578% change) + iteration 114: trace = 0.0004141257884175344 (0.000519578% change) large trace change predicted (0.00468265%) linmin: converged after 3 iterations. - iteration 115: trace = 0.0004141063987730488 (0.00468218% change) + iteration 115: trace = 0.0004141063987730476 (0.00468218% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0004141042374139382 (0.000521935% change) + iteration 116: trace = 0.0004141042374139381 (0.000521935% change) large trace change predicted (0.0181301%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0004140291493707971 (0.0181343% change) + iteration 117: trace = 0.000414029149370798 (0.0181343% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0004140277758762924 (0.000331739% change) + iteration 118: trace = 0.0004140277758762922 (0.000331739% change) large trace change predicted (0.00913413%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0004139899444001971 (0.00913784% change) + iteration 119: trace = 0.0004139899444001901 (0.00913784% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0004139873451098017 (0.000627865% change) + iteration 120: trace = 0.0004139873451097992 (0.000627865% change) large trace change predicted (0.00364927%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0004139722345276518 (0.00365008% change) + iteration 121: trace = 0.0004139722345276474 (0.00365008% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0004139689704135331 (0.000788489% change) + iteration 122: trace = 0.0004139689704135286 (0.000788489% change) large trace change predicted (0.00587122%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0004139446555861704 (0.00587376% change) + iteration 123: trace = 0.000413944655586168 (0.00587376% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0004139442371920818 (0.000101075% change) + iteration 124: trace = 0.000413944237192082 (0.000101075% change) large trace change predicted (0.000893311%) linmin: converged after 2 iterations. - iteration 125: trace = 0.0004139405390532763 (0.000893395% change) + iteration 125: trace = 0.0004139405390532732 (0.000893395% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0004139381541982404 (0.000576136% change) + iteration 126: trace = 0.0004139381541982378 (0.000576136% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0004139350539611409 (0.000748964% change) + iteration 127: trace = 0.0004139350539611391 (0.000748964% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0004139349273143466 (3.05958e-05% change) + iteration 128: trace = 0.0004139349273143458 (3.05958e-05% change) large trace change predicted (0.000511258%) linmin: converged after 2 iterations. - iteration 129: trace = 0.0004139328107957864 (0.000511318% change) + iteration 129: trace = 0.0004139328107957841 (0.000511318% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0004139318232555436 (0.000238575% change) + iteration 130: trace = 0.0004139318232555446 (0.000238575% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0004139304983430069 (0.00032008% change) + iteration 131: trace = 0.0004139304983430083 (0.00032008% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.000413930426336523 (1.73958e-05% change) + iteration 132: trace = 0.0004139304263365201 (1.73958e-05% change) large trace change predicted (0.000339426%) linmin: converged after 2 iterations. - iteration 133: trace = 0.000413929021229246 (0.000339456% change) + iteration 133: trace = 0.0004139290212292437 (0.000339456% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.000413928869425541 (3.66739e-05% change) + iteration 134: trace = 0.0004139288694255449 (3.66739e-05% change) large trace change predicted (0.000224736%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0004139279391458814 (0.000224744% change) + iteration 135: trace = 0.0004139279391458783 (0.000224744% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0004139270056164055 (0.00022553% change) + iteration 136: trace = 0.0004139270056164049 (0.00022553% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0004139264559420506 (0.000132795% change) + iteration 137: trace = 0.0004139264559420514 (0.000132795% change) linmin: converged after 2 iterations. - iteration 138: trace = 0.0004139264207779527 (8.49525e-06% change) + iteration 138: trace = 0.0004139264207779513 (8.49525e-06% change) large trace change predicted (7.61595e-05%) linmin: converged after 2 iterations. - iteration 139: trace = 0.0004139261055340373 (7.61594e-05% change) + iteration 139: trace = 0.0004139261055340439 (7.61594e-05% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 140: trace = 0.0004139258681095767 (5.73592e-05% change) + iteration 140: trace = 0.0004139258681095789 (5.73592e-05% change) linmin: converged after 2 iterations. - iteration 141: trace = 0.0004139258431681084 (6.02559e-06% change) + iteration 141: trace = 0.0004139258431681121 (6.02559e-06% change) large trace change predicted (7.23448e-05%) linmin: converged after 2 iterations. - iteration 142: trace = 0.0004139255437176683 (7.2344e-05% change) + iteration 142: trace = 0.0004139255437176716 (7.2344e-05% change) linmin: converged after 2 iterations. - iteration 143: trace = 0.0004139249894461562 (0.000133906% change) + iteration 143: trace = 0.0004139249894461593 (0.000133906% change) linmin: converged after 2 iterations. - iteration 144: trace = 0.0004139249792129146 (2.47225e-06% change) + iteration 144: trace = 0.0004139249792129126 (2.47225e-06% change) large trace change predicted (7.06562e-05%) linmin: converged after 2 iterations. - iteration 145: trace = 0.0004139246867594979 (7.06538e-05% change) + iteration 145: trace = 0.0004139246867595031 (7.06537e-05% change) linmin: converged after 2 iterations. - iteration 146: trace = 0.0004139245182543499 (4.07091e-05% change) + iteration 146: trace = 0.000413924518254658 (4.07091e-05% change) linmin: converged after 2 iterations. - iteration 147: trace = 0.0004139244454850215 (1.75803e-05% change) + iteration 147: trace = 0.0004139244454850266 (1.75804e-05% change) linmin: converged after 2 iterations. - iteration 148: trace = 0.0004139244240451057 (5.17967e-06% change) + iteration 148: trace = 0.0004139244240452606 (5.17963e-06% change) large trace change predicted (4.81328e-05%) linmin: converged after 2 iterations. - iteration 149: trace = 0.0004139242248159992 (4.81318e-05% change) + iteration 149: trace = 0.0004139242248160028 (4.81318e-05% change) linmin: converged after 2 iterations. - iteration 150: trace = 0.0004139240693342946 (3.75628e-05% change) + iteration 150: trace = 0.0004139240693342984 (3.75628e-05% change) linmin: converged after 2 iterations. - iteration 151: trace = 0.0004139239641619101 (2.54086e-05% change) + iteration 151: trace = 0.0004139239641619481 (2.54086e-05% change) linmin: converged after 2 iterations. - iteration 152: trace = 0.0004139239522114461 (2.88712e-06% change) - large trace change predicted (2.76653e-05%) + iteration 152: trace = 0.0004139239522114494 (2.88712e-06% change) + large trace change predicted (2.7665e-05%) linmin: converged after 2 iterations. - iteration 153: trace = 0.0004139238376982467 (2.76653e-05% change) + iteration 153: trace = 0.0004139238376993716 (2.7665e-05% change) linmin: converged after 2 iterations. - iteration 154: trace = 0.0004139237782389009 (1.43648e-05% change) + iteration 154: trace = 0.0004139237782389006 (1.43651e-05% change) linmin: converged after 2 iterations. - iteration 155: trace = 0.0004139236861952396 (2.22369e-05% change) + iteration 155: trace = 0.0004139236861952543 (2.22369e-05% change) linmin: converged after 2 iterations. - iteration 156: trace = 0.0004139236797092943 (1.56694e-06% change) + iteration 156: trace = 0.0004139236797092934 (1.56695e-06% change) large trace change predicted (1.2381e-05%) linmin: converged after 2 iterations. - iteration 157: trace = 0.0004139236284611274 (1.23811e-05% change) + iteration 157: trace = 0.0004139236284611265 (1.23811e-05% change) linmin: converged after 2 iterations. - iteration 158: trace = 0.0004139236190765908 (2.26721e-06% change) + iteration 158: trace = 0.0004139236190766696 (2.2672e-06% change) linmin: converged after 2 iterations. - iteration 159: trace = 0.0004139236165391871 (6.13013e-07% change) + iteration 159: trace = 0.0004139236165391864 (6.13032e-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: 10.419866800308228 -total elapsed time for run: 10.496838331222534 +elapsed time for k point: 0.6801152229309082 +total elapsed time for run: 0.6880145072937012 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -67356,7 +67348,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.05336475372314453 +elapsed time for initialization: 0.008070945739746094 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -67801,8 +67793,8 @@ 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: 11.610570430755615 -total elapsed time for run: 11.664153575897217 +elapsed time for k point: 0.7987971305847168 +total elapsed time for run: 0.8069024085998535 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -67882,7 +67874,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.10109996795654297 +elapsed time for initialization: 0.00800633430480957 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -68215,8 +68207,8 @@ 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: 10.223910570144653 -total elapsed time for run: 10.325159788131714 +elapsed time for k point: 0.6167988777160645 +total elapsed time for run: 0.6248388290405273 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -68296,309 +68288,309 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.10181403160095215 +elapsed time for initialization: 0.007992267608642578 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 = 0.01396244070952001 (199.998% change) + iteration 1: trace = 0.01396244070952 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327734802514242 (5.03009% change) + iteration 2: trace = 0.01327734802514248 (5.03009% change) linmin: converged after 6 iterations. - iteration 3: trace = 0.01312938938238878 (1.12061% change) + iteration 3: trace = 0.0131293893823858 (1.12061% change) near maximum in trace linmin: converged after 7 iterations. - iteration 4: trace = 0.01143971570304361 (13.7545% change) + iteration 4: trace = 0.01143971570355348 (13.7545% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.0105661862593834 (7.93905% change) + iteration 5: trace = 0.01056618625955219 (7.93905% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01008942352517646 (4.6163% change) + iteration 6: trace = 0.01008942352510294 (4.6163% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009853432414314828 (2.36667% change) + iteration 7: trace = 0.009853432413979776 (2.36667% change) linmin: converged after 9 iterations. - iteration 8: trace = 0.00879644737201061 (11.335% change) + iteration 8: trace = 0.008796447371257093 (11.335% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008458573892327015 (3.91623% change) + iteration 9: trace = 0.008458573891971312 (3.91623% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008228863765741978 (2.75309% change) + iteration 10: trace = 0.008228863764865695 (2.75309% change) large trace change predicted (6.26136%) linmin: converged after 8 iterations. - iteration 11: trace = 0.006959104853007302 (16.7206% change) + iteration 11: trace = 0.006959104851833582 (16.7206% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006731675903006996 (3.32237% change) + iteration 12: trace = 0.006731675902091234 (3.32237% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006525014650750336 (3.11784% change) + iteration 13: trace = 0.006525014650039604 (3.11784% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005693152944302004 (13.6168% change) + iteration 14: trace = 0.005693152944034019 (13.6168% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005504795126336618 (3.36415% change) + iteration 15: trace = 0.005504795126198728 (3.36415% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005182224286438158 (6.03668% change) + iteration 16: trace = 0.005182224286211165 (6.03668% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.0044105513144986 (16.0886% change) + iteration 17: trace = 0.004410551313957203 (16.0886% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004283910858601568 (2.91313% change) + iteration 18: trace = 0.004283910857964777 (2.91313% change) linmin: converged after 4 iterations. - iteration 19: trace = 0.004224603984099812 (1.39406% change) + iteration 19: trace = 0.004224603983516382 (1.39406% change) large trace change predicted (9.32565%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003556460288349742 (17.1736% change) + iteration 20: trace = 0.003556460288217489 (17.1736% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003124334182308876 (12.9364% change) + iteration 21: trace = 0.003124334182198492 (12.9364% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003069228500307204 (1.77945% change) + iteration 22: trace = 0.003069228500164921 (1.77945% change) large trace change predicted (3.71325%) linmin: converged after 5 iterations. - iteration 23: trace = 0.002934336283155909 (4.49374% change) + iteration 23: trace = 0.002934336282977529 (4.49374% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002642331733349835 (10.4724% change) + iteration 24: trace = 0.002642331733109301 (10.4724% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002571579567560927 (2.71398% change) + iteration 25: trace = 0.002571579567296367 (2.71398% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002533478245051361 (1.49269% change) + iteration 26: trace = 0.002533478244822608 (1.49269% change) large trace change predicted (7.65005%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002278678035451331 (10.5899% change) + iteration 27: trace = 0.002278678035550776 (10.5899% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.001883039953371402 (19.0132% change) + iteration 28: trace = 0.001883039953470738 (19.0132% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001791571188527097 (4.97842% change) + iteration 29: trace = 0.001791571188514256 (4.97842% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001767270133760926 (1.36567% change) + iteration 30: trace = 0.001767270133717624 (1.36567% change) large trace change predicted (3.86857%) linmin: converged after 4 iterations. - iteration 31: trace = 0.00169217116213239 (4.34168% change) + iteration 31: trace = 0.001692171162079923 (4.34168% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001555831949242743 (8.39526% change) + iteration 32: trace = 0.001555831949295193 (8.39526% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001511411252227819 (2.89646% change) + iteration 33: trace = 0.001511411252322982 (2.89646% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001486905418488265 (1.63464% change) + iteration 34: trace = 0.001486905418586345 (1.63464% change) large trace change predicted (5.92327%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001387435430266622 (6.92124% change) + iteration 35: trace = 0.001387435430383476 (6.92124% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001194026458912932 (14.9845% change) + iteration 36: trace = 0.001194026459233489 (14.9845% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001122562342795258 (6.16977% change) + iteration 37: trace = 0.001122562343185326 (6.16977% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001099956477072608 (2.03426% change) + iteration 38: trace = 0.001099956477416706 (2.03426% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.00105918224033337 (3.7769% change) + iteration 39: trace = 0.001059182240507967 (3.7769% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.0009866837678476393 (7.08731% change) + iteration 40: trace = 0.0009866837678978412 (7.08731% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.0009558629207720003 (3.17324% change) + iteration 41: trace = 0.0009558629208429826 (3.17324% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.0009452267883513073 (1.11895% change) + iteration 42: trace = 0.0009452267884322843 (1.11895% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.0009243211031386557 (2.23644% change) + iteration 43: trace = 0.0009243211032308202 (2.23644% change) large trace change predicted (6.26126%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0008615593030195791 (7.02867% change) + iteration 44: trace = 0.0008615593031014585 (7.02867% change) linmin: converged after 3 iterations. - iteration 45: trace = 0.0008134176826142257 (5.74833% change) + iteration 45: trace = 0.0008134176826396069 (5.74833% change) linmin: converged after 4 iterations. - iteration 46: trace = 0.0007986283255294427 (1.83486% change) + iteration 46: trace = 0.0007986283255416237 (1.83486% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0007852627945361737 (1.68768% change) + iteration 47: trace = 0.0007852627945719087 (1.68768% change) large trace change predicted (4.77797%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0007461125162184888 (5.11309% change) + iteration 48: trace = 0.0007461125163351396 (5.11309% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0006970945356581758 (6.79292% change) + iteration 49: trace = 0.0006970945357448248 (6.79292% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.000680892618314573 (2.35153% change) + iteration 50: trace = 0.0006808926183553205 (2.35153% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0006752932687554085 (0.82575% change) + iteration 51: trace = 0.0006752932687859413 (0.82575% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0006660950936085674 (1.37144% change) + iteration 52: trace = 0.0006660950936463082 (1.37144% change) large trace change predicted (3.11166%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0006448656202478612 (3.23877% change) + iteration 53: trace = 0.0006448656203004086 (3.23877% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0006304610544060703 (2.25896% change) + iteration 54: trace = 0.0006304610544456774 (2.25896% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0006258397561453801 (0.735699% change) + iteration 55: trace = 0.0006258397561783084 (0.735699% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0006213724158296615 (0.716372% change) + iteration 56: trace = 0.0006213724158638193 (0.716372% change) large trace change predicted (2.22111%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0006073554438713578 (2.28154% change) + iteration 57: trace = 0.0006073554439271515 (2.28154% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0005849991897674963 (3.74993% change) + iteration 58: trace = 0.000584999189852645 (3.74993% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0005750384420439861 (1.71731% change) + iteration 59: trace = 0.0005750384421320456 (1.71731% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0005705355312084113 (0.786141% change) + iteration 60: trace = 0.0005705355312929826 (0.786141% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.000562775909447368 (1.36937% change) + iteration 61: trace = 0.0005627759095208225 (1.36937% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0005488357744973057 (2.50809% change) + iteration 62: trace = 0.0005488357745383402 (2.50809% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0005415218645897253 (1.34156% change) + iteration 63: trace = 0.0005415218646077653 (1.34156% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0005394069954582029 (0.391306% change) + iteration 64: trace = 0.0005394069954724528 (0.391306% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0005374974140522867 (0.354643% change) + iteration 65: trace = 0.0005374974140712973 (0.354643% change) large trace change predicted (1.05234%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0005318034220926464 (1.06499% change) + iteration 66: trace = 0.0005318034221285828 (1.06499% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0005225513688305628 (1.75502% change) + iteration 67: trace = 0.0005225513688545946 (1.75502% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0005182232127259536 (0.831718% change) + iteration 68: trace = 0.0005182232127305461 (0.831718% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0005162072680176623 (0.389769% change) + iteration 69: trace = 0.0005162072680208836 (0.389769% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0005155092907289642 (0.135304% change) + iteration 70: trace = 0.0005155092907333682 (0.135304% change) large trace change predicted (0.688124%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0005119637368328733 (0.69015% change) + iteration 71: trace = 0.0005119637368370328 (0.69015% change) linmin: converged after 2 iterations. - iteration 72: trace = 0.0005116082162739982 (0.0694666% change) + iteration 72: trace = 0.000511608216276014 (0.0694666% change) large trace change predicted (2.65047%) linmin: converged after 3 iterations. - iteration 73: trace = 0.0004980720955543454 (2.68127% change) + iteration 73: trace = 0.0004980720955581589 (2.68127% change) linmin: converged after 2 iterations. - iteration 74: trace = 0.0004962593830382443 (0.364609% change) + iteration 74: trace = 0.0004962593830389853 (0.364609% change) large trace change predicted (4.18178%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0004755685305139867 (4.25813% change) + iteration 75: trace = 0.0004755685305169946 (4.25813% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0004613074630933708 (3.04439% change) + iteration 76: trace = 0.0004613074630958849 (3.04439% change) linmin: converged after 3 iterations. - iteration 77: trace = 0.0004610867968600356 (0.0478464% change) + iteration 77: trace = 0.0004610867968616982 (0.0478464% change) large trace change predicted (0.213803%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0004601018611141185 (0.21384% change) + iteration 78: trace = 0.0004601018611165299 (0.21384% change) large trace change predicted (1.00026%) linmin: converged after 3 iterations. - iteration 79: trace = 0.000455517535446558 (1.00136% change) + iteration 79: trace = 0.0004555175354524354 (1.00136% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0004514547054348013 (0.895911% change) + iteration 80: trace = 0.0004514547054383692 (0.895911% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0004512636246026654 (0.0423345% change) + iteration 81: trace = 0.0004512636246070159 (0.0423345% change) large trace change predicted (0.206391%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0004503349945079216 (0.205996% change) + iteration 82: trace = 0.0004503349945087943 (0.205996% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0004501374789161126 (0.0438693% change) + iteration 83: trace = 0.0004501374789180884 (0.0438693% change) large trace change predicted (0.562754%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0004476360710489421 (0.557247% change) + iteration 84: trace = 0.0004476360710491528 (0.557247% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0004475864327809164 (0.0110896% change) + iteration 85: trace = 0.0004475864327812387 (0.0110896% change) large trace change predicted (0.12546%) linmin: converged after 3 iterations. - iteration 86: trace = 0.0004470257239679656 (0.125352% change) + iteration 86: trace = 0.0004470257239678319 (0.125352% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.000446982566757198 (0.00965477% change) + iteration 87: trace = 0.0004469825667574598 (0.00965477% change) large trace change predicted (0.115451%) linmin: converged after 2 iterations. - iteration 88: trace = 0.0004464661248476459 (0.115606% change) + iteration 88: trace = 0.0004464661248477418 (0.115606% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0004464504551904783 (0.00350977% change) + iteration 89: trace = 0.0004464504551906056 (0.00350977% change) large trace change predicted (0.177837%) linmin: converged after 4 iterations. - iteration 90: trace = 0.000445653874635074 (0.178585% change) + iteration 90: trace = 0.0004456538746356611 (0.178585% change) linmin: converged after 2 iterations. - iteration 91: trace = 0.0004456257171310337 (0.00631844% change) + iteration 91: trace = 0.0004456257171318294 (0.00631844% change) large trace change predicted (0.074741%) linmin: converged after 4 iterations. - iteration 92: trace = 0.0004452924589946991 (0.0748123% change) + iteration 92: trace = 0.0004452924589956872 (0.0748123% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0004452687856051591 (0.00531651% change) + iteration 93: trace = 0.0004452687856061341 (0.00531651% change) large trace change predicted (0.113007%) linmin: converged after 3 iterations. - iteration 94: trace = 0.0004447657260541854 (0.113043% change) + iteration 94: trace = 0.0004447657260542244 (0.113043% change) linmin: converged after 2 iterations. - iteration 95: trace = 0.0004447267673626513 (0.00875976% change) + iteration 95: trace = 0.0004447267673611256 (0.00875976% change) large trace change predicted (0.105917%) linmin: converged after 2 iterations. - iteration 96: trace = 0.0004442556986459031 (0.105979% change) + iteration 96: trace = 0.0004442556986457235 (0.105979% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0004442455806050875 (0.00227755% change) + iteration 97: trace = 0.0004442455806051777 (0.00227755% change) large trace change predicted (0.0817138%) linmin: converged after 3 iterations. - iteration 98: trace = 0.0004438810888302759 (0.082081% change) + iteration 98: trace = 0.0004438810888303385 (0.082081% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.0004438500905870567 (0.0069837% change) + iteration 99: trace = 0.0004438500905857432 (0.0069837% change) large trace change predicted (0.0240443%) linmin: converged after 2 iterations. - iteration 100: trace = 0.000443743225500739 (0.0240797% change) + iteration 100: trace = 0.0004437432255006679 (0.0240797% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0004437391651983485 (0.000915016% change) + iteration 101: trace = 0.0004437391651983482 (0.000915016% change) large trace change predicted (0.0185711%) linmin: converged after 2 iterations. - iteration 102: trace = 0.0004436567046655403 (0.0185848% change) + iteration 102: trace = 0.000443656704665559 (0.0185848% change) linmin: converged after 2 iterations. - iteration 103: trace = 0.0004436180975635375 (0.0087024% change) + iteration 103: trace = 0.0004436180975620899 (0.0087024% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.000443596595424942 (0.00484711% change) + iteration 104: trace = 0.000443596595424909 (0.00484711% change) linmin: converged after 2 iterations. - iteration 105: trace = 0.0004435901010888418 (0.00146403% change) + iteration 105: trace = 0.0004435901010882656 (0.00146403% change) large trace change predicted (0.0143213%) linmin: converged after 3 iterations. - iteration 106: trace = 0.000443526612158538 (0.0143135% change) + iteration 106: trace = 0.0004435266121585284 (0.0143135% change) linmin: converged after 3 iterations. - iteration 107: trace = 0.0004434983515584871 (0.006372% change) + iteration 107: trace = 0.0004434983515570951 (0.006372% change) linmin: converged after 3 iterations. - iteration 108: trace = 0.00044347610051672 (0.00501729% change) + iteration 108: trace = 0.0004434761005167245 (0.00501729% change) linmin: converged after 2 iterations. - iteration 109: trace = 0.0004434714731017632 (0.00104345% change) + iteration 109: trace = 0.0004434714731012338 (0.00104345% change) large trace change predicted (0.00742987%) linmin: converged after 2 iterations. - iteration 110: trace = 0.0004434385151230384 (0.00743209% change) + iteration 110: trace = 0.0004434385151230344 (0.00743209% change) linmin: converged after 2 iterations. - iteration 111: trace = 0.0004434252055768146 (0.00300149% change) + iteration 111: trace = 0.0004434252055763201 (0.00300149% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0004434206868132168 (0.00101906% change) + iteration 112: trace = 0.0004434206868132256 (0.00101906% change) linmin: converged after 2 iterations. - iteration 113: trace = 0.0004434136924359412 (0.00157738% change) + iteration 113: trace = 0.0004434136924350159 (0.00157738% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0004434078981872004 (0.00130675% change) + iteration 114: trace = 0.0004434078981872072 (0.00130674% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0004434060803082016 (0.00040998% change) + iteration 115: trace = 0.0004434060803079899 (0.00040998% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0004434035864054641 (0.000562444% change) + iteration 116: trace = 0.0004434035864054671 (0.000562444% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0004433997721779338 (0.000860219% change) + iteration 117: trace = 0.0004433997721778282 (0.000860219% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0004433993922834479 (8.56777e-05% change) + iteration 118: trace = 0.0004433993922834515 (8.56777e-05% change) large trace change predicted (0.000765319%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0004433959989794154 (0.000765296% change) + iteration 119: trace = 0.0004433959989790834 (0.000765296% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0004433937107530648 (0.00051607% change) + iteration 120: trace = 0.0004433937107530678 (0.00051607% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0004433925552247438 (0.00026061% change) + iteration 121: trace = 0.0004433925552247387 (0.00026061% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0004433924380077825 (2.64364e-05% change) + iteration 122: trace = 0.0004433924380077601 (2.64364e-05% change) large trace change predicted (0.000654702%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0004433895351568387 (0.000654693% change) + iteration 123: trace = 0.0004433895351566106 (0.000654693% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0004433889271465965 (0.000137128% change) + iteration 124: trace = 0.0004433889271465956 (0.000137128% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0004433880632293187 (0.000194844% change) + iteration 125: trace = 0.0004433880632293131 (0.000194844% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.000443388031228047 (7.21744e-06% change) + iteration 126: trace = 0.0004433880312280502 (7.21744e-06% change) large trace change predicted (9.11993e-05%) linmin: converged after 2 iterations. - iteration 127: trace = 0.0004433876268651143 (9.11985e-05% change) + iteration 127: trace = 0.0004433876268650312 (9.11985e-05% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0004433874490725925 (4.00987e-05% change) + iteration 128: trace = 0.0004433874490725963 (4.00987e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0004433873033573263 (3.28641e-05% change) + iteration 129: trace = 0.0004433873033573288 (3.28641e-05% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0004433872992476704 (9.26877e-07% change) + iteration 130: trace = 0.0004433872992476687 (9.26878e-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: 9.169552087783813 -total elapsed time for run: 9.271536350250244 +elapsed time for k point: 0.5562703609466553 +total elapsed time for run: 0.5642948150634766 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -68678,7 +68670,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.14001798629760742 +elapsed time for initialization: 0.007958650588989258 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -68688,333 +68680,333 @@ linmin: converged after 7 iterations. iteration 2: trace = 0.01327582341516153 (5.0468% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313921802708362 (1.0343% change) + iteration 3: trace = 0.01313921802708361 (1.0343% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01142281205553351 (13.9761% change) + iteration 4: trace = 0.01142281205553266 (13.9761% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01058525607493297 (7.61135% change) + iteration 5: trace = 0.01058525607493082 (7.61135% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.0101589837044347 (4.10979% change) + iteration 6: trace = 0.01015898370443547 (4.10979% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009918237309329864 (2.3982% change) + iteration 7: trace = 0.009918237309330053 (2.3982% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.00892797107728269 (10.5089% change) + iteration 8: trace = 0.008927971077283768 (10.5089% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008614717280223476 (3.57133% change) + iteration 9: trace = 0.008614717280225186 (3.57133% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.008466233313485243 (1.73859% change) + iteration 10: trace = 0.008466233313486501 (1.73859% change) large trace change predicted (5.78164%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007282511329325394 (15.0326% change) + iteration 11: trace = 0.007282511329332547 (15.0326% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.007044999189471032 (3.31547% change) + iteration 12: trace = 0.007044999189450767 (3.31547% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006874592947715286 (2.44844% change) + iteration 13: trace = 0.006874592947690497 (2.44844% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.006133148163368856 (11.4001% change) + iteration 14: trace = 0.006133148163447735 (11.4001% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005961549769357523 (2.83758% change) + iteration 15: trace = 0.005961549769472903 (2.83758% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005645565245526819 (5.44467% change) + iteration 16: trace = 0.005645565245604592 (5.44467% change) linmin: converged after 5 iterations. - iteration 17: trace = 0.004830936611883179 (15.5515% change) + iteration 17: trace = 0.004830936611878811 (15.5515% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004686994044926179 (3.02466% change) + iteration 18: trace = 0.004686994044893297 (3.02466% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004633898350181182 (1.13928% change) + iteration 19: trace = 0.004633898350157841 (1.13928% change) large trace change predicted (8.32154%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003985702634698927 (15.04% change) + iteration 20: trace = 0.003985702634746582 (15.04% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003535474708241069 (11.9723% change) + iteration 21: trace = 0.003535474708253777 (11.9723% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003476369469699929 (1.68587% change) + iteration 22: trace = 0.003476369469704832 (1.68587% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.00333818592248314 (4.05554% change) + iteration 23: trace = 0.003338185922505572 (4.05554% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.003040239886137003 (9.34231% change) + iteration 24: trace = 0.003040239886136103 (9.34231% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002968314177935729 (2.39411% change) + iteration 25: trace = 0.002968314177918705 (2.39411% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002929179324696153 (1.32717% change) + iteration 26: trace = 0.002929179324685609 (1.32717% change) large trace change predicted (6.73473%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002665163221220175 (9.43868% change) + iteration 27: trace = 0.002665163221273504 (9.43868% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002263716107325872 (16.2896% change) + iteration 28: trace = 0.002263716107366163 (16.2896% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.00216893450910269 (4.27652% change) + iteration 29: trace = 0.002168934509122882 (4.27652% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.002140776398946851 (1.30673% change) + iteration 30: trace = 0.002140776398965061 (1.30673% change) large trace change predicted (3.62381%) linmin: converged after 4 iterations. - iteration 31: trace = 0.002054832936078479 (4.09683% change) + iteration 31: trace = 0.002054832936099284 (4.09683% change) linmin: converged after 4 iterations. - iteration 32: trace = 0.001928675147038835 (6.334% change) + iteration 32: trace = 0.001928675147047012 (6.334% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001891060683027584 (1.96948% change) + iteration 33: trace = 0.001891060683030569 (1.96948% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001863419993304216 (1.47241% change) + iteration 34: trace = 0.001863419993311022 (1.47241% change) large trace change predicted (5.5606%) linmin: converged after 5 iterations. - iteration 35: trace = 0.001742904242518234 (6.68358% change) + iteration 35: trace = 0.001742904242548188 (6.68358% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001553603641478992 (11.4849% change) + iteration 36: trace = 0.001553603641508177 (11.4849% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001490518358322988 (4.14473% change) + iteration 37: trace = 0.001490518358344507 (4.14473% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001465056863302722 (1.72295% change) + iteration 38: trace = 0.001465056863323182 (1.72295% change) large trace change predicted (3.54511%) linmin: converged after 4 iterations. - iteration 39: trace = 0.001409511515969067 (3.8646% change) + iteration 39: trace = 0.001409511515989721 (3.8646% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001324643606815046 (6.20798% change) + iteration 40: trace = 0.001324643606828225 (6.20798% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001293109867277146 (2.40922% change) + iteration 41: trace = 0.001293109867285795 (2.40922% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001281892836851446 (0.871225% change) + iteration 42: trace = 0.001281892836859725 (0.871225% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001258915302635903 (1.80868% change) + iteration 43: trace = 0.001258915302646228 (1.80868% change) large trace change predicted (4.91517%) linmin: converged after 4 iterations. - iteration 44: trace = 0.001191045275692942 (5.5405% change) + iteration 44: trace = 0.001191045275704825 (5.5405% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.001138499727044202 (4.51123% change) + iteration 45: trace = 0.001138499727051532 (4.51123% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.001122170058270399 (1.44468% change) + iteration 46: trace = 0.00112217005827625 (1.44468% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.001108595699023488 (1.21701% change) + iteration 47: trace = 0.00110859569902975 (1.21701% change) large trace change predicted (3.33729%) linmin: converged after 3 iterations. - iteration 48: trace = 0.00106990137210023 (3.55239% change) + iteration 48: trace = 0.001069901372108893 (3.55239% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.001014621259077012 (5.30386% change) + iteration 49: trace = 0.001014621259085611 (5.30386% change) linmin: converged after 3 iterations. - iteration 50: trace = 0.0009931819911279671 (2.13559% change) + iteration 50: trace = 0.0009931819911355253 (2.13559% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0009855932451830235 (0.767014% change) + iteration 51: trace = 0.0009855932451903935 (0.767014% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.000974719876304833 (1.10935% change) + iteration 52: trace = 0.0009747198763121587 (1.10935% change) large trace change predicted (2.27865%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0009518762290181694 (2.3714% change) + iteration 53: trace = 0.0009518762290240061 (2.3714% change) linmin: converged after 3 iterations. - iteration 54: trace = 0.0009362068768610649 (1.65982% change) + iteration 54: trace = 0.0009362068768647573 (1.65982% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0009309620733688387 (0.561792% change) + iteration 55: trace = 0.000930962073371916 (0.561792% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0009261399277447124 (0.519319% change) + iteration 56: trace = 0.0009261399277477792 (0.519319% change) large trace change predicted (1.55474%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0009114740520546793 (1.59619% change) + iteration 57: trace = 0.0009114740520585527 (1.59619% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0008851577234215649 (2.92952% change) + iteration 58: trace = 0.0008851577234266234 (2.92952% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.000871693071461078 (1.53282% change) + iteration 59: trace = 0.000871693071466451 (1.53282% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0008661342145254756 (0.639748% change) + iteration 60: trace = 0.0008661342145308695 (0.639748% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0008582710079949929 (0.911991% change) + iteration 61: trace = 0.0008582710080001816 (0.911991% change) linmin: converged after 3 iterations. - iteration 62: trace = 0.00084222830201513 (1.88682% change) + iteration 62: trace = 0.0008422283020192667 (1.88682% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0008310961553877375 (1.33054% change) + iteration 63: trace = 0.0008310961553908193 (1.33054% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0008278256094743229 (0.394298% change) + iteration 64: trace = 0.0008278256094771208 (0.394298% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0008259581513410663 (0.225841% change) + iteration 65: trace = 0.0008259581513437934 (0.225841% change) large trace change predicted (0.54409%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0008214375661512261 (0.548816% change) + iteration 66: trace = 0.0008214375661539716 (0.548816% change) large trace change predicted (1.31796%) linmin: converged after 4 iterations. - iteration 67: trace = 0.0008104570891759209 (1.34573% change) + iteration 67: trace = 0.0008104570891788135 (1.34573% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0008022185029139933 (1.02173% change) + iteration 68: trace = 0.0008022185029169372 (1.02173% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0007990641591545313 (0.393977% change) + iteration 69: trace = 0.0007990641591574285 (0.393977% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.000798267427250896 (0.0997579% change) + iteration 70: trace = 0.0007982674272537656 (0.0997579% change) large trace change predicted (0.511106%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0007941909653984683 (0.511971% change) + iteration 71: trace = 0.000794190965401303 (0.511971% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0007934194265270598 (0.097195% change) + iteration 72: trace = 0.0007934194265299957 (0.097195% change) large trace change predicted (2.05123%) linmin: converged after 3 iterations. - iteration 73: trace = 0.0007771906069316093 (2.06656% change) + iteration 73: trace = 0.0007771906069306927 (2.06656% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0007749505868597712 (0.288636% change) + iteration 74: trace = 0.0007749505868584082 (0.288636% change) large trace change predicted (3.32417%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0007492994743128429 (3.36574% change) + iteration 75: trace = 0.0007492994743112499 (3.36574% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0007303048045879829 (2.56753% change) + iteration 76: trace = 0.0007303048045869264 (2.56753% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0007296260899938505 (0.092979% change) + iteration 77: trace = 0.0007296260899939187 (0.092979% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.0007286441023556302 (0.134678% change) + iteration 78: trace = 0.000728644102354961 (0.134678% change) large trace change predicted (0.558198%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0007245873406325023 (0.558309% change) + iteration 79: trace = 0.0007245873406317841 (0.558309% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0007180771875012872 (0.902518% change) + iteration 80: trace = 0.000718077187500906 (0.902518% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0007177753846878525 (0.0420381% change) + iteration 81: trace = 0.0007177753846879655 (0.0420381% change) large trace change predicted (0.226857%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0007161515296069531 (0.226491% change) + iteration 82: trace = 0.0007161515296068739 (0.226491% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0007160330404420501 (0.0165466% change) + iteration 83: trace = 0.0007160330404422598 (0.0165466% change) large trace change predicted (0.465216%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0007127367071705165 (0.461423% change) + iteration 84: trace = 0.0007127367071703376 (0.461423% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0007126620769586315 (0.0104715% change) + iteration 85: trace = 0.000712662076958642 (0.0104715% change) large trace change predicted (0.165499%) linmin: converged after 3 iterations. - iteration 86: trace = 0.0007114852716353512 (0.165265% change) + iteration 86: trace = 0.0007114852716358145 (0.165265% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.0007114282832188135 (0.0080101% change) + iteration 87: trace = 0.0007114282832196567 (0.0080101% change) large trace change predicted (0.095004%) linmin: converged after 2 iterations. - iteration 88: trace = 0.0007107523356494787 (0.0950579% change) + iteration 88: trace = 0.000710752335649579 (0.0950579% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0007107286747959787 (0.00332904% change) + iteration 89: trace = 0.0007107286747960747 (0.00332904% change) large trace change predicted (0.213089%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0007092078344343416 (0.214212% change) + iteration 90: trace = 0.0007092078344343849 (0.214212% change) linmin: converged after 2 iterations. - iteration 91: trace = 0.0007089701515770342 (0.0335195% change) + iteration 91: trace = 0.0007089701515805088 (0.0335195% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.0007085829024920111 (0.0546363% change) + iteration 92: trace = 0.0007085829024921158 (0.0546363% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0007085381993791572 (0.006309% change) + iteration 93: trace = 0.0007085381993797611 (0.006309% change) large trace change predicted (0.0927125%) linmin: converged after 4 iterations. - iteration 94: trace = 0.0007078806538428434 (0.0928462% change) + iteration 94: trace = 0.0007078806538428688 (0.0928462% change) linmin: converged after 4 iterations. - iteration 95: trace = 0.0007072074075475011 (0.0951526% change) + iteration 95: trace = 0.0007072074075466887 (0.0951526% change) linmin: converged after 4 iterations. - iteration 96: trace = 0.0007068181437308895 (0.0550575% change) + iteration 96: trace = 0.0007068181437309847 (0.0550575% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0007067093274571758 (0.0153964% change) + iteration 97: trace = 0.0007067093274637296 (0.0153964% change) large trace change predicted (0.0560665%) linmin: converged after 4 iterations. - iteration 98: trace = 0.0007063118363022213 (0.0562612% change) + iteration 98: trace = 0.0007063118363022342 (0.0562612% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.0007061403184934812 (0.0242865% change) + iteration 99: trace = 0.000706140318493618 (0.0242865% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0007060950996107473 (0.00640387% change) + iteration 100: trace = 0.000706095099610728 (0.00640387% change) large trace change predicted (0.0267454%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0007059060330952891 (0.0267799% change) + iteration 101: trace = 0.0007059060330946713 (0.0267799% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0007058881454630703 (0.00253403% change) + iteration 102: trace = 0.0007058881454630741 (0.00253403% change) large trace change predicted (0.0136289%) linmin: converged after 3 iterations. - iteration 103: trace = 0.000705791958119235 (0.0136274% change) + iteration 103: trace = 0.0007057919581192479 (0.0136274% change) linmin: converged after 3 iterations. - iteration 104: trace = 0.0007057842514746187 (0.00109192% change) + iteration 104: trace = 0.0007057842514747325 (0.00109192% change) large trace change predicted (0.0186307%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0007056529475522983 (0.0186057% change) + iteration 105: trace = 0.0007056529475522372 (0.0186057% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0007056483369617469 (0.000653381% change) + iteration 106: trace = 0.000705648336961321 (0.000653382% change) large trace change predicted (0.0148068%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0007055439182104608 (0.0147987% change) + iteration 107: trace = 0.0007055439182104818 (0.0147987% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0007055329035967619 (0.00156116% change) + iteration 108: trace = 0.0007055329035974612 (0.00156116% change) large trace change predicted (0.0110758%) linmin: converged after 2 iterations. - iteration 109: trace = 0.0007054546515591708 (0.0110918% change) + iteration 109: trace = 0.0007054546515591156 (0.0110918% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.000705450274352933 (0.000620482% change) + iteration 110: trace = 0.0007054502743522219 (0.000620482% change) large trace change predicted (0.00195447%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0007054364838128093 (0.00195488% change) + iteration 111: trace = 0.0007054364838128185 (0.00195488% change) linmin: converged after 3 iterations. - iteration 112: trace = 0.0007054238644720394 (0.00178889% change) + iteration 112: trace = 0.0007054238644731049 (0.00178889% change) linmin: converged after 3 iterations. - iteration 113: trace = 0.0007054118291849954 (0.00170612% change) + iteration 113: trace = 0.0007054118291849887 (0.00170612% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0007054065895967991 (0.000742773% change) + iteration 114: trace = 0.0007054065895959976 (0.000742773% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.000705402295244772 (0.000608779% change) + iteration 115: trace = 0.0007054022952447704 (0.000608779% change) large trace change predicted (0.00136007%) linmin: converged after 2 iterations. - iteration 116: trace = 0.0007053927001434934 (0.00136024% change) + iteration 116: trace = 0.0007053927001434995 (0.00136024% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0007053920786220416 (8.811e-05% change) + iteration 117: trace = 0.0007053920786220366 (8.811e-05% change) large trace change predicted (0.00165021%) linmin: converged after 2 iterations. - iteration 118: trace = 0.0007053804353968566 (0.00165062% change) + iteration 118: trace = 0.000705380435396726 (0.00165062% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.0007053797879385811 (9.17886e-05% change) + iteration 119: trace = 0.0007053797879385828 (9.17885e-05% change) large trace change predicted (0.000677675%) linmin: converged after 3 iterations. - iteration 120: trace = 0.0007053750082369959 (0.000677609% change) + iteration 120: trace = 0.0007053750082369695 (0.000677609% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.000705374208098857 (0.000113434% change) + iteration 121: trace = 0.0007053742080981112 (0.000113435% change) large trace change predicted (0.000715979%) linmin: converged after 3 iterations. - iteration 122: trace = 0.0007053691586075307 (0.000715862% change) + iteration 122: trace = 0.0007053691586075282 (0.000715862% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0007053690877136454 (1.00506e-05% change) + iteration 123: trace = 0.0007053690877136415 (1.00506e-05% change) large trace change predicted (0.000338665%) linmin: converged after 2 iterations. - iteration 124: trace = 0.0007053666990218499 (0.000338645% change) + iteration 124: trace = 0.0007053666990218474 (0.000338645% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0007053665919396272 (1.51811e-05% change) + iteration 125: trace = 0.0007053665919394984 (1.51811e-05% change) large trace change predicted (0.000210995%) linmin: converged after 2 iterations. - iteration 126: trace = 0.0007053651035997163 (0.000211003% change) + iteration 126: trace = 0.000705365103599717 (0.000211003% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0007053650603494894 (6.13161e-06% change) + iteration 127: trace = 0.000705365060349489 (6.13161e-06% change) large trace change predicted (3.74998e-05%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0007053647958367643 (3.75001e-05% change) + iteration 128: trace = 0.0007053647958367642 (3.75001e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0007053645526031884 (3.44834e-05% change) + iteration 129: trace = 0.0007053645526031727 (3.44834e-05% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0007053644026624995 (2.12572e-05% change) + iteration 130: trace = 0.0007053644026624981 (2.12572e-05% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0007053642119763969 (2.70337e-05% change) + iteration 131: trace = 0.0007053642119763955 (2.70337e-05% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.0007053641295694905 (1.16829e-05% change) + iteration 132: trace = 0.0007053641295694901 (1.16829e-05% change) large trace change predicted (3.47577e-05%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0007053638844030214 (3.47574e-05% change) + iteration 133: trace = 0.0007053638844030073 (3.47574e-05% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.000705363876868119 (1.06823e-06% change) + iteration 134: trace = 0.0007053638768681161 (1.06823e-06% change) large trace change predicted (6.4584e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0007053634213077374 (6.45852e-05% change) + iteration 135: trace = 0.0007053634213077343 (6.45852e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0007053633820806043 (5.56127e-06% change) + iteration 136: trace = 0.0007053633820806049 (5.56127e-06% change) large trace change predicted (2.17913e-05%) linmin: converged after 2 iterations. - iteration 137: trace = 0.0007053632283731598 (2.17912e-05% change) + iteration 137: trace = 0.0007053632283731594 (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 = 0.0007053631037760407 (1.65301e-05% change) + iteration 139: trace = 0.0007053631037760427 (1.65301e-05% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 140: trace = 0.0007053630961879911 (1.07577e-06% change) + iteration 140: trace = 0.0007053630961879917 (1.07577e-06% change) large trace change predicted (8.44799e-06%) linmin: converged after 2 iterations. - iteration 141: trace = 0.000705363036599132 (8.44797e-06% change) + iteration 141: trace = 0.0007053630365991339 (8.44797e-06% change) linmin: converged after 2 iterations. - iteration 142: trace = 0.0007053630328314592 (5.34147e-07% change) + iteration 142: trace = 0.000705363032831463 (5.34146e-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: 13.167227029800415 -total elapsed time for run: 13.307450771331787 +elapsed time for k point: 0.5974225997924805 +total elapsed time for run: 0.6054139137268066 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -69094,7 +69086,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.11934685707092285 +elapsed time for initialization: 0.007972955703735352 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -69102,325 +69094,325 @@ linmin: converged after 7 iterations. iteration 1: trace = 0.01396271668064178 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684595598253 (5.03584% change) + iteration 2: trace = 0.01327684595598249 (5.03584% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313324005126112 (1.08751% change) + iteration 3: trace = 0.01313324005125724 (1.08751% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143110159363475 (13.8586% change) + iteration 4: trace = 0.01143110159436247 (13.8586% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057166476712294 (7.81208% change) + iteration 5: trace = 0.01057166476739567 (7.81208% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011480006992648 (4.41704% change) + iteration 6: trace = 0.01011480006982954 (4.41704% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876896507187892 (2.38002% change) + iteration 7: trace = 0.009876896506772561 (2.38002% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008845869822923064 (11.0136% change) + iteration 8: trace = 0.008845869821944279 (11.0136% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008516806987200545 (3.79046% change) + iteration 9: trace = 0.008516806986723392 (3.79046% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008325902737333319 (2.26691% change) + iteration 10: trace = 0.008325902736362793 (2.26691% change) large trace change predicted (6.10025%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074435670628136 (16.2525% change) + iteration 11: trace = 0.007074435668898778 (16.2525% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006841983820928351 (3.34068% change) + iteration 12: trace = 0.006841983819601372 (3.34068% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006643948104078183 (2.93692% change) + iteration 13: trace = 0.006643948102592079 (2.93692% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865142910627932 (12.4518% change) + iteration 14: trace = 0.00586514291060854 (12.4518% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690265827323177 (3.02676% change) + iteration 15: trace = 0.005690265827790274 (3.02676% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005358817859046534 (5.99956% change) + iteration 16: trace = 0.005358817859069506 (5.99956% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004559992561182125 (16.1073% change) + iteration 17: trace = 0.004559992560398251 (16.1073% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004422633267909758 (3.05833% change) + iteration 18: trace = 0.004422633266784209 (3.05833% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004367501598838224 (1.2544% change) + iteration 19: trace = 0.004367501597863202 (1.2544% change) large trace change predicted (8.81855%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725260303643653 (15.872% change) + iteration 20: trace = 0.003725260304068634 (15.872% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003275912354827932 (12.8364% change) + iteration 21: trace = 0.003275912354748756 (12.8364% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.00321729191426386 (1.80559% change) + iteration 22: trace = 0.003217291914038384 (1.80559% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003089322841901015 (4.05825% change) + iteration 23: trace = 0.00308932284200158 (4.05825% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002788506790121337 (10.2356% change) + iteration 24: trace = 0.002788506789923117 (10.2356% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710327276137733 (2.84349% change) + iteration 25: trace = 0.002710327275611987 (2.84349% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002673641018410782 (1.3628% change) + iteration 26: trace = 0.002673641017994111 (1.3628% change) large trace change predicted (6.80645%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438399819800866 (9.20342% change) + iteration 27: trace = 0.00243839982068261 (9.20342% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002033628117893882 (18.1024% change) + iteration 28: trace = 0.002033628118501227 (18.1024% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001932625575540724 (5.0931% change) + iteration 29: trace = 0.001932625575621425 (5.0931% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001907447121682367 (1.31135% change) + iteration 30: trace = 0.00190744712172359 (1.31135% change) large trace change predicted (3.49617%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834380521748458 (3.9054% change) + iteration 31: trace = 0.001834380521982554 (3.9054% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001693627002757739 (7.97921% change) + iteration 32: trace = 0.001693627002882612 (7.97921% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001645862013277153 (2.86062% change) + iteration 33: trace = 0.001645862013250786 (2.86062% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001621572416332617 (1.48677% change) + iteration 34: trace = 0.00162157241635545 (1.48677% change) large trace change predicted (5.19604%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001526837304743273 (6.01797% change) + iteration 35: trace = 0.001526837305204811 (6.01797% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331181622065788 (13.6917% change) + iteration 36: trace = 0.001331181622609916 (13.6917% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255055950375255 (5.88698% change) + iteration 37: trace = 0.001255055950679983 (5.88698% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001231638631463513 (1.88341% change) + iteration 38: trace = 0.001231638631723321 (1.88341% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191185578571564 (3.33933% change) + iteration 39: trace = 0.001191185578855174 (3.33933% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001115731224187569 (6.54158% change) + iteration 40: trace = 0.001115731224371966 (6.54158% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001081930559026527 (3.07606% change) + iteration 41: trace = 0.001081930559096441 (3.07606% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001070713334854979 (1.04218% change) + iteration 42: trace = 0.001070713334915742 (1.04218% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050332277628762 (1.92179% change) + iteration 43: trace = 0.001050332277760946 (1.92179% change) large trace change predicted (5.53461%) linmin: converged after 4 iterations. - iteration 44: trace = 0.000987163372203733 (6.20064% change) + iteration 44: trace = 0.0009871633724335882 (6.20064% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009348499846542396 (5.4436% change) + iteration 45: trace = 0.0009348499847442413 (5.4436% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009186091628691179 (1.75249% change) + iteration 46: trace = 0.0009186091629092011 (1.75249% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009053624949987563 (1.45251% change) + iteration 47: trace = 0.0009053624950684855 (1.45251% change) large trace change predicted (4.01003%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008674888830445566 (4.27262% change) + iteration 48: trace = 0.0008674888832388871 (4.27262% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008159178080335557 (6.12699% change) + iteration 49: trace = 0.0008159178081785649 (6.12699% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0007976349713781021 (2.26616% change) + iteration 50: trace = 0.0007976349714469041 (2.26616% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.000791617209769586 (0.757307% change) + iteration 51: trace = 0.0007916172098281029 (0.757307% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.000782647637445911 (1.13953% change) + iteration 52: trace = 0.0007826476375286576 (1.13953% change) large trace change predicted (2.68833%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007610683319941925 (2.79576% change) + iteration 53: trace = 0.0007610683320960094 (2.79576% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007448033462511633 (2.16021% change) + iteration 54: trace = 0.0007448033462970293 (2.16021% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007395059081910645 (0.713792% change) + iteration 55: trace = 0.000739505908216725 (0.713792% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.000734989723014633 (0.612574% change) + iteration 56: trace = 0.0007349897230470808 (0.612574% change) large trace change predicted (1.82366%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007213725308981069 (1.87003% change) + iteration 57: trace = 0.0007213725309782331 (1.87003% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006974056183843871 (3.37853% change) + iteration 58: trace = 0.0006974056184775189 (3.37853% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006857685871166295 (1.68266% change) + iteration 59: trace = 0.0006857685871829858 (1.68266% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006809629613303769 (0.703229% change) + iteration 60: trace = 0.0006809629613935993 (0.703229% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006737065008076734 (1.07133% change) + iteration 61: trace = 0.0006737065008860163 (1.07133% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006595597907065947 (2.12211% change) + iteration 62: trace = 0.0006595597907799842 (2.12211% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006509089490059122 (1.32027% change) + iteration 63: trace = 0.0006509089490420431 (1.32027% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006483901390092811 (0.387718% change) + iteration 64: trace = 0.0006483901390349978 (0.387718% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006465124061345836 (0.290019% change) + iteration 65: trace = 0.0006465124061633615 (0.290019% change) large trace change predicted (0.811341%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006412331173909334 (0.819927% change) + iteration 66: trace = 0.0006412331174397599 (0.819927% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006311167036627953 (1.59019% change) + iteration 67: trace = 0.0006311167037102374 (1.59019% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006255870591604881 (0.880024% change) + iteration 68: trace = 0.0006255870591854515 (0.880024% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006232810581683197 (0.369295% change) + iteration 69: trace = 0.0006232810581896288 (0.369295% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006225571732045051 (0.116209% change) + iteration 70: trace = 0.0006225571732264831 (0.116209% change) large trace change predicted (0.609983%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006187620007070495 (0.611474% change) + iteration 71: trace = 0.0006187620007288117 (0.611474% change) large trace change predicted (1.73973%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006080141759784033 (1.75221% change) + iteration 72: trace = 0.0006080141758252813 (1.75221% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006035622678304225 (0.734895% change) + iteration 73: trace = 0.0006035622678293295 (0.734895% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005956759415962494 (1.31522% change) + iteration 74: trace = 0.0005956759405356759 (1.31522% change) large trace change predicted (2.85632%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005786878970640165 (2.89315% change) + iteration 75: trace = 0.0005786878970390575 (2.89315% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005632744308316242 (2.69947% change) + iteration 76: trace = 0.0005632744308099269 (2.69947% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005628726027648138 (0.0713633% change) + iteration 77: trace = 0.0005628726027656716 (0.0713633% change) large trace change predicted (0.145053%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005620566909256537 (0.14506% change) + iteration 78: trace = 0.0005620566908716946 (0.14506% change) large trace change predicted (0.920718%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005569012686996278 (0.921468% change) + iteration 79: trace = 0.000556901268681292 (0.921468% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005530168479597191 (0.699947% change) + iteration 80: trace = 0.0005530168479425287 (0.699947% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005523447937986331 (0.121599% change) + iteration 81: trace = 0.0005523447938003187 (0.121599% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005519201577228758 (0.0769084% change) + iteration 82: trace = 0.0005519201577309775 (0.0769084% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005511154675307357 (0.145905% change) + iteration 83: trace = 0.0005511154675313521 (0.145905% change) large trace change predicted (0.454137%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005486399805369761 (0.450189% change) + iteration 84: trace = 0.0005486399805239931 (0.450189% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005483001043197841 (0.0619681% change) + iteration 85: trace = 0.0005483001043171835 (0.0619681% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005481437586088394 (0.0285187% change) + iteration 86: trace = 0.0005481437586181073 (0.0285187% change) large trace change predicted (0.103654%) linmin: converged after 3 iterations. - iteration 87: trace = 0.000547576267321679 (0.103583% change) + iteration 87: trace = 0.0005475762673197047 (0.103583% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005471173775082813 (0.0838389% change) + iteration 88: trace = 0.0005471173774945857 (0.0838389% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005469543549641757 (0.0298011% change) + iteration 89: trace = 0.0005469543549642727 (0.0298011% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005468753842767918 (0.0144393% change) + iteration 90: trace = 0.000546875384289591 (0.0144393% change) large trace change predicted (0.179336%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005458908535778842 (0.180191% change) + iteration 91: trace = 0.0005458908535788506 (0.180191% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005457402125965552 (0.0275992% change) + iteration 92: trace = 0.0005457402125763122 (0.0275993% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005454536841269865 (0.0525165% change) + iteration 93: trace = 0.0005454536841279952 (0.0525165% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005453725909077288 (0.0148682% change) + iteration 94: trace = 0.0005453725909287778 (0.0148682% change) large trace change predicted (0.0882481%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005448913918826236 (0.088272% change) + iteration 95: trace = 0.0005448913918828333 (0.088272% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005447734720807123 (0.0216433% change) + iteration 96: trace = 0.0005447734720489816 (0.0216433% change) large trace change predicted (0.0981658%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005442386144210216 (0.098228% change) + iteration 97: trace = 0.0005442386144224826 (0.098228% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005442276851013754 (0.00200821% change) + iteration 98: trace = 0.0005442276851037333 (0.00200821% change) large trace change predicted (0.082279%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005437776922384293 (0.0827189% change) + iteration 99: trace = 0.0005437776922351673 (0.0827189% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005437640368084018 (0.00251125% change) + iteration 100: trace = 0.0005437640368040438 (0.00251125% change) large trace change predicted (0.0242661%) linmin: converged after 2 iterations. - iteration 101: trace = 0.000543631878746202 (0.0243073% change) + iteration 101: trace = 0.0005436318787471159 (0.0243073% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005436266544387058 (0.000961006% change) + iteration 102: trace = 0.0005436266544394643 (0.000961006% change) large trace change predicted (0.0202723%) linmin: converged after 2 iterations. - iteration 103: trace = 0.000543516378075383 (0.0202874% change) + iteration 103: trace = 0.0005435163780747022 (0.0202874% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005435111183287109 (0.00096773% change) + iteration 104: trace = 0.0005435111183271093 (0.00096773% change) large trace change predicted (0.0121753%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005434449567638206 (0.0121737% change) + iteration 105: trace = 0.0005434449567639252 (0.0121737% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005434410274727657 (0.000723036% change) + iteration 106: trace = 0.0005434410274737952 (0.000723036% change) large trace change predicted (0.0153686%) linmin: converged after 3 iterations. - iteration 107: trace = 0.000543357583724769 (0.0153559% change) + iteration 107: trace = 0.0005433575837246235 (0.0153559% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005433559425934892 (0.000302036% change) + iteration 108: trace = 0.0005433559425933261 (0.000302036% change) large trace change predicted (0.0117648%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005432920431473641 (0.0117608% change) + iteration 109: trace = 0.0005432920431488091 (0.0117608% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005432896628366341 (0.000438128% change) + iteration 110: trace = 0.0005432896628367583 (0.000438128% change) large trace change predicted (0.00949573%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005432380426682869 (0.00950186% change) + iteration 111: trace = 0.0005432380426651576 (0.00950186% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005432331257739402 (0.000905113% change) + iteration 112: trace = 0.0005432331257739019 (0.000905112% change) large trace change predicted (0.00221037%) linmin: converged after 2 iterations. - iteration 113: trace = 0.000543221116361951 (0.00221075% change) + iteration 113: trace = 0.0005432211163624255 (0.00221075% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005432204746704915 (0.000118127% change) + iteration 114: trace = 0.0005432204746705343 (0.000118127% change) large trace change predicted (0.00265795%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005432060353813971 (0.00265813% change) + iteration 115: trace = 0.000543206035379607 (0.00265813% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005432036139747397 (0.000445763% change) + iteration 116: trace = 0.0005432036139747121 (0.000445763% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005431990785116193 (0.000834951% change) + iteration 117: trace = 0.0005431990785126204 (0.00083495% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005431979264061372 (0.000212097% change) - large trace change predicted (0.000723263%) + iteration 118: trace = 0.0005431979264061089 (0.000212097% change) + large trace change predicted (0.000723264%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005431939976704792 (0.000723263% change) + iteration 119: trace = 0.0005431939976693067 (0.000723263% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005431920389551275 (0.000360593% change) + iteration 120: trace = 0.0005431920389550877 (0.000360593% change) large trace change predicted (0.00103864%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005431863971834095 (0.00103864% change) + iteration 121: trace = 0.0005431863971846128 (0.00103864% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005431852869783227 (0.000204388% change) + iteration 122: trace = 0.0005431852869783292 (0.000204388% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.000543184531099469 (0.000139157% change) + iteration 123: trace = 0.0005431845310989704 (0.000139157% change) large trace change predicted (0.000337847%) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005431826959961891 (0.000337842% change) + iteration 124: trace = 0.000543182695996188 (0.000337842% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005431795216100968 (0.000584407% change) + iteration 125: trace = 0.0005431795216108391 (0.000584406% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.000543178894063383 (0.000115532% change) + iteration 126: trace = 0.0005431788940633859 (0.000115532% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005431787781330419 (2.13429e-05% change) + iteration 127: trace = 0.0005431787781329483 (2.1343e-05% change) large trace change predicted (0.000240786%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005431774702791114 (0.000240778% change) + iteration 128: trace = 0.000543177470279114 (0.000240778% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005431773353971021 (2.4832e-05% change) + iteration 129: trace = 0.0005431773353972532 (2.4832e-05% change) large trace change predicted (0.000112502%) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005431767243155096 (0.000112501% change) + iteration 130: trace = 0.0005431767243155095 (0.000112501% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005431767142489135 (1.85328e-06% change) + iteration 131: trace = 0.0005431767142489163 (1.85328e-06% change) large trace change predicted (2.02553e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005431766042266818 (2.02553e-05% change) + iteration 132: trace = 0.000543176604226685 (2.02553e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005431765741613696 (5.53509e-06% change) + iteration 133: trace = 0.0005431765741614099 (5.53508e-06% change) large trace change predicted (3.94766e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005431763597343467 (3.94765e-05% change) + iteration 134: trace = 0.0005431763597343488 (3.94765e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.000543176350304105 (1.73613e-06% change) + iteration 135: trace = 0.0005431763503041036 (1.73613e-06% change) large trace change predicted (2.12872e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005431762346775087 (2.12871e-05% change) + iteration 136: trace = 0.000543176234677511 (2.12871e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005431762149597989 (3.63008e-06% change) + iteration 137: trace = 0.0005431762149598218 (3.63007e-06% change) large trace change predicted (1.89982e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005431761117660975 (1.89982e-05% change) + iteration 138: trace = 0.0005431761117660984 (1.89982e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005431761082614572 (6.45213e-07% change) + iteration 139: trace = 0.000543176108261459 (6.45212e-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: 12.748064994812012 -total elapsed time for run: 12.867624282836914 +elapsed time for k point: 0.5876305103302002 +total elapsed time for run: 0.5956475734710693 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -69500,332 +69492,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.16523265838623047 +elapsed time for initialization: 0.007967710494995117 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 = 0.01396294122459341 (199.998% change) + iteration 1: trace = 0.01396294122459344 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327637332042484 (5.04101% change) + iteration 2: trace = 0.01327637332042482 (5.04101% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313625235226446 (1.06102% change) + iteration 3: trace = 0.01313625235226433 (1.06102% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01142626466081094 (13.9236% change) + iteration 4: trace = 0.0114262646608427 (13.9236% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057784268141021 (7.71149% change) + iteration 5: trace = 0.0105778426814247 (7.71149% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.0101363985755588 (4.26223% change) + iteration 6: trace = 0.01013639857555772 (4.26223% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009897078209518385 (2.3892% change) + iteration 7: trace = 0.009897078209514276 (2.3892% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008886564416138045 (10.7595% change) + iteration 8: trace = 0.008886564416124102 (10.7595% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008565145991401256 (3.68352% change) + iteration 9: trace = 0.008565145991395282 (3.68352% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.008397849844177109 (1.97248% change) + iteration 10: trace = 0.008397849844160287 (1.97248% change) large trace change predicted (5.94936%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007175141845434898 (15.7029% change) + iteration 11: trace = 0.007175141845411724 (15.7029% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.00693988627934725 (3.33341% change) + iteration 12: trace = 0.006939886279331015 (3.33341% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006754220864517417 (2.71161% change) + iteration 13: trace = 0.006754220864490118 (2.71161% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005999068791940736 (11.8425% change) + iteration 14: trace = 0.005999068791934243 (11.8425% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005828143295087075 (2.89038% change) + iteration 15: trace = 0.005828143295089338 (2.89038% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005499745249108462 (5.79805% change) + iteration 16: trace = 0.005499745249097797 (5.79805% change) linmin: converged after 5 iterations. - iteration 17: trace = 0.004689705950887633 (15.8996% change) + iteration 17: trace = 0.004689705950872016 (15.8996% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004548216263088865 (3.06324% change) + iteration 18: trace = 0.00454821626307008 (3.06324% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004494400626864724 (1.19027% change) + iteration 19: trace = 0.004494400626848155 (1.19027% change) large trace change predicted (8.55502%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003852697661175374 (15.3755% change) + iteration 20: trace = 0.003852697661184533 (15.3755% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003401441414578578 (12.4413% change) + iteration 21: trace = 0.003401441414579496 (12.4413% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003342291500872484 (1.75422% change) + iteration 22: trace = 0.003342291500870931 (1.75422% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003210733866357022 (4.01517% change) + iteration 23: trace = 0.003210733866362605 (4.01517% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002909608419542651 (9.84015% change) + iteration 24: trace = 0.002909608419534281 (9.84015% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002833135702054997 (2.66328% change) + iteration 25: trace = 0.002833135702040715 (2.66328% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002795671508303086 (1.33116% change) + iteration 26: trace = 0.002795671508290575 (1.33116% change) large trace change predicted (6.68769%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002551161055497138 (9.14599% change) + iteration 27: trace = 0.002551161055495985 (9.14599% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002146624058558601 (17.2225% change) + iteration 28: trace = 0.002146624058566574 (17.2225% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.002047335440850979 (4.73484% change) + iteration 29: trace = 0.002047335440863474 (4.73484% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.002021075958922958 (1.2909% change) + iteration 30: trace = 0.002021075958935488 (1.2909% change) large trace change predicted (3.49827%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001943283503165571 (3.92459% change) + iteration 31: trace = 0.001943283503170069 (3.92459% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001807179549763089 (7.25798% change) + iteration 32: trace = 0.001807179549753952 (7.25798% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001763263473831708 (2.45998% change) + iteration 33: trace = 0.001763263473819884 (2.45998% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001737800359338393 (1.45459% change) + iteration 34: trace = 0.00173780035932814 (1.45459% change) large trace change predicted (5.25882%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001633741627722456 (6.17277% change) + iteration 35: trace = 0.001633741627719343 (6.17277% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.00144111480988039 (12.5292% change) + iteration 36: trace = 0.001441114809877337 (12.5292% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001370755783732292 (5.00443% change) + iteration 37: trace = 0.001370755783728522 (5.00443% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001346317415230376 (1.79887% change) + iteration 38: trace = 0.001346317415227613 (1.79887% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001298937134873691 (3.58229% change) + iteration 39: trace = 0.001298937134873148 (3.58229% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001218627642653946 (6.37993% change) + iteration 40: trace = 0.001218627642656029 (6.37993% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.00118596176471649 (2.71696% change) + iteration 41: trace = 0.001185961764719755 (2.71696% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001174813105174837 (0.944492% change) + iteration 42: trace = 0.001174813105177768 (0.944492% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001153265562989905 (1.8511% change) + iteration 43: trace = 0.001153265562989852 (1.8511% change) large trace change predicted (5.22719%) linmin: converged after 4 iterations. - iteration 44: trace = 0.001087433671151787 (5.87601% change) + iteration 44: trace = 0.00108743367114814 (5.87601% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.001034298521881662 (5.00866% change) + iteration 45: trace = 0.001034298521884282 (5.00866% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.001017851035009094 (1.60295% change) + iteration 46: trace = 0.001017851035013724 (1.60295% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.001004519468266591 (1.31841% change) + iteration 47: trace = 0.001004519468268955 (1.31841% change) large trace change predicted (3.61609%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0009665939687762763 (3.84813% change) + iteration 48: trace = 0.0009665939687700462 (3.84813% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0009133188303390839 (5.66783% change) + iteration 49: trace = 0.0009133188303358663 (5.66783% change) linmin: converged after 3 iterations. - iteration 50: trace = 0.0008935369733028341 (2.18964% change) + iteration 50: trace = 0.0008935369733055747 (2.18964% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.000886884006971483 (0.747348% change) + iteration 51: trace = 0.0008868840069755231 (0.747348% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0008772749495150331 (1.08936% change) + iteration 52: trace = 0.0008772749495180147 (1.08936% change) large trace change predicted (2.44609%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0008552392129429354 (2.54379% change) + iteration 53: trace = 0.0008552392129427833 (2.54379% change) linmin: converged after 3 iterations. - iteration 54: trace = 0.0008389524700080418 (1.92266% change) + iteration 54: trace = 0.0008389524700076778 (1.92266% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0008335405326932137 (0.64717% change) + iteration 55: trace = 0.0008335405326929656 (0.64717% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0008288283473217279 (0.566924% change) + iteration 56: trace = 0.0008288283473208021 (0.566924% change) large trace change predicted (1.66737%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0008147725921408485 (1.71036% change) + iteration 57: trace = 0.000814772592137432 (1.71036% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0007900793485054786 (3.07732% change) + iteration 58: trace = 0.000790079348502702 (3.07732% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0007778204750146602 (1.56373% change) + iteration 59: trace = 0.0007778204750144772 (1.56373% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0007726674683056963 (0.664695% change) + iteration 60: trace = 0.000772667468305976 (0.664695% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0007649513901897708 (1.00364% change) + iteration 61: trace = 0.0007649513901889924 (1.00364% change) linmin: converged after 3 iterations. - iteration 62: trace = 0.0007496428368886401 (2.02147% change) + iteration 62: trace = 0.0007496428368877253 (2.02147% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0007398684201150611 (1.31243% change) + iteration 63: trace = 0.0007398684201165921 (1.31243% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0007370458133985373 (0.38223% change) + iteration 64: trace = 0.0007370458134007473 (0.38223% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.000735191859972615 (0.251855% change) + iteration 65: trace = 0.0007351918599744119 (0.251855% change) large trace change predicted (0.666574%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0007302607013482175 (0.672988% change) + iteration 66: trace = 0.0007302607013479041 (0.672988% change) large trace change predicted (1.44705%) linmin: converged after 4 iterations. - iteration 67: trace = 0.0007195516691339608 (1.4773% change) + iteration 67: trace = 0.0007195516691332926 (1.4773% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0007127713608884197 (0.946757% change) + iteration 68: trace = 0.0007127713608906345 (0.946757% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.000710117334112892 (0.373048% change) + iteration 69: trace = 0.0007101173341157817 (0.373048% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0007093654384190247 (0.105939% change) + iteration 70: trace = 0.0007093654384218669 (0.105939% change) large trace change predicted (0.55778%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0007054115335778135 (0.558944% change) + iteration 71: trace = 0.000705411533580544 (0.558944% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0007043508284973863 (0.15048% change) + iteration 72: trace = 0.0007043508285004786 (0.15048% change) large trace change predicted (2.1297%) linmin: converged after 3 iterations. - iteration 73: trace = 0.000689387783738627 (2.14718% change) + iteration 73: trace = 0.0006893877837385344 (2.14718% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0006869429879505159 (0.355263% change) + iteration 74: trace = 0.0006869429879499206 (0.355263% change) large trace change predicted (3.46402%) linmin: converged after 3 iterations. - iteration 75: trace = 0.000663241973040529 (3.51078% change) + iteration 75: trace = 0.000663241973036735 (3.51078% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0006461474496940278 (2.61107% change) + iteration 76: trace = 0.0006461474496927666 (2.61107% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.000645382570827874 (0.118445% change) + iteration 77: trace = 0.0006453825708276554 (0.118445% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.0006447710424067101 (0.0947993% change) + iteration 78: trace = 0.0006447710424076794 (0.0947993% change) large trace change predicted (0.757839%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0006399009415614986 (0.758186% change) + iteration 79: trace = 0.0006399009415589562 (0.758186% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0006345766138954315 (0.835531% change) + iteration 80: trace = 0.0006345766138962219 (0.835531% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0006342779858427185 (0.0470705% change) + iteration 81: trace = 0.0006342779858427757 (0.0470705% change) large trace change predicted (0.197479%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0006330287779096562 (0.197144% change) + iteration 82: trace = 0.0006330287779099556 (0.197144% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0006328503458957316 (0.028191% change) + iteration 83: trace = 0.0006328503458957666 (0.028191% change) large trace change predicted (0.477008%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0006298664595368616 (0.472614% change) + iteration 84: trace = 0.0006298664595372126 (0.472614% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0006297884416290364 (0.0123872% change) + iteration 85: trace = 0.0006297884416292021 (0.0123872% change) large trace change predicted (0.134896%) linmin: converged after 3 iterations. - iteration 86: trace = 0.0006289405513807639 (0.134722% change) + iteration 86: trace = 0.0006289405513807541 (0.134722% change) linmin: converged after 2 iterations. - iteration 87: trace = 0.0006288999747736609 (0.00645179% change) + iteration 87: trace = 0.0006288999747737499 (0.00645179% change) large trace change predicted (0.114108%) linmin: converged after 2 iterations. - iteration 88: trace = 0.0006281819528921466 (0.114236% change) + iteration 88: trace = 0.0006281819528921858 (0.114236% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.000628161281270317 (0.00329076% change) + iteration 89: trace = 0.0006281612812703783 (0.00329076% change) large trace change predicted (0.19915%) linmin: converged after 4 iterations. - iteration 90: trace = 0.0006269048027432523 (0.200225% change) + iteration 90: trace = 0.000626904802743337 (0.200225% change) linmin: converged after 2 iterations. - iteration 91: trace = 0.0006268416995451312 (0.0100663% change) + iteration 91: trace = 0.0006268416995434704 (0.0100663% change) large trace change predicted (0.0707117%) linmin: converged after 4 iterations. - iteration 92: trace = 0.000626398031200671 (0.0708034% change) + iteration 92: trace = 0.0006263980312007239 (0.0708034% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0006263687788694769 (0.00467004% change) + iteration 93: trace = 0.0006263687788694509 (0.00467004% change) large trace change predicted (0.100754%) linmin: converged after 2 iterations. - iteration 94: trace = 0.0006257376260450012 (0.100815% change) + iteration 94: trace = 0.0006257376260450392 (0.100815% change) linmin: converged after 2 iterations. - iteration 95: trace = 0.0006254476225758918 (0.0463566% change) + iteration 95: trace = 0.0006254476225647274 (0.0463566% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0006249214954458861 (0.0841555% change) + iteration 96: trace = 0.0006249214954456881 (0.0841555% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0006249085073484139 (0.00207838% change) + iteration 97: trace = 0.0006249085073482931 (0.00207838% change) large trace change predicted (0.0655912%) linmin: converged after 2 iterations. - iteration 98: trace = 0.0006244969880426135 (0.0658744% change) + iteration 98: trace = 0.0006244969880428375 (0.0658744% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.0006243594162144896 (0.0220316% change) + iteration 99: trace = 0.0006243594162112551 (0.0220316% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0006242411519433558 (0.0189435% change) + iteration 100: trace = 0.0006242411519433756 (0.0189435% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0006242120429852499 (0.0046632% change) + iteration 101: trace = 0.0006242120429819745 (0.0046632% change) large trace change predicted (0.0168475%) linmin: converged after 2 iterations. - iteration 102: trace = 0.0006241068170755967 (0.0168588% change) + iteration 102: trace = 0.0006241068170757117 (0.0168588% change) linmin: converged after 3 iterations. - iteration 103: trace = 0.0006240132387222155 (0.0149951% change) + iteration 103: trace = 0.0006240132387217271 (0.0149951% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0006240067268226032 (0.00104356% change) + iteration 104: trace = 0.0006240067268226067 (0.00104356% change) large trace change predicted (0.0183095%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0006238926340019662 (0.0182856% change) + iteration 105: trace = 0.0006238926340010048 (0.0182856% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0006238881804011373 (0.000713843% change) + iteration 106: trace = 0.0006238881804011318 (0.000713843% change) large trace change predicted (0.0117224%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0006238150679888384 (0.0117195% change) + iteration 107: trace = 0.0006238150679885372 (0.0117195% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0006238111858541247 (0.000622323% change) + iteration 108: trace = 0.0006238111858541319 (0.000622323% change) large trace change predicted (0.0102983%) linmin: converged after 2 iterations. - iteration 109: trace = 0.000623746886985712 (0.010308% change) + iteration 109: trace = 0.0006237468869857191 (0.010308% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0006237433266613875 (0.000570798% change) + iteration 110: trace = 0.0006237433266605454 (0.000570798% change) large trace change predicted (0.00283281%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0006237256523971031 (0.00283362% change) + iteration 111: trace = 0.0006237256523970991 (0.00283362% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0006237252184688577 (6.95704e-05% change) + iteration 112: trace = 0.0006237252184688408 (6.95704e-05% change) large trace change predicted (0.00313033%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0006237056946706505 (0.00313024% change) + iteration 113: trace = 0.0006237056946706663 (0.00313024% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0006237007607950098 (0.000791061% change) + iteration 114: trace = 0.0006237007607942054 (0.000791062% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0006236986742964966 (0.000334536% change) + iteration 115: trace = 0.0006236986742965006 (0.000334536% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0006236977784986264 (0.000143627% change) + iteration 116: trace = 0.0006236977784983962 (0.000143627% change) large trace change predicted (0.0013261%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0006236895075211971 (0.00132613% change) + iteration 117: trace = 0.0006236895075212109 (0.00132613% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0006236808514364818 (0.00138789% change) + iteration 118: trace = 0.0006236808514363969 (0.00138789% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.0006236804477339136 (6.47291e-05% change) + iteration 119: trace = 0.0006236804477339188 (6.4729e-05% change) large trace change predicted (0.000231625%) linmin: converged after 2 iterations. - iteration 120: trace = 0.0006236790031526859 (0.000231622% change) + iteration 120: trace = 0.0006236790031520221 (0.000231622% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0006236775448099675 (0.000233829% change) + iteration 121: trace = 0.0006236775448099845 (0.000233829% change) large trace change predicted (0.000893709%) linmin: converged after 3 iterations. - iteration 122: trace = 0.000623671971520872 (0.000893621% change) + iteration 122: trace = 0.0006236719715208742 (0.000893621% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.000623671928777806 (6.85345e-06% change) + iteration 123: trace = 0.0006236719287778088 (6.85345e-06% change) large trace change predicted (0.000268391%) linmin: converged after 2 iterations. - iteration 124: trace = 0.0006236702549673972 (0.00026838% change) + iteration 124: trace = 0.0006236702549673057 (0.00026838% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0006236701591373892 (1.53655e-05% change) + iteration 125: trace = 0.0006236701591373873 (1.53655e-05% change) large trace change predicted (0.000167545%) linmin: converged after 2 iterations. - iteration 126: trace = 0.0006236691142128331 (0.000167545% change) + iteration 126: trace = 0.0006236691142128384 (0.000167545% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0006236690826243756 (5.06494e-06% change) + iteration 127: trace = 0.0006236690826243761 (5.06494e-06% change) large trace change predicted (5.07594e-05%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0006236687660521714 (5.07597e-05% change) + iteration 128: trace = 0.0006236687660521738 (5.07597e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0006236687434016156 (3.63182e-06% change) + iteration 129: trace = 0.0006236687434015886 (3.63183e-06% change) large trace change predicted (3.23205e-05%) linmin: converged after 2 iterations. - iteration 130: trace = 0.0006236685418293207 (3.23204e-05% change) + iteration 130: trace = 0.0006236685418293253 (3.23204e-05% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0006236684592828836 (1.32356e-05% change) + iteration 131: trace = 0.0006236684592828954 (1.32356e-05% change) large trace change predicted (2.8915e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0006236682789503597 (2.89148e-05% change) + iteration 132: trace = 0.0006236682789503623 (2.89148e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0006236681122852685 (2.67234e-05% change) + iteration 133: trace = 0.000623668112285246 (2.67234e-05% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.0006236680961513038 (2.58695e-06% change) + iteration 134: trace = 0.0006236680961513032 (2.58694e-06% change) large trace change predicted (1.20072e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0006236680212656702 (1.20073e-05% change) + iteration 135: trace = 0.000623668021265661 (1.20073e-05% change) large trace change predicted (3.59892e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0006236677968098786 (3.59896e-05% change) + iteration 136: trace = 0.0006236677968098788 (3.59896e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0006236677322588559 (1.03502e-05% change) + iteration 137: trace = 0.0006236677322588554 (1.03502e-05% change) linmin: converged after 1 iterations. - iteration 138: trace = 0.0006236677264374844 (9.33409e-07% change) + iteration 138: trace = 0.0006236677264374821 (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: 13.627060651779175 -total elapsed time for run: 13.792535781860352 +elapsed time for k point: 0.5917050838470459 +total elapsed time for run: 0.599705696105957 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -69905,7 +69897,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.10345697402954102 +elapsed time for initialization: 0.008005142211914062 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -70229,8 +70221,8 @@ 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: 10.886425971984863 -total elapsed time for run: 10.990083932876587 +elapsed time for k point: 0.5856597423553467 +total elapsed time for run: 0.5936994552612305 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -70310,7 +70302,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.11361098289489746 +elapsed time for initialization: 0.007959604263305664 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -70318,318 +70310,318 @@ linmin: converged after 7 iterations. iteration 1: trace = 0.01396282863191972 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327661774820582 (5.03836% change) + iteration 2: trace = 0.01327661774820583 (5.03836% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313475705921867 (1.07424% change) + iteration 3: trace = 0.01313475705921864 (1.07424% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.0114284820601211 (13.8929% change) + iteration 4: trace = 0.01142848206012368 (13.8929% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057459146038172 (7.76156% change) + iteration 5: trace = 0.01057459146038807 (7.76156% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01012549991920006 (4.33903% change) + iteration 6: trace = 0.01012549991919842 (4.33903% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009886881715103948 (2.38471% change) + iteration 7: trace = 0.009886881715104675 (2.38471% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008866172559988101 (10.8858% change) + iteration 8: trace = 0.008866172559982406 (10.8858% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008540877170779771 (3.73751% change) + iteration 9: trace = 0.008540877170773477 (3.73751% change) linmin: converged after 4 iterations. - iteration 10: trace = 0.008362498806993695 (2.11056% change) + iteration 10: trace = 0.008362498806984713 (2.11056% change) large trace change predicted (6.02681%) linmin: converged after 8 iterations. - iteration 11: trace = 0.00712405694737991 (15.9938% change) + iteration 11: trace = 0.007124056947359914 (15.9938% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006890108051136173 (3.33875% change) + iteration 12: trace = 0.006890108051118198 (3.33875% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006697796647897047 (2.83063% change) + iteration 13: trace = 0.006697796647885593 (2.83063% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005932474498651875 (12.1189% change) + iteration 14: trace = 0.005932474498667323 (12.1189% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005760215701241404 (2.94644% change) + iteration 15: trace = 0.005760215701259074 (2.94644% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005429156740656219 (5.91738% change) + iteration 16: trace = 0.00542915674068223 (5.91738% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.0046237269309487 (16.0239% change) + iteration 17: trace = 0.00462372693095089 (16.0239% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004483952645940373 (3.06937% change) + iteration 18: trace = 0.004483952645932768 (3.06937% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004429612849637454 (1.21926% change) + iteration 19: trace = 0.004429612849632186 (1.21926% change) large trace change predicted (8.67783%) linmin: converged after 6 iterations. - iteration 20: trace = 0.00378907733911895 (15.5873% change) + iteration 20: trace = 0.003789077339124114 (15.5873% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003338025666280661 (12.6574% change) + iteration 21: trace = 0.003338025666278235 (12.6574% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003278987446412594 (1.78444% change) + iteration 22: trace = 0.003278987446408762 (1.78444% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003149820606566866 (4.01838% change) + iteration 23: trace = 0.00314982060656463 (4.01838% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002848331511886508 (10.0527% change) + iteration 24: trace = 0.002848331511884366 (10.0527% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002770456695460308 (2.77194% change) + iteration 25: trace = 0.002770456695460437 (2.77194% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002733517993166782 (1.34226% change) + iteration 26: trace = 0.002733517993166675 (1.34226% change) large trace change predicted (6.7119%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002495418664506267 (9.10699% change) + iteration 27: trace = 0.002495418664496883 (9.10699% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002090277746202956 (17.6698% change) + iteration 28: trace = 0.002090277746205806 (17.6698% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001989520888821057 (4.93931% change) + iteration 29: trace = 0.001989520888828935 (4.93931% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001963871598315264 (1.29758% change) + iteration 30: trace = 0.001963871598319965 (1.29758% change) large trace change predicted (3.47594%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001888954636072926 (3.88894% change) + iteration 31: trace = 0.001888954636066098 (3.88894% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001749742206433316 (7.65177% change) + iteration 32: trace = 0.001749742206447007 (7.65177% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001703401511977219 (2.68397% change) + iteration 33: trace = 0.001703401512005148 (2.68397% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001678658569900026 (1.46319% change) + iteration 34: trace = 0.001678658569925202 (1.46319% change) large trace change predicted (5.18144%) linmin: converged after 4 iterations. - iteration 35: trace = 0.00158038181903199 (6.03102% change) + iteration 35: trace = 0.001580381819033191 (6.03102% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001385927759958251 (13.1108% change) + iteration 36: trace = 0.001385927759981668 (13.1108% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001312106703421751 (5.47221% change) + iteration 37: trace = 0.001312106703467459 (5.47221% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001288217074223725 (1.83743% change) + iteration 38: trace = 0.001288217074265553 (1.83743% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001244812802907718 (3.42706% change) + iteration 39: trace = 0.001244812802924694 (3.42706% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001167068511293832 (6.44678% change) + iteration 40: trace = 0.001167068511296505 (6.44678% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001133684462043659 (2.90201% change) + iteration 41: trace = 0.001133684462053277 (2.90201% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001122485570880647 (0.992735% change) + iteration 42: trace = 0.001122485570891938 (0.992735% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001101592563315935 (1.8788% change) + iteration 43: trace = 0.001101592563326055 (1.8788% change) large trace change predicted (5.3706%) linmin: converged after 4 iterations. - iteration 44: trace = 0.001037151673681686 (6.02605% change) + iteration 44: trace = 0.001037151673686842 (6.02605% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.000984287094551253 (5.23039% change) + iteration 45: trace = 0.0009842870945525174 (5.23039% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009678995947534663 (1.67889% change) + iteration 46: trace = 0.0009678995947539342 (1.67889% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.000954616043814449 (1.38189% change) + iteration 47: trace = 0.0009546160438164371 (1.38189% change) large trace change predicted (3.80118%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0009167470664848677 (4.04721% change) + iteration 48: trace = 0.0009167470664933519 (4.04721% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008643207672006787 (5.88706% change) + iteration 49: trace = 0.0008643207672092436 (5.88706% change) linmin: converged after 3 iterations. - iteration 50: trace = 0.0008453159364075107 (2.22326% change) + iteration 50: trace = 0.0008453159364123718 (2.22326% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0008390202919889473 (0.747552% change) + iteration 51: trace = 0.0008390202919924192 (0.747552% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0008298051200206901 (1.10439% change) + iteration 52: trace = 0.0008298051200236034 (1.10439% change) large trace change predicted (2.55833%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0008080190557798996 (2.66037% change) + iteration 53: trace = 0.0008080190557841493 (2.66037% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007916285670272648 (2.04926% change) + iteration 54: trace = 0.0007916285670326581 (2.04926% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007862346773187763 (0.683695% change) + iteration 55: trace = 0.0007862346773241424 (0.683695% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007816219256371879 (0.588415% change) + iteration 56: trace = 0.0007816219256423189 (0.588415% change) large trace change predicted (1.73592%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007678304831481996 (1.78017% change) + iteration 57: trace = 0.0007678304831536453 (1.78017% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0007435387853656353 (3.21453% change) + iteration 58: trace = 0.0007435387853736877 (3.21453% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0007315946497581579 (1.6194% change) + iteration 59: trace = 0.000731594649767336 (1.6194% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0007266202507324377 (0.682259% change) + iteration 60: trace = 0.0007266202507413517 (0.682259% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0007191451122354838 (1.03407% change) + iteration 61: trace = 0.0007191451122429648 (1.03407% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0007044525977504645 (2.06414% change) + iteration 62: trace = 0.0007044525977544306 (2.06414% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006952825340002982 (1.31026% change) + iteration 63: trace = 0.0006952825340017957 (1.31026% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006926243539879241 (0.383049% change) + iteration 64: trace = 0.0006926243539889768 (0.383049% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006907570462254813 (0.269963% change) + iteration 65: trace = 0.0006907570462269423 (0.269963% change) large trace change predicted (0.737695%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006856288673857626 (0.745166% change) + iteration 66: trace = 0.0006856288673890201 (0.745166% change) large trace change predicted (1.50311%) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006751905099784166 (1.53413% change) + iteration 67: trace = 0.0006751905099812602 (1.53413% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006690887107596064 (0.907817% change) + iteration 68: trace = 0.0006690887107596441 (0.907817% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006666308441649182 (0.368021% change) + iteration 69: trace = 0.0006666308441643413 (0.368021% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.000665894766388288 (0.110479% change) + iteration 70: trace = 0.0006658947663877523 (0.110479% change) large trace change predicted (0.583051%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006620147964764045 (0.584373% change) + iteration 71: trace = 0.0006620147964759419 (0.584373% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006593874374268467 (0.397662% change) + iteration 72: trace = 0.0006593874374261565 (0.397662% change) large trace change predicted (1.97433%) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006463944470279967 (1.99007% change) + iteration 73: trace = 0.0006463944470281733 (1.99007% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0006439167969047001 (0.384039% change) + iteration 74: trace = 0.0006439167969050647 (0.384039% change) large trace change predicted (3.60299%) linmin: converged after 3 iterations. - iteration 75: trace = 0.0006208046970247754 (3.65489% change) + iteration 75: trace = 0.0006208046970267538 (3.65489% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0006051224312603996 (2.55843% change) + iteration 76: trace = 0.0006051224312609199 (2.55843% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0006040729522161915 (0.173583% change) + iteration 77: trace = 0.0006040729522164058 (0.173583% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.0006035815759967994 (0.081377% change) + iteration 78: trace = 0.0006035815759961156 (0.081377% change) large trace change predicted (0.878809%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005982971756216459 (0.879357% change) + iteration 79: trace = 0.0005982971756234991 (0.879357% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005936478812236439 (0.780119% change) + iteration 80: trace = 0.000593647881223189 (0.780119% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005932851237795748 (0.0611252% change) + iteration 81: trace = 0.0005932851237799742 (0.0611252% change) large trace change predicted (0.129434%) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005925186070021892 (0.129282% change) + iteration 82: trace = 0.000592518607001844 (0.129282% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005919600556577167 (0.0943118% change) + iteration 83: trace = 0.0005919600556578774 (0.0943118% change) large trace change predicted (0.482135%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005891395700540513 (0.477603% change) + iteration 84: trace = 0.0005891395700538772 (0.477603% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005890401124208378 (0.0168833% change) + iteration 85: trace = 0.0005890401124208142 (0.0168833% change) large trace change predicted (0.0998023%) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005884530666234435 (0.0997111% change) + iteration 86: trace = 0.0005884530666241407 (0.0997111% change) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005882459274655951 (0.0352068% change) + iteration 87: trace = 0.0005882459274655243 (0.0352068% change) large trace change predicted (0.114927%) linmin: converged after 4 iterations. - iteration 88: trace = 0.000587569365086292 (0.11508% change) + iteration 88: trace = 0.000587569365086246 (0.11508% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005875433052722463 (0.00443529% change) + iteration 89: trace = 0.0005875433052722403 (0.00443529% change) large trace change predicted (0.146911%) linmin: converged after 4 iterations. - iteration 90: trace = 0.000586677312479834 (0.147501% change) + iteration 90: trace = 0.0005866773124828409 (0.147501% change) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005863762211877365 (0.0513346% change) + iteration 91: trace = 0.0005863762211877185 (0.0513346% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.0005859485425554373 (0.0729625% change) + iteration 92: trace = 0.0005859485425553004 (0.0729625% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005859110908195298 (0.00639185% change) + iteration 93: trace = 0.0005859110908195073 (0.00639185% change) large trace change predicted (0.101499%) linmin: converged after 3 iterations. - iteration 94: trace = 0.0005853164619594189 (0.101539% change) + iteration 94: trace = 0.0005853164619595278 (0.101539% change) linmin: converged after 2 iterations. - iteration 95: trace = 0.0005852989941774052 (0.00298438% change) + iteration 95: trace = 0.0005852989941774476 (0.00298438% change) large trace change predicted (0.116394%) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005846175651494939 (0.116492% change) + iteration 96: trace = 0.0005846175651491605 (0.116492% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005845742989223471 (0.00740105% change) + iteration 97: trace = 0.0005845742989222952 (0.00740105% change) large trace change predicted (0.0708106%) linmin: converged after 3 iterations. - iteration 98: trace = 0.0005841585976180495 (0.0711371% change) + iteration 98: trace = 0.0005841585976178954 (0.0711371% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.0005841389166808024 (0.00336917% change) + iteration 99: trace = 0.0005841389166806495 (0.00336917% change) large trace change predicted (0.0329036%) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005839462671582482 (0.0329855% change) + iteration 100: trace = 0.0005839462671581987 (0.0329855% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005839312924220045 (0.00256444% change) + iteration 101: trace = 0.0005839312924219864 (0.00256444% change) large trace change predicted (0.020159%) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005838134979407572 (0.0201747% change) + iteration 102: trace = 0.0005838134979406952 (0.0201747% change) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005837926977464793 (0.00356288% change) + iteration 103: trace = 0.0005837926977464612 (0.00356288% change) large trace change predicted (0.0112663%) linmin: converged after 3 iterations. - iteration 104: trace = 0.000583726932305375 (0.0112658% change) + iteration 104: trace = 0.000583726932305367 (0.0112658% change) linmin: converged after 2 iterations. - iteration 105: trace = 0.0005837235328225389 (0.000582377% change) + iteration 105: trace = 0.0005837235328225391 (0.000582377% change) large trace change predicted (0.0172364%) linmin: converged after 3 iterations. - iteration 106: trace = 0.0005836230367732215 (0.0172179% change) + iteration 106: trace = 0.0005836230367732084 (0.0172179% change) linmin: converged after 2 iterations. - iteration 107: trace = 0.0005836125833710618 (0.00179114% change) + iteration 107: trace = 0.0005836125833709771 (0.00179114% change) large trace change predicted (0.0105648%) linmin: converged after 3 iterations. - iteration 108: trace = 0.0005835509463284342 (0.0105619% change) + iteration 108: trace = 0.0005835509463284385 (0.0105619% change) linmin: converged after 2 iterations. - iteration 109: trace = 0.000583548943557194 (0.000343205% change) + iteration 109: trace = 0.0005835489435572247 (0.000343205% change) large trace change predicted (0.0100451%) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005834902830011508 (0.0100529% change) + iteration 110: trace = 0.0005834902830011185 (0.0100529% change) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005834861943973631 (0.000700717% change) + iteration 111: trace = 0.0005834861943974092 (0.000700717% change) large trace change predicted (0.00228227%) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005834728751719849 (0.00228272% change) + iteration 112: trace = 0.0005834728751719814 (0.00228272% change) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005834693550789713 (0.000603302% change) + iteration 113: trace = 0.0005834693550791468 (0.000603302% change) large trace change predicted (0.00250098%) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005834547623777847 (0.00250105% change) + iteration 114: trace = 0.0005834547623777843 (0.00250105% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005834540404858172 (0.000123727% change) + iteration 115: trace = 0.0005834540404858522 (0.000123727% change) large trace change predicted (0.000981181%) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005834483159081694 (0.000981158% change) + iteration 116: trace = 0.0005834483159081685 (0.000981158% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005834430901088519 (0.000895679% change) + iteration 117: trace = 0.0005834430901089617 (0.000895679% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.000583441446165329 (0.000281766% change) + iteration 118: trace = 0.000583441446165331 (0.000281766% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005834400433656973 (0.000240436% change) + iteration 119: trace = 0.0005834400433658235 (0.000240436% change) large trace change predicted (0.00122504%) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005834328958088951 (0.00122508% change) + iteration 120: trace = 0.0005834328958088984 (0.00122508% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005834306998253411 (0.000376391% change) + iteration 121: trace = 0.0005834306998253827 (0.000376391% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.000583430230064665 (8.0517e-05% change) + iteration 122: trace = 0.0005834302300646651 (8.0517e-05% change) large trace change predicted (0.000409962%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005834278383109291 (0.000409948% change) + iteration 123: trace = 0.0005834278383110733 (0.000409948% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005834254794106187 (0.000404318% change) + iteration 124: trace = 0.0005834254794106231 (0.000404318% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005834241979465319 (0.000219645% change) + iteration 125: trace = 0.0005834241979465848 (0.000219645% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005834239135666888 (4.87432e-05% change) + iteration 126: trace = 0.0005834239135666898 (4.87433e-05% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005834235029711146 (7.03769e-05% change) + iteration 127: trace = 0.0005834235029711476 (7.03769e-05% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005834229492303538 (9.49124e-05% change) + iteration 128: trace = 0.0005834229492303545 (9.49124e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005834227993077964 (2.56971e-05% change) + iteration 129: trace = 0.0005834227993078005 (2.56971e-05% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.00058342276849174 (5.28194e-06% change) + iteration 130: trace = 0.0005834227684917433 (5.28194e-06% change) large trace change predicted (3.57128e-05%) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005834225601355878 (3.57127e-05% change) + iteration 131: trace = 0.0005834225601355913 (3.57127e-05% change) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005834225295461926 (5.24309e-06% change) + iteration 132: trace = 0.0005834225295461943 (5.24309e-06% change) large trace change predicted (2.86351e-05%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005834223624832906 (2.8635e-05% change) + iteration 133: trace = 0.0005834223624832958 (2.8635e-05% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.000583422346445021 (2.749e-06% change) + iteration 134: trace = 0.0005834223464450235 (2.749e-06% change) large trace change predicted (2.51074e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005834221999629322 (2.51074e-05% change) + iteration 135: trace = 0.0005834221999629352 (2.51074e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005834221953899253 (7.83825e-07% change) + iteration 136: trace = 0.0005834221953899264 (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: 13.615988969802856 -total elapsed time for run: 13.729755401611328 +elapsed time for k point: 0.5837194919586182 +total elapsed time for run: 0.5917108058929443 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -70709,7 +70701,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.10535955429077148 +elapsed time for initialization: 0.007964134216308594 solve_kpoint (0.5,0.5,0): tmfreqs:, k index, k1, k2, k3, kmag/2pi, tm band 1 Solving for bands 1 to 1... @@ -70717,324 +70709,324 @@ linmin: converged after 7 iterations. iteration 1: trace = 0.01396271777790268 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684378988518 (5.03587% change) + iteration 2: trace = 0.01327684378988528 (5.03587% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313325505801615 (1.08738% change) + iteration 3: trace = 0.01313325505801728 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143107373108108 (13.859% change) + iteration 4: trace = 0.0114310737308697 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057169177208894 (7.81158% change) + iteration 5: trace = 0.01057169177200982 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490408591372 (4.41627% change) + iteration 6: trace = 0.01011490408593921 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993404015133 (2.38007% change) + iteration 7: trace = 0.009876993404126304 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068607896451 (11.0124% change) + iteration 8: trace = 0.008846068608163036 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042221037384 (3.78995% change) + iteration 9: trace = 0.008517042221165283 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008326268739036802 (2.26527% change) + iteration 10: trace = 0.008326268739311454 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.00707491536331146 (16.2501% change) + iteration 11: trace = 0.007074915363770582 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006842447679345932 (3.34069% change) + iteration 12: trace = 0.006842447679694962 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462857291975 (2.93596% change) + iteration 13: trace = 0.006644462857671457 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808909859432 (12.4482% change) + iteration 14: trace = 0.005865808909895473 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690964406135154 (3.02584% change) + iteration 15: trace = 0.005690964406057297 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359509169257815 (5.99893% change) + iteration 16: trace = 0.005359509169274026 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560608209853334 (16.1067% change) + iteration 17: trace = 0.004560608210045908 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220918100116 (3.05855% change) + iteration 18: trace = 0.004423220918380629 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004368098767370809 (1.25401% change) + iteration 19: trace = 0.004368098767612032 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725892430871452 (15.8687% change) + iteration 20: trace = 0.003725892430727341 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003276517527282185 (12.8349% change) + iteration 21: trace = 0.003276517527286905 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890899178432 (1.80545% change) + iteration 22: trace = 0.003217890899224521 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003089917728431033 (4.05761% change) + iteration 23: trace = 0.00308991772837575 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002789089266631641 (10.234% change) + iteration 24: trace = 0.002789089266665605 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710905815890919 (2.84304% change) + iteration 25: trace = 0.002710905816025316 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218652981606 (1.36254% change) + iteration 26: trace = 0.002674218653085053 (1.36254% change) large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438971014462638 (9.2016% change) + iteration 27: trace = 0.00243897101418743 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002034189826864542 (18.0982% change) + iteration 28: trace = 0.002034189826680963 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181583146438 (5.09195% change) + iteration 29: trace = 0.00193318158311731 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001907998976159604 (1.31119% change) + iteration 30: trace = 0.001907998976137667 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834919993063269 (3.90492% change) + iteration 31: trace = 0.001834919992973156 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001694173476510432 (7.97636% change) + iteration 32: trace = 0.001694173476481009 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001646416286560637 (2.85921% change) + iteration 33: trace = 0.001646416286594126 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001622123538393179 (1.48646% change) + iteration 34: trace = 0.001622123538409911 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001527366074325336 (6.01732% change) + iteration 35: trace = 0.001527366074187846 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.00133171788420354 (13.6861% change) + iteration 36: trace = 0.001331717884078498 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255606316228162 (5.88342% change) + iteration 37: trace = 0.001255606316206344 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184805823635 (1.88292% change) + iteration 38: trace = 0.001232184805808864 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191709709386529 (3.33967% change) + iteration 39: trace = 0.001191709709326486 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001116235433399129 (6.54039% change) + iteration 40: trace = 0.001116235433343584 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001082435949647599 (3.07454% change) + iteration 41: trace = 0.001082435949637508 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001071218450371559 (1.04172% change) + iteration 42: trace = 0.001071218450367125 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833573711885 (1.92124% change) + iteration 43: trace = 0.0010508335736839 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009876540752187157 (6.19866% change) + iteration 44: trace = 0.0009876540751538392 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353335329191517 (5.44159% change) + iteration 45: trace = 0.0009353335328938907 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009190905772535928 (1.75181% change) + iteration 46: trace = 0.0009190905772437036 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058436032386659 (1.45178% change) + iteration 47: trace = 0.000905843603222431 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679705371639546 (4.27024% change) + iteration 48: trace = 0.0008679705371183844 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163908944991696 (6.12453% change) + iteration 49: trace = 0.0008163908944664722 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0007981010810829556 (2.26571% change) + iteration 50: trace = 0.0007981010810677078 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0007920809420285585 (0.757164% change) + iteration 51: trace = 0.0007920809420144406 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831096983349729 (1.13907% change) + iteration 52: trace = 0.0007831096983125679 (1.13907% change) large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007615285021586937 (2.79434% change) + iteration 53: trace = 0.0007615285021321849 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452609270992502 (2.15924% change) + iteration 54: trace = 0.0007452609270916269 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399621295006832 (0.713536% change) + iteration 55: trace = 0.0007399621294992785 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354451060474361 (0.612309% change) + iteration 56: trace = 0.0007354451060435879 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218268493318061 (1.86901% change) + iteration 57: trace = 0.0007218268493139755 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978564989097587 (3.37686% change) + iteration 58: trace = 0.0006978564988941883 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862159288520401 (1.68208% change) + iteration 59: trace = 0.0006862159288480387 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814087151919372 (0.703002% change) + iteration 60: trace = 0.0006814087151884058 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006741507190451401 (1.07085% change) + iteration 61: trace = 0.0006741507190331585 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006599995940020362 (2.12137% change) + iteration 62: trace = 0.0006599995939844149 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513439268160724 (1.32012% change) + iteration 63: trace = 0.0006513439268069289 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488237794276031 (0.387665% change) + iteration 64: trace = 0.0006488237794213274 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006469461201572879 (0.289814% change) + iteration 65: trace = 0.0006469461201506114 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416681505362096 (0.81917% change) + iteration 66: trace = 0.0006416681505253159 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315484776349438 (1.58962% change) + iteration 67: trace = 0.0006315484776235052 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260136834575379 (0.880242% change) + iteration 68: trace = 0.0006260136834500561 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006237063576020632 (0.369255% change) + iteration 69: trace = 0.0006237063575952774 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229823627049681 (0.116147% change) + iteration 70: trace = 0.000622982362698102 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006191863133713059 (0.611197% change) + iteration 71: trace = 0.000619186313364607 (0.611197% change) large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006083344730560348 (1.76809% change) + iteration 72: trace = 0.0006083344730932953 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039819543703536 (0.71805% change) + iteration 73: trace = 0.0006039819543710813 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005953481798126799 (1.43977% change) + iteration 74: trace = 0.0005953481801432047 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790998596931895 (2.76697% change) + iteration 75: trace = 0.0005790998597027652 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005636615393384122 (2.70193% change) + iteration 76: trace = 0.0005636615393463743 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632767884742088 (0.0682825% change) + iteration 77: trace = 0.0005632767884744027 (0.0682825% change) large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624159234211975 (0.152948% change) + iteration 78: trace = 0.0005624159234418684 (0.152948% change) large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005573063060419916 (0.912658% change) + iteration 79: trace = 0.0005573063060502308 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534008786441685 (0.703233% change) + iteration 80: trace = 0.0005534008786522688 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005527445946543162 (0.118661% change) + iteration 81: trace = 0.0005527445946543649 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005523222163979377 (0.0764439% change) + iteration 82: trace = 0.0005523222163977794 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515161191542267 (0.146053% change) + iteration 83: trace = 0.0005515161191544412 (0.146053% change) large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490276985936896 (0.452217% change) + iteration 84: trace = 0.0005490276985994832 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005486976231178065 (0.0601381% change) + iteration 85: trace = 0.0005486976231184597 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.000548547139690023 (0.0274293% change) + iteration 86: trace = 0.0005485471396890583 (0.0274293% change) large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005479727715169625 (0.104762% change) + iteration 87: trace = 0.0005479727715172771 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475046960250568 (0.085456% change) + iteration 88: trace = 0.0005475046960302266 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473526468642252 (0.0277752% change) + iteration 89: trace = 0.0005473526468642161 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472800290374552 (0.013268% change) + iteration 90: trace = 0.00054728002903556 (0.013268% change) large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005462881158373021 (0.181409% change) + iteration 91: trace = 0.0005462881158370557 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461207310099491 (0.0306451% change) + iteration 92: trace = 0.0005461207310181135 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.000545850569790862 (0.0494814% change) + iteration 93: trace = 0.0005458505697906501 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457798750599606 (0.0129521% change) + iteration 94: trace = 0.0005457798750565977 (0.0129521% change) large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005452882561277402 (0.090117% change) + iteration 95: trace = 0.0005452882561276674 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451436125004581 (0.0265296% change) + iteration 96: trace = 0.0005451436125144657 (0.0265296% change) large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.000544635377254499 (0.0932731% change) + iteration 97: trace = 0.000544635377254154 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005446247544131938 (0.00195047% change) + iteration 98: trace = 0.0005446247544128046 (0.00195047% change) large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005441711389165505 (0.0833242% change) + iteration 99: trace = 0.0005441711389171624 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005441562712526624 (0.0027322% change) + iteration 100: trace = 0.0005441562712541294 (0.0027322% change) large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440282539108269 (0.0235286% change) + iteration 101: trace = 0.0005440282539105394 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005440227592215187 (0.00101001% change) + iteration 102: trace = 0.0005440227592213788 (0.00101001% change) large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.000543911490776917 (0.020455% change) + iteration 103: trace = 0.0005439114907770141 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005439052442093183 (0.00114846% change) + iteration 104: trace = 0.0005439052442100647 (0.00114846% change) large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438406201691981 (0.0118822% change) + iteration 105: trace = 0.0005438406201691164 (0.0118822% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438370058018202 (0.000664603% change) + iteration 106: trace = 0.000543837005801703 (0.000664603% change) large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0005437529695585424 (0.0154537% change) + iteration 107: trace = 0.00054375296955855 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437511838183545 (0.000328411% change) + iteration 108: trace = 0.0005437511838184973 (0.000328411% change) large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005436886018597631 (0.01151% change) + iteration 109: trace = 0.0005436886018592874 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005436852056603425 (0.000624661% change) + iteration 110: trace = 0.0005436852056603181 (0.000624661% change) large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.000543631575192658 (0.00986474% change) + iteration 111: trace = 0.0005436315751932743 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436284957862889 (0.000566453% change) + iteration 112: trace = 0.0005436284957862489 (0.000566453% change) large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005436169070743091 (0.00213176% change) + iteration 113: trace = 0.0005436169070741383 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005436159200036327 (0.000181575% change) + iteration 114: trace = 0.0005436159200036246 (0.000181575% change) large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436003612565019 (0.00286213% change) + iteration 115: trace = 0.0005436003612569011 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435990227288805 (0.000246234% change) + iteration 116: trace = 0.0005435990227288941 (0.000246234% change) large trace change predicted (0.000702071%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435952063255064 (0.000702065% change) + iteration 117: trace = 0.0005435952063252014 (0.000702065% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435933071971904 (0.000349365% change) - large trace change predicted (0.000866677%) + iteration 118: trace = 0.000543593307197188 (0.000349365% change) + large trace change predicted (0.000866676%) linmin: converged after 2 iterations. - iteration 119: trace = 0.000543588596021889 (0.000866677% change) + iteration 119: trace = 0.0005435885960222154 (0.000866676% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.000543587425668311 (0.000215302% change) + iteration 120: trace = 0.0005435874256683233 (0.000215302% change) large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005435826997823042 (0.000869392% change) + iteration 121: trace = 0.000543582699781906 (0.000869392% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435806840891893 (0.000370817% change) + iteration 122: trace = 0.0005435806840891874 (0.000370817% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005435794453871397 (0.000227878% change) + iteration 123: trace = 0.0005435794453873955 (0.000227878% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435780840457415 (0.000250441% change) + iteration 124: trace = 0.0005435780840457295 (0.000250441% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005435754863204967 (0.000477895% change) + iteration 125: trace = 0.000543575486320234 (0.000477895% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005435742829779346 (0.000221376% change) + iteration 126: trace = 0.0005435742829779317 (0.000221376% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435740401791636 (4.46671e-05% change) + iteration 127: trace = 0.0005435740401792553 (4.46671e-05% change) large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005435728593115377 (0.000217242% change) + iteration 128: trace = 0.00054357285931154 (0.000217242% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435727903467334 (1.26873e-05% change) + iteration 129: trace = 0.0005435727903467191 (1.26873e-05% change) large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005435721077078836 (0.000125584% change) + iteration 130: trace = 0.000543572107707884 (0.000125584% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435720964946919 (2.06287e-06% change) + iteration 131: trace = 0.0005435720964946922 (2.06287e-06% change) large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435719898524396 (1.96188e-05% change) + iteration 132: trace = 0.0005435719898524418 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435719753635353 (2.6655e-06% change) + iteration 133: trace = 0.0005435719753635306 (2.6655e-06% change) large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435717431546864 (4.27191e-05% change) + iteration 134: trace = 0.0005435717431546833 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005435717316753489 (2.11183e-06% change) + iteration 135: trace = 0.0005435717316753523 (2.11183e-06% change) large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005435716196483994 (2.06094e-05% change) + iteration 136: trace = 0.0005435716196484009 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435716102019987 (1.73784e-06% change) + iteration 137: trace = 0.0005435716102019974 (1.73784e-06% change) large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435714959753419 (2.10141e-05% change) + iteration 138: trace = 0.0005435714959753418 (2.10141e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435714921653785 (7.00913e-07% change) + iteration 139: trace = 0.0005435714921653861 (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: 14.925760746002197 -total elapsed time for run: 15.03130030632019 +elapsed time for k point: 0.5866096019744873 +total elapsed time for run: 0.5946063995361328 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -71114,342 +71106,342 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.17374563217163086 +elapsed time for initialization: 0.00798344612121582 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 = 0.01396277298196031 (199.998% change) + iteration 1: trace = 0.01396277298196033 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327673301526952 (5.0371% change) + iteration 2: trace = 0.01327673301526951 (5.0371% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313400658270512 (1.08082% change) + iteration 3: trace = 0.01313400658270432 (1.08082% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01142972906089904 (13.8764% change) + iteration 4: trace = 0.01142972906104933 (13.8764% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057309468687932 (7.78659% change) + iteration 5: trace = 0.01057309468693538 (7.78659% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01012016037562604 (4.3776% change) + iteration 6: trace = 0.0101201603756017 (4.3776% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.00988189470015354 (2.38241% change) + iteration 7: trace = 0.009881894700053051 (2.38241% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008856077207293008 (10.9491% change) + iteration 8: trace = 0.00885607720705632 (10.9491% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008528897112091316 (3.76394% change) + iteration 9: trace = 0.008528897111972716 (3.76394% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008344493547064824 (2.18573% change) + iteration 10: trace = 0.008344493546845197 (2.18573% change) large trace change predicted (6.06381%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007099225571348929 (16.1265% change) + iteration 11: trace = 0.007099225570948416 (16.1265% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006865992373916016 (3.3402% change) + iteration 12: trace = 0.006865992373597553 (3.3402% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006670707163359137 (2.88527% change) + iteration 13: trace = 0.006670707163035109 (2.88527% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005899156603844815 (12.2762% change) + iteration 14: trace = 0.005899156603813828 (12.2762% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005725769822090341 (2.98302% change) + iteration 15: trace = 0.005725769822149585 (2.98302% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005394233041198144 (5.96289% change) + iteration 16: trace = 0.005394233041190392 (5.96289% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004591812089426319 (16.0708% change) + iteration 17: trace = 0.004591812089242466 (16.0708% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004453132510518065 (3.06646% change) + iteration 18: trace = 0.004453132510259235 (3.06646% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.00439844123983224 (1.23574% change) + iteration 19: trace = 0.004398441239604665 (1.23574% change) large trace change predicted (8.74475%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003757498063057178 (15.7172% change) + iteration 20: trace = 0.003757498063109343 (15.7172% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.00330704962497418 (12.7524% change) + iteration 21: trace = 0.003307049624936356 (12.7524% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003248169195365587 (1.79644% change) + iteration 22: trace = 0.003248169195299319 (1.79644% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003119780808145288 (4.03233% change) + iteration 23: trace = 0.003119780808133749 (4.03233% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002818482765282546 (10.1477% change) + iteration 24: trace = 0.002818482765215695 (10.1477% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002740289464262866 (2.81333% change) + iteration 25: trace = 0.002740289464141568 (2.81333% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002703514636492719 (1.35107% change) + iteration 26: trace = 0.002703514636392346 (1.35107% change) large trace change predicted (6.74778%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002467359186283343 (9.13406% change) + iteration 27: trace = 0.002467359186413845 (9.13406% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002062259933119868 (17.8867% change) + iteration 28: trace = 0.002062259933219685 (17.8867% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001961187580392719 (5.02417% change) + iteration 29: trace = 0.001961187580404255 (5.02417% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001935785449801616 (1.30369% change) + iteration 30: trace = 0.001935785449801569 (1.30369% change) large trace change predicted (3.47972%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001861930146339076 (3.88946% change) + iteration 31: trace = 0.001861930146355995 (3.88946% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001721746455463286 (7.82346% change) + iteration 32: trace = 0.001721746455485536 (7.82346% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001674547855835646 (2.77942% change) + iteration 33: trace = 0.001674547855851388 (2.77942% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001650063402957579 (1.47292% change) + iteration 34: trace = 0.001650063402980351 (1.47292% change) large trace change predicted (5.17495%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001553854523947556 (6.0057% change) + iteration 35: trace = 0.001553854524022604 (6.0057% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001358699736245246 (13.4009% change) + iteration 36: trace = 0.001358699736366646 (13.4009% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001283533375593248 (5.68961% change) + iteration 37: trace = 0.001283533375703737 (5.68961% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001259889740991772 (1.8592% change) + iteration 38: trace = 0.001259889741089448 (1.8592% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001218118516413135 (3.37135% change) + iteration 39: trace = 0.001218118516480748 (3.37135% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001141570259086005 (6.488% change) + iteration 40: trace = 0.00114157025911394 (6.488% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001107914320236318 (2.99232% change) + iteration 41: trace = 0.001107914320254565 (2.99232% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001096696612114239 (1.01766% change) + iteration 42: trace = 0.001096696612133548 (1.01766% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001076085113472459 (1.89725% change) + iteration 43: trace = 0.001076085113502225 (1.89725% change) large trace change predicted (5.44733%) linmin: converged after 4 iterations. - iteration 44: trace = 0.001012315861074462 (6.10699% change) + iteration 44: trace = 0.001012315861114768 (6.10699% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.000959684382235147 (5.33788% change) + iteration 45: trace = 0.0009596843822505005 (5.33788% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.000943354237015166 (1.71622% change) + iteration 46: trace = 0.0009433542370224519 (1.71622% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009300901235595421 (1.41601% change) + iteration 47: trace = 0.0009300901235734737 (1.41601% change) large trace change predicted (3.90141%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008922288348162437 (4.15529% change) + iteration 48: trace = 0.0008922288348570313 (4.15529% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008402236786248237 (6.00365% change) + iteration 49: trace = 0.0008402236786578302 (6.00365% change) linmin: converged after 3 iterations. - iteration 50: trace = 0.0008215818528832003 (2.24356% change) + iteration 50: trace = 0.0008215818528999196 (2.24356% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0008154335389685196 (0.751161% change) + iteration 51: trace = 0.0008154335389818812 (0.751161% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0008063590029084615 (1.11907% change) + iteration 52: trace = 0.0008063590029244228 (1.11907% change) large trace change predicted (2.62064%) linmin: converged after 3 iterations. - iteration 53: trace = 0.000784679285628749 (2.72523% change) + iteration 53: trace = 0.0007846792856483527 (2.72523% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007683178497659083 (2.10708% change) + iteration 54: trace = 0.0007683178497783137 (2.10708% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007629615245081469 (0.699588% change) + iteration 55: trace = 0.0007629615245174975 (0.699588% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007583989713872566 (0.599799% change) + iteration 56: trace = 0.0007583989713973156 (0.599799% change) large trace change predicted (1.77635%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007447092847867087 (1.82152% change) + iteration 57: trace = 0.0007447092848044922 (1.82152% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0007205764148131018 (3.29395% change) + iteration 58: trace = 0.0007205764148383024 (3.29395% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0007087748391318638 (1.65132% change) + iteration 59: trace = 0.0007087748391560633 (1.65132% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0007038858193829798 (0.692172% change) + iteration 60: trace = 0.0007038858194064602 (0.692172% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006965316867013873 (1.05028% change) + iteration 61: trace = 0.0006965316867242302 (1.05028% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.000682131063403791 (2.08907% change) + iteration 62: trace = 0.0006821310634198105 (2.08907% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.000673227250291219 (1.31387% change) + iteration 63: trace = 0.0006732272502985142 (1.31387% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006706397275826058 (0.385086% change) + iteration 64: trace = 0.0006706397275878437 (0.385086% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.000668766495541807 (0.279711% change) + iteration 65: trace = 0.0006687664955478974 (0.279711% change) large trace change predicted (0.773811%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006635582625713897 (0.781826% change) + iteration 66: trace = 0.0006635582625822932 (0.781826% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006532764523630681 (1.56159% change) + iteration 67: trace = 0.000653276452373635 (1.56159% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006474716356827301 (0.892535% change) + iteration 68: trace = 0.0006474716356873236 (0.892535% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006450938580197538 (0.367916% change) + iteration 69: trace = 0.0006450938580232731 (0.367916% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006443641358044016 (0.113183% change) + iteration 70: trace = 0.0006443641358080733 (0.113183% change) large trace change predicted (0.596167%) linmin: converged after 3 iterations. - iteration 71: trace = 0.000640525077187094 (0.59757% change) + iteration 71: trace = 0.0006405250771908999 (0.59757% change) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006341861459371877 (0.994567% change) + iteration 72: trace = 0.000634186145983554 (0.994567% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006251090623055692 (1.44161% change) + iteration 73: trace = 0.000625109062304795 (1.44161% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0006222593712666321 (0.456912% change) + iteration 74: trace = 0.0006222593712733549 (0.456912% change) large trace change predicted (3.61349%) linmin: converged after 3 iterations. - iteration 75: trace = 0.000599853047422651 (3.66682% change) + iteration 75: trace = 0.0005998530474187711 (3.66682% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005843776721892269 (2.61357% change) + iteration 76: trace = 0.0005843776721953989 (2.61357% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005836056887256307 (0.132191% change) + iteration 77: trace = 0.0005836056887260537 (0.132191% change) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005831765145365822 (0.0735654% change) + iteration 78: trace = 0.0005831765145370874 (0.0735654% change) large trace change predicted (0.940528%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005777134988161396 (0.941177% change) + iteration 79: trace = 0.0005777134988146979 (0.941177% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005735210833033399 (0.728334% change) + iteration 80: trace = 0.0005735210833030972 (0.728334% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005729501811560183 (0.0995929% change) + iteration 81: trace = 0.0005729501811576153 (0.0995929% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005724824656890279 (0.0816662% change) + iteration 82: trace = 0.0005724824656891616 (0.0816662% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005716748811385896 (0.141167% change) + iteration 83: trace = 0.0005716748811391363 (0.141167% change) large trace change predicted (0.473833%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005689973367348973 (0.469468% change) + iteration 84: trace = 0.000568997336733901 (0.469468% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005688164359378014 (0.031798% change) + iteration 85: trace = 0.0005688164359380995 (0.031798% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005685241086948509 (0.0514054% change) + iteration 86: trace = 0.0005685241086939711 (0.0514054% change) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005680601706818471 (0.0816372% change) + iteration 87: trace = 0.0005680601706822806 (0.0816372% change) linmin: converged after 4 iterations. - iteration 88: trace = 0.0005674452625847519 (0.108306% change) + iteration 88: trace = 0.0005674452625843014 (0.108306% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005673892515685824 (0.00987122% change) + iteration 89: trace = 0.0005673892515686887 (0.00987122% change) large trace change predicted (0.0466111%) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005671245107265056 (0.0466704% change) + iteration 90: trace = 0.0005671245107250311 (0.0466704% change) large trace change predicted (0.149567%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005662735341356239 (0.150164% change) + iteration 91: trace = 0.0005662735341360785 (0.150164% change) linmin: converged after 4 iterations. - iteration 92: trace = 0.0005659201341644 (0.0624275% change) + iteration 92: trace = 0.0005659201341635256 (0.0624275% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005658242203232565 (0.0169497% change) + iteration 93: trace = 0.0005658242203237851 (0.0169497% change) large trace change predicted (0.0719274%) linmin: converged after 3 iterations. - iteration 94: trace = 0.0005654172724862558 (0.0719471% change) + iteration 94: trace = 0.0005654172724847123 (0.0719471% change) linmin: converged after 2 iterations. - iteration 95: trace = 0.0005652372676748471 (0.0318408% change) + iteration 95: trace = 0.0005652372676749006 (0.0318408% change) large trace change predicted (0.0910646%) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005647224630764961 (0.0911191% change) + iteration 96: trace = 0.0005647224630737253 (0.0911191% change) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005645479868322593 (0.0309007% change) + iteration 97: trace = 0.0005645479868324312 (0.0309007% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005643908579165657 (0.0278366% change) + iteration 98: trace = 0.0005643908579148861 (0.0278366% change) linmin: converged after 2 iterations. - iteration 99: trace = 0.0005641061419382308 (0.0504593% change) + iteration 99: trace = 0.0005641061419384062 (0.0504593% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005639955171002747 (0.0196126% change) + iteration 100: trace = 0.0005639955170992458 (0.0196126% change) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005639228619948146 (0.012883% change) + iteration 101: trace = 0.0005639228619948543 (0.012883% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005638118885827305 (0.0196808% change) + iteration 102: trace = 0.0005638118885826053 (0.0196808% change) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005638049972376717 (0.00122228% change) + iteration 103: trace = 0.0005638049972377037 (0.00122228% change) large trace change predicted (0.0112905%) linmin: converged after 3 iterations. - iteration 104: trace = 0.0005637413480909509 (0.0112899% change) + iteration 104: trace = 0.000563741348090594 (0.0112899% change) linmin: converged after 2 iterations. - iteration 105: trace = 0.0005637272110879312 (0.00250774% change) + iteration 105: trace = 0.0005637272110879502 (0.00250774% change) large trace change predicted (0.0167509%) linmin: converged after 3 iterations. - iteration 106: trace = 0.0005636328809173329 (0.0167347% change) + iteration 106: trace = 0.0005636328809173493 (0.0167347% change) linmin: converged after 2 iterations. - iteration 107: trace = 0.0005636302139017894 (0.000473184% change) + iteration 107: trace = 0.0005636302139017446 (0.000473184% change) large trace change predicted (0.011255%) linmin: converged after 3 iterations. - iteration 108: trace = 0.0005635668014342314 (0.0112514% change) + iteration 108: trace = 0.0005635668014338545 (0.0112514% change) linmin: converged after 2 iterations. - iteration 109: trace = 0.0005635622082828341 (0.000815018% change) + iteration 109: trace = 0.0005635622082828396 (0.000815018% change) large trace change predicted (0.0100084%) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005635057669609862 (0.0100156% change) + iteration 110: trace = 0.0005635057669610017 (0.0100156% change) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005635037764395068 (0.00035324% change) + iteration 111: trace = 0.00056350377643951 (0.00035324% change) large trace change predicted (0.0026277%) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005634889662202358 (0.00262827% change) + iteration 112: trace = 0.0005634889662202387 (0.00262827% change) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005634882607326908 (0.0001252% change) + iteration 113: trace = 0.0005634882607326309 (0.0001252% change) large trace change predicted (0.00291264%) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005634718475843487 (0.00291282% change) + iteration 114: trace = 0.0005634718475843461 (0.00291282% change) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005634714736823217 (6.63568e-05% change) + iteration 115: trace = 0.0005634714736823189 (6.63568e-05% change) large trace change predicted (0.000998649%) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005634658467070847 (0.000998631% change) + iteration 116: trace = 0.0005634658467070874 (0.000998631% change) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005634622717781715 (0.000634456% change) + iteration 117: trace = 0.0005634622717779372 (0.000634456% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005634592314072815 (0.000539589% change) + iteration 118: trace = 0.000563459231407279 (0.000539589% change) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005634586824729545 (9.74222e-05% change) + iteration 119: trace = 0.0005634586824729336 (9.74222e-05% change) large trace change predicted (0.00131778%) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005634512572225861 (0.00131781% change) + iteration 120: trace = 0.0005634512572225874 (0.00131781% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005634495415996299 (0.000304485% change) + iteration 121: trace = 0.0005634495415996051 (0.000304485% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005634488966648234 (0.000114462% change) + iteration 122: trace = 0.0005634488966648238 (0.000114462% change) large trace change predicted (0.000368054%) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005634468229277085 (0.000368044% change) + iteration 123: trace = 0.0005634468229274942 (0.000368044% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005634443003502043 (0.000447706% change) + iteration 124: trace = 0.0005634443003502086 (0.000447706% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005634433325083359 (0.000171773% change) + iteration 125: trace = 0.0005634433325083211 (0.000171773% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005634428207723466 (9.0823e-05% change) + iteration 126: trace = 0.0005634428207723491 (9.0823e-05% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005634422976099442 (9.28511e-05% change) + iteration 127: trace = 0.0005634422976098976 (9.28511e-05% change) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005634420043699671 (5.20444e-05% change) + iteration 128: trace = 0.0005634420043699698 (5.20444e-05% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005634418467569304 (2.79733e-05% change) + iteration 129: trace = 0.0005634418467569279 (2.79733e-05% change) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005634418013849211 (8.05265e-06% change) + iteration 130: trace = 0.0005634418013849208 (8.05265e-06% change) large trace change predicted (3.45757e-05%) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005634416065711369 (3.45757e-05% change) + iteration 131: trace = 0.0005634416065711363 (3.45757e-05% change) linmin: converged after 1 iterations. - iteration 132: trace = 0.0005634415918236819 (2.61739e-06% change) + iteration 132: trace = 0.0005634415918236834 (2.61739e-06% change) large trace change predicted (2.99597e-05%) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005634414230192412 (2.99595e-05% change) + iteration 133: trace = 0.0005634414230192417 (2.99595e-05% change) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005634414058051536 (3.05517e-06% change) + iteration 134: trace = 0.0005634414058051545 (3.05517e-06% change) large trace change predicted (2.45802e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005634412673104865 (2.45801e-05% change) + iteration 135: trace = 0.0005634412673104861 (2.45801e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005634412596039256 (1.36777e-06% change) + iteration 136: trace = 0.0005634412596039244 (1.36777e-06% change) large trace change predicted (3.39941e-05%) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005634410680651487 (3.39945e-05% change) + iteration 137: trace = 0.0005634410680651449 (3.39945e-05% change) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005634410555334601 (2.22413e-06% change) + iteration 138: trace = 0.0005634410555334633 (2.22413e-06% change) large trace change predicted (8.09133e-06%) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005634410099435853 (8.09133e-06% change) + iteration 139: trace = 0.0005634410099435846 (8.09133e-06% change) resetting CG direction... linmin: converged after 2 iterations. - iteration 140: trace = 0.000563441003217511 (1.19375e-06% change) + iteration 140: trace = 0.0005634410032175119 (1.19375e-06% change) large trace change predicted (4.4635e-06%) linmin: converged after 2 iterations. - iteration 141: trace = 0.0005634409780683253 (4.4635e-06% change) + iteration 141: trace = 0.0005634409780683246 (4.4635e-06% change) linmin: converged after 2 iterations. - iteration 142: trace = 0.0005634409654746167 (2.23514e-06% change) + iteration 142: trace = 0.0005634409654746178 (2.23514e-06% change) large trace change predicted (1.00797e-05%) linmin: converged after 2 iterations. - iteration 143: trace = 0.0005634409086817542 (1.00796e-05% change) + iteration 143: trace = 0.0005634409086817554 (1.00796e-05% change) linmin: converged after 2 iterations. - iteration 144: trace = 0.0005634408822215101 (4.69619e-06% change) + iteration 144: trace = 0.0005634408822215138 (4.69619e-06% change) linmin: converged after 2 iterations. - iteration 145: trace = 0.0005634408794977981 (4.83407e-07% change) + iteration 145: trace = 0.0005634408794977988 (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: 16.036534309387207 -total elapsed time for run: 16.210456132888794 +elapsed time for k point: 0.6107361316680908 +total elapsed time for run: 0.6187536716461182 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -71529,332 +71521,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.11424422264099121 +elapsed time for initialization: 0.007958173751831055 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 = 0.01396271777790279 (199.998% change) + iteration 1: trace = 0.01396271777790278 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684378988493 (5.03587% change) + iteration 2: trace = 0.01327684378988491 (5.03587% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313325505801896 (1.08738% change) + iteration 3: trace = 0.01313325505801895 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143107373087056 (13.859% change) + iteration 4: trace = 0.01143107373086868 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.0105716917720197 (7.81158% change) + iteration 5: trace = 0.01057169177201445 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490408595862 (4.41627% change) + iteration 6: trace = 0.0101149040859585 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993404167896 (2.38007% change) + iteration 7: trace = 0.00987699340416227 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068608249009 (11.0124% change) + iteration 8: trace = 0.00884606860824064 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042221226631 (3.78995% change) + iteration 9: trace = 0.008517042221224161 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008326268739399675 (2.26527% change) + iteration 10: trace = 0.008326268739395114 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074915363949338 (16.2501% change) + iteration 11: trace = 0.007074915363933865 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006842447679850567 (3.34069% change) + iteration 12: trace = 0.006842447679840275 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462857852558 (2.93596% change) + iteration 13: trace = 0.006644462857835163 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808909947778 (12.4482% change) + iteration 14: trace = 0.005865808909957482 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690964406063527 (3.02584% change) + iteration 15: trace = 0.005690964406083124 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359509169335739 (5.99893% change) + iteration 16: trace = 0.005359509169349666 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560608210191721 (16.1067% change) + iteration 17: trace = 0.004560608210193097 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220918551189 (3.05855% change) + iteration 18: trace = 0.004423220918540973 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004368098767771778 (1.25401% change) + iteration 19: trace = 0.004368098767766329 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725892430793943 (15.8687% change) + iteration 20: trace = 0.003725892430839478 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003276517527378307 (12.8349% change) + iteration 21: trace = 0.003276517527389678 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890899324664 (1.80545% change) + iteration 22: trace = 0.003217890899329299 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003089917728461154 (4.05761% change) + iteration 23: trace = 0.003089917728489956 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002789089266770034 (10.234% change) + iteration 24: trace = 0.002789089266780188 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.00271090581614276 (2.84304% change) + iteration 25: trace = 0.00271090581613373 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218653196001 (1.36254% change) + iteration 26: trace = 0.002674218653191085 (1.36254% change) large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438971014238784 (9.2016% change) + iteration 27: trace = 0.002438971014284506 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002034189826722568 (18.0982% change) + iteration 28: trace = 0.002034189826756354 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181583173824 (5.09195% change) + iteration 29: trace = 0.001933181583190773 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001907998976199941 (1.31119% change) + iteration 30: trace = 0.001907998976217171 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834919993046496 (3.90492% change) + iteration 31: trace = 0.001834919993070733 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001694173476539198 (7.97636% change) + iteration 32: trace = 0.001694173476542283 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001646416286639807 (2.85921% change) + iteration 33: trace = 0.001646416286630099 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001622123538454886 (1.48646% change) + iteration 34: trace = 0.001622123538448057 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.0015273660742384 (6.01732% change) + iteration 35: trace = 0.001527366074256373 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331717884091911 (13.6861% change) + iteration 36: trace = 0.0013317178840964 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255606316197076 (5.88342% change) + iteration 37: trace = 0.001255606316180671 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184805805843 (1.88292% change) + iteration 38: trace = 0.001232184805791 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191709709356282 (3.33967% change) + iteration 39: trace = 0.001191709709358326 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001116235433397763 (6.54039% change) + iteration 40: trace = 0.001116235433406969 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001082435949683927 (3.07454% change) + iteration 41: trace = 0.001082435949684928 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001071218450411151 (1.04172% change) + iteration 42: trace = 0.001071218450410519 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833573729051 (1.92124% change) + iteration 43: trace = 0.00105083357373059 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009876540752039222 (6.19866% change) + iteration 44: trace = 0.0009876540752102262 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353335329453021 (5.44159% change) + iteration 45: trace = 0.0009353335329499097 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009190905772947226 (1.75181% change) + iteration 46: trace = 0.000919090577298125 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058436032717036 (1.45178% change) + iteration 47: trace = 0.000905843603273992 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679705371620204 (4.27024% change) + iteration 48: trace = 0.0008679705371615349 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163908945098342 (6.12453% change) + iteration 49: trace = 0.0008163908945100204 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0007981010811138573 (2.26571% change) + iteration 50: trace = 0.0007981010811161395 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0007920809420618214 (0.757164% change) + iteration 51: trace = 0.0007920809420649967 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831096983610429 (1.13907% change) + iteration 52: trace = 0.0007831096983647927 (1.13907% change) large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007615285021806699 (2.79434% change) + iteration 53: trace = 0.0007615285021828592 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452609271391329 (2.15924% change) + iteration 54: trace = 0.0007452609271387472 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399621295468081 (0.713536% change) + iteration 55: trace = 0.0007399621295458268 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354451060916182 (0.612309% change) + iteration 56: trace = 0.0007354451060907106 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218268493620257 (1.86901% change) + iteration 57: trace = 0.0007218268493612014 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978564989355831 (3.37686% change) + iteration 58: trace = 0.0006978564989325314 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862159288848806 (1.68208% change) + iteration 59: trace = 0.0006862159288805176 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814087152252336 (0.703002% change) + iteration 60: trace = 0.0006814087152212044 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.000674150719073446 (1.07085% change) + iteration 61: trace = 0.0006741507190712502 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006599995940308902 (2.12137% change) + iteration 62: trace = 0.0006599995940315679 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513439268552154 (1.32012% change) + iteration 63: trace = 0.0006513439268566425 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488237794697233 (0.387665% change) + iteration 64: trace = 0.0006488237794711058 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006469461201987571 (0.289814% change) + iteration 65: trace = 0.0006469461201998233 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416681505726042 (0.81917% change) + iteration 66: trace = 0.000641668150572701 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315484776710645 (1.58962% change) + iteration 67: trace = 0.0006315484776716236 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260136834987559 (0.880242% change) + iteration 68: trace = 0.0006260136835007131 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006237063576440872 (0.369255% change) + iteration 69: trace = 0.0006237063576462207 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229823627468336 (0.116147% change) + iteration 70: trace = 0.0006229823627488954 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006191863134131451 (0.611197% change) + iteration 71: trace = 0.0006191863134151354 (0.611197% change) large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006083344731421098 (1.76809% change) + iteration 72: trace = 0.0006083344731401935 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039819544211147 (0.71805% change) + iteration 73: trace = 0.0006039819544209308 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005953481801856599 (1.43977% change) + iteration 74: trace = 0.0005953481801605506 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790998597530178 (2.76697% change) + iteration 75: trace = 0.0005790998597500234 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005636615393937976 (2.70193% change) + iteration 76: trace = 0.0005636615393927905 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632767885222335 (0.0682825% change) + iteration 77: trace = 0.0005632767885220651 (0.0682825% change) large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624159234887405 (0.152948% change) + iteration 78: trace = 0.0005624159234875018 (0.152948% change) large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005573063060985239 (0.912658% change) + iteration 79: trace = 0.0005573063060954887 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534008786990929 (0.703233% change) + iteration 80: trace = 0.000553400878698238 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005527445947014258 (0.118661% change) + iteration 81: trace = 0.0005527445947011943 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.000552322216445164 (0.0764439% change) + iteration 82: trace = 0.0005523222164455052 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515161192019065 (0.146053% change) + iteration 83: trace = 0.0005515161192017019 (0.146053% change) large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490276986459375 (0.452217% change) + iteration 84: trace = 0.0005490276986457492 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005486976231660303 (0.0601381% change) + iteration 85: trace = 0.0005486976231659771 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005485471397362772 (0.0274293% change) + iteration 86: trace = 0.0005485471397365855 (0.0274293% change) large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005479727715647271 (0.104762% change) + iteration 87: trace = 0.0005479727715648155 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475046960766316 (0.085456% change) + iteration 88: trace = 0.0005475046960763269 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473526469117029 (0.0277752% change) + iteration 89: trace = 0.0005473526469117263 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472800290826607 (0.013268% change) + iteration 90: trace = 0.0005472800290830159 (0.013268% change) large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005462881158843215 (0.181409% change) + iteration 91: trace = 0.0005462881158843291 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461207310638469 (0.0306451% change) + iteration 92: trace = 0.000546120731063249 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005458505698378529 (0.0494814% change) + iteration 93: trace = 0.0005458505698378125 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457798751033381 (0.0129521% change) + iteration 94: trace = 0.0005457798751037792 (0.0129521% change) large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.000545288256175002 (0.090117% change) + iteration 95: trace = 0.0005452882561750283 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451436125592623 (0.0265296% change) + iteration 96: trace = 0.0005451436125581359 (0.0265296% change) large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005446353773013098 (0.0932731% change) + iteration 97: trace = 0.0005446353773013606 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005446247544599609 (0.00195047% change) + iteration 98: trace = 0.0005446247544600126 (0.00195047% change) large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.0005441711389643854 (0.0833242% change) + iteration 99: trace = 0.0005441711389644642 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005441562713011943 (0.0027322% change) + iteration 100: trace = 0.0005441562713011815 (0.0027322% change) large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440282539577455 (0.0235286% change) + iteration 101: trace = 0.000544028253957792 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005440227592686041 (0.00101001% change) + iteration 102: trace = 0.0005440227592686366 (0.00101001% change) large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005439114908242292 (0.020455% change) + iteration 103: trace = 0.0005439114908242543 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005439052442571621 (0.00114846% change) + iteration 104: trace = 0.0005439052442571294 (0.00114846% change) large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438406202163108 (0.0118822% change) + iteration 105: trace = 0.0005438406202163479 (0.0118822% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438370058488941 (0.000664603% change) + iteration 106: trace = 0.0005438370058489343 (0.000664603% change) large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.000543752969605734 (0.0154537% change) + iteration 107: trace = 0.0005437529696057512 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437511838656576 (0.000328411% change) + iteration 108: trace = 0.0005437511838656613 (0.000328411% change) large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005436886019064124 (0.01151% change) + iteration 109: trace = 0.0005436886019064777 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005436852057075105 (0.000624661% change) + iteration 110: trace = 0.0005436852057075125 (0.000624661% change) large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005436315752403894 (0.00986474% change) + iteration 111: trace = 0.0005436315752403465 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436284958334678 (0.000566453% change) + iteration 112: trace = 0.0005436284958334859 (0.000566453% change) large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005436169071213004 (0.00213176% change) + iteration 113: trace = 0.0005436169071213277 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005436159200508085 (0.000181575% change) + iteration 114: trace = 0.0005436159200508084 (0.000181575% change) large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436003613040285 (0.00286213% change) + iteration 115: trace = 0.0005436003613039895 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435990227760772 (0.000246234% change) + iteration 116: trace = 0.000543599022776076 (0.000246234% change) large trace change predicted (0.000702071%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435952063723431 (0.000702065% change) + iteration 117: trace = 0.0005435952063724004 (0.000702065% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435933072443747 (0.000349365% change) + iteration 118: trace = 0.0005435933072443776 (0.000349365% change) large trace change predicted (0.000866676%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005435885960693559 (0.000866676% change) + iteration 119: trace = 0.0005435885960693195 (0.000866677% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005435874257155064 (0.000215302% change) + iteration 120: trace = 0.0005435874257155041 (0.000215302% change) large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005435826998290416 (0.000869392% change) + iteration 121: trace = 0.0005435826998291144 (0.000869392% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435806841363679 (0.000370817% change) + iteration 122: trace = 0.0005435806841363681 (0.000370817% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005435794454345423 (0.000227878% change) + iteration 123: trace = 0.000543579445434515 (0.000227878% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435780840929133 (0.000250441% change) + iteration 124: trace = 0.0005435780840929188 (0.000250441% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005435754863673889 (0.000477895% change) + iteration 125: trace = 0.0005435754863674404 (0.000477895% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.000543574283025115 (0.000221376% change) + iteration 126: trace = 0.0005435742830251147 (0.000221376% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435740402264217 (4.46671e-05% change) + iteration 127: trace = 0.0005435740402264126 (4.46671e-05% change) large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005435728593587195 (0.000217242% change) + iteration 128: trace = 0.0005435728593587198 (0.000217242% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435727903938972 (1.26873e-05% change) + iteration 129: trace = 0.0005435727903939018 (1.26873e-05% change) large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005435721077550639 (0.000125584% change) + iteration 130: trace = 0.000543572107755064 (0.000125584% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435720965418716 (2.06287e-06% change) + iteration 131: trace = 0.0005435720965418713 (2.06287e-06% change) large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435719898996194 (1.96188e-05% change) + iteration 132: trace = 0.0005435719898996215 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435719754107097 (2.6655e-06% change) + iteration 133: trace = 0.0005435719754107114 (2.6655e-06% change) large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435717432018648 (4.27191e-05% change) + iteration 134: trace = 0.0005435717432018646 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005435717317225318 (2.11183e-06% change) + iteration 135: trace = 0.0005435717317225308 (2.11183e-06% change) large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005435716196955803 (2.06094e-05% change) + iteration 136: trace = 0.0005435716196955804 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435716102491758 (1.73784e-06% change) + iteration 137: trace = 0.0005435716102491774 (1.73784e-06% change) large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435714960225187 (2.10141e-05% change) + iteration 138: trace = 0.0005435714960225204 (2.10141e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435714922125636 (7.00911e-07% change) + iteration 139: trace = 0.0005435714922125628 (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: 10.322027921676636 -total elapsed time for run: 10.43646788597107 +elapsed time for k point: 0.587242603302002 +total elapsed time for run: 0.595233678817749 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -71934,331 +71926,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.13748788833618164 +elapsed time for initialization: 0.007956743240356445 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 = 0.01396274532346681 (199.998% change) + iteration 1: trace = 0.01396271777790278 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327678895732442 (5.03648% change) + iteration 2: trace = 0.01327684378988511 (5.03587% change) linmin: converged after 5 iterations. - iteration 3: trace = 0.01313363091101133 (1.0841% change) + iteration 3: trace = 0.01313325505801819 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.01143038892843357 (13.8678% change) + iteration 4: trace = 0.01143107373086955 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057238111590396 (7.79909% change) + iteration 5: trace = 0.01057169177201472 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011752134392836 (4.39693% change) + iteration 6: trace = 0.01011490408595278 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009879432781382317 (2.38125% change) + iteration 7: trace = 0.009876993404160024 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008851061110265412 (10.9807% change) + iteration 8: trace = 0.008846068608234508 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008522952954569507 (3.777% change) + iteration 9: trace = 0.008517042221212459 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.008335408563637261 (2.22494% change) - large trace change predicted (6.08184%) + iteration 10: trace = 0.00832626873937725 (2.26527% change) + large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007087003149811437 (16.1895% change) + iteration 11: trace = 0.007074915363913492 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006854146056769756 (3.34057% change) + iteration 12: trace = 0.006842447679819434 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006657474929944862 (2.91114% change) + iteration 13: trace = 0.006644462857804606 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005882487151458949 (12.3603% change) + iteration 14: trace = 0.005865808909907628 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005708413869126732 (3.00362% change) + iteration 15: trace = 0.005690964406030228 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005376848409038072 (5.98209% change) + iteration 16: trace = 0.005359509169289583 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004576121725483166 (16.0902% change) + iteration 17: trace = 0.004560608210151183 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004438061817300529 (3.06317% change) + iteration 18: trace = 0.00442322091850826 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004383166020863904 (1.24463% change) - large trace change predicted (8.78014%) + iteration 19: trace = 0.004368098767731044 (1.25401% change) + large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003741707625962468 (15.79% change) + iteration 20: trace = 0.00372589243079011 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003291730464672096 (12.7954% change) + iteration 21: trace = 0.003276517527354319 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003232963613330976 (1.80137% change) + iteration 22: trace = 0.003217890899296214 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.003104832650860507 (4.04339% change) + iteration 23: trace = 0.0030899177284504 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002803732823570167 (10.192% change) + iteration 24: trace = 0.002789089266740131 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002725499795014969 (2.8298% change) + iteration 25: trace = 0.002710905816097438 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002688778927662695 (1.35645% change) - large trace change predicted (6.77346%) + iteration 26: trace = 0.002674218653154006 (1.36254% change) + large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002453217044062932 (9.16227% change) + iteration 27: trace = 0.002438971014234987 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002048239458495249 (17.9932% change) + iteration 28: trace = 0.002034189826714587 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001947146666345405 (5.06048% change) + iteration 29: trace = 0.001933181583158478 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.001921857262743795 (1.30728% change) - large trace change predicted (3.48607%) + iteration 30: trace = 0.001907998976186337 (1.31119% change) + large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001848427637753061 (3.89518% change) + iteration 31: trace = 0.001834919993036708 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.001707910804402407 (7.90233% change) + iteration 32: trace = 0.001694173476497689 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001660392701795978 (2.82149% change) + iteration 33: trace = 0.001646416286582407 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.00163601239841142 (1.47921% change) - large trace change predicted (5.18152%) + iteration 34: trace = 0.001622123538401464 (1.48646% change) + large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001540609388946792 (6.00657% change) + iteration 35: trace = 0.001527366074215663 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001345179667105351 (13.5443% change) + iteration 36: trace = 0.001331717884045262 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001269484311269727 (5.79006% change) + iteration 37: trace = 0.001255606316122679 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001245954740368374 (1.87081% change) + iteration 38: trace = 0.001232184805735941 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001204877461275777 (3.35211% change) + iteration 39: trace = 0.001191709709315935 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001128884041444548 (6.51253% change) + iteration 40: trace = 0.001116235433373951 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001095136827422327 (3.03479% change) + iteration 41: trace = 0.001082435949649227 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001083916132202665 (1.02987% change) + iteration 42: trace = 0.001071218450373777 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001063426119037512 (1.90841% change) - large trace change predicted (5.48869%) + iteration 43: trace = 0.001050833573693442 (1.92124% change) + large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009999651606262207 (6.15113% change) + iteration 44: trace = 0.0009876540751756753 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009474780948363509 (5.39036% change) + iteration 45: trace = 0.0009353335329208806 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009311870209754286 (1.73432% change) + iteration 46: trace = 0.0009190905772703901 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009179318604942043 (1.43367% change) - large trace change predicted (3.95373%) + iteration 47: trace = 0.0009058436032446784 (1.45178% change) + large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008800680624236033 (4.21177% change) + iteration 48: trace = 0.0008679705371263634 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008282748496241889 (6.06356% change) + iteration 49: trace = 0.0008163908944770522 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.0008098098650128671 (2.25446% change) + iteration 50: trace = 0.0007981010810871514 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.000803727907667054 (0.753866% change) + iteration 51: trace = 0.000792080942037003 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007947097633189683 (1.12837% change) - large trace change predicted (2.65329%) + iteration 52: trace = 0.0007831096983365307 (1.13907% change) + large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007730802283003459 (2.75924% change) + iteration 53: trace = 0.0007615285021529722 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007567571125824832 (2.13397% change) + iteration 54: trace = 0.0007452609271087209 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007514269868695347 (0.706827% change) + iteration 55: trace = 0.0007399621295160553 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007468879959671537 (0.605879% change) - large trace change predicted (1.79868%) + iteration 56: trace = 0.0007354451060610017 (0.612309% change) + large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.00073323829387571 (1.8444% change) + iteration 57: trace = 0.0007218268493308208 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0007091847744003555 (3.33515% change) + iteration 58: trace = 0.0006978564989004995 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006974601200729702 (1.66704% change) + iteration 59: trace = 0.0006862159288481841 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006926125256631087 (0.697459% change) + iteration 60: trace = 0.0006814087151892633 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.0006853107694293103 (1.05982% change) + iteration 61: trace = 0.0006741507190405559 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.0006710414600158428 (2.10407% change) + iteration 62: trace = 0.0006599995940036245 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006622634864719859 (1.31672% change) + iteration 63: trace = 0.0006513439268303693 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.000659709824279411 (0.386341% change) + iteration 64: trace = 0.0006488237794450807 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006578341892949849 (0.284717% change) - large trace change predicted (0.792077%) + iteration 65: trace = 0.00064694612017347 (0.289814% change) + large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006525900725874763 (0.800369% change) + iteration 66: trace = 0.0006416681505451439 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.000642388961685999 (1.57549% change) + iteration 67: trace = 0.0006315484776447861 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006367222354566554 (0.886041% change) + iteration 68: trace = 0.0006260136834758105 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.0006343807372973155 (0.36842% change) + iteration 69: trace = 0.0006237063576216543 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006336539383712605 (0.114634% change) - large trace change predicted (0.602878%) + iteration 70: trace = 0.0006229823627242839 (0.116147% change) + large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006298361502404347 (0.604324% change) - large trace change predicted (1.59666%) + iteration 71: trace = 0.00061918631339057 (0.611197% change) + large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006197950784855538 (1.60705% change) + iteration 72: trace = 0.0006083344731223986 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006145237767925286 (0.854123% change) + iteration 73: trace = 0.0006039819543955261 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.000609435291222769 (0.83148% change) - large trace change predicted (3.28752%) + iteration 74: trace = 0.0005953481801894981 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005894510813689335 (3.3338% change) + iteration 75: trace = 0.0005790998597237172 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.000573895998218523 (2.67419% change) + iteration 76: trace = 0.0005636615393707346 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005734237191076151 (0.0823274% change) + iteration 77: trace = 0.0005632767884978534 (0.0682825% change) + large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005728368909269688 (0.10239% change) - large trace change predicted (0.937866%) + iteration 78: trace = 0.0005624159234675945 (0.152948% change) + large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005674860400195972 (0.93848% change) + iteration 79: trace = 0.0005573063060697906 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005634781462050233 (0.708757% change) + iteration 80: trace = 0.0005534008786762212 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005628279215195455 (0.115461% change) + iteration 81: trace = 0.0005527445946771431 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005624017587803822 (0.0757468% change) + iteration 82: trace = 0.0005523222164213667 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005615784927467394 (0.146491% change) - large trace change predicted (0.462977%) + iteration 83: trace = 0.0005515161191776518 (0.146053% change) + large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005590077500580899 (0.458821% change) + iteration 84: trace = 0.0005490276986239354 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005587368022629768 (0.0484812% change) + iteration 85: trace = 0.0005486976231422832 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005585444875551931 (0.0344255% change) - large trace change predicted (0.09806%) + iteration 86: trace = 0.0005485471397126648 (0.0274293% change) + large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005579974550874225 (0.0979869% change) + iteration 87: trace = 0.0005479727715412573 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005574604311120414 (0.0962876% change) + iteration 88: trace = 0.0005475046960546196 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005573550114442508 (0.0189125% change) + iteration 89: trace = 0.0005473526468879738 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005572367121219963 (0.0212274% change) - large trace change predicted (0.173746%) + iteration 90: trace = 0.0005472800290592304 (0.013268% change) + large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005562649121706465 (0.174548% change) + iteration 91: trace = 0.0005462881158605686 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.000556015545082571 (0.0448389% change) + iteration 92: trace = 0.0005461207310427088 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.0005558214414858337 (0.0349158% change) + iteration 93: trace = 0.000545850569814016 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005556746092447472 (0.0264207% change) - large trace change predicted (0.0768704%) + iteration 94: trace = 0.0005457798750798984 (0.0129521% change) + large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005552475305168484 (0.0768872% change) + iteration 95: trace = 0.0005452882561513524 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005549565391504256 (0.0524212% change) + iteration 96: trace = 0.0005451436125397295 (0.0265296% change) + large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005545759625785963 (0.0686012% change) + iteration 97: trace = 0.0005446353772777359 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.0005545580258696537 (0.00323436% change) - large trace change predicted (0.0788885%) + iteration 98: trace = 0.0005446247544363821 (0.00195047% change) + large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.00055411846426551 (0.0792948% change) + iteration 99: trace = 0.0005441711389408305 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005540827416458937 (0.00644696% change) - large trace change predicted (0.0221441%) + iteration 100: trace = 0.0005441562712779041 (0.0027322% change) + large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005539598645882885 (0.0221791% change) + iteration 101: trace = 0.0005440282539341561 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005539509641368791 (0.00160671% change) - large trace change predicted (0.0194904%) + iteration 102: trace = 0.0005440227592449945 (0.00101001% change) + large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005538429308002455 (0.0195042% change) + iteration 103: trace = 0.0005439114908006469 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005538212510818653 (0.00391449% change) - large trace change predicted (0.00948118%) - linmin: converged after 3 iterations. - iteration 105: trace = 0.0005537687493456982 (0.00948036% change) + iteration 104: trace = 0.0005439052442337781 (0.00114846% change) + large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 106: trace = 0.0005537545264203815 (0.00256842% change) - large trace change predicted (0.0139068%) + iteration 105: trace = 0.0005438406201927324 (0.0118822% change) + linmin: converged after 2 iterations. + iteration 106: trace = 0.0005438370058253132 (0.000664603% change) + large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.0005536775826951027 (0.0138959% change) + iteration 107: trace = 0.0005437529695821829 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.000553669971418078 (0.00137469% change) - large trace change predicted (0.0109183%) + iteration 108: trace = 0.0005437511838421435 (0.000328411% change) + large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005536095419715826 (0.0109149% change) + iteration 109: trace = 0.0005436886018828735 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005536073766916744 (0.000391121% change) - large trace change predicted (0.00997282%) + iteration 110: trace = 0.0005436852056839156 (0.000624661% change) + large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005535521304989175 (0.00997981% change) + iteration 111: trace = 0.0005436315752169877 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005535500119166871 (0.000382726% change) - large trace change predicted (0.00221526%) + iteration 112: trace = 0.0005436284958098709 (0.000566453% change) + large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005535377473214596 (0.00221565% change) + iteration 113: trace = 0.0005436169070977313 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005535371237610948 (0.00011265% change) - large trace change predicted (0.00299101%) + iteration 114: trace = 0.0005436159200272163 (0.000181575% change) + large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005535205665764986 (0.00299121% change) + iteration 115: trace = 0.0005436003612805528 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005535202706804489 (5.34571e-05% change) - large trace change predicted (0.00100099%) + iteration 116: trace = 0.0005435990227524811 (0.000246234% change) + large trace change predicted (0.000702071%) + linmin: converged after 2 iterations. + iteration 117: trace = 0.0005435952063488047 (0.000702065% change) + linmin: converged after 2 iterations. + iteration 118: trace = 0.0005435933072207798 (0.000349365% change) + large trace change predicted (0.000866676%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005535147301455126 (0.00100097% change) + iteration 119: trace = 0.0005435885960458573 (0.000866676% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005535144229078263 (5.55067e-05% change) - large trace change predicted (0.00104748%) + iteration 120: trace = 0.0005435874256919092 (0.000215302% change) + large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005535086249695093 (0.00104748% change) + iteration 121: trace = 0.0005435826998055212 (0.000869392% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005535083269111632 (5.38489e-05% change) - large trace change predicted (0.00126845%) + iteration 122: trace = 0.0005435806841127807 (0.000370817% change) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005535013059522839 (0.00126845% change) + iteration 123: trace = 0.0005435794454110303 (0.000227878% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005535011997656965 (1.91845e-05% change) - large trace change predicted (0.000431366%) + iteration 124: trace = 0.0005435780840693199 (0.000250441% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005534988122002893 (0.000431358% change) + iteration 125: trace = 0.0005435754863438494 (0.000477895% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005534985693850606 (4.38692e-05% change) - large trace change predicted (0.000714089%) + iteration 126: trace = 0.0005435742830015227 (0.000221376% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005534946171050815 (0.000714057% change) + iteration 127: trace = 0.0005435740402028591 (4.46671e-05% change) + large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005534945841831557 (5.94801e-06% change) - large trace change predicted (0.000246508%) + iteration 128: trace = 0.0005435728593351294 (0.000217242% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005534932198247533 (0.000246499% change) + iteration 129: trace = 0.0005435727903703103 (1.26873e-05% change) + large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 128: trace = 0.000553493132170315 (1.58366e-05% change) - large trace change predicted (0.000135235%) + iteration 130: trace = 0.0005435721077314741 (0.000125584% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005534923836579039 (0.000135234% change) + iteration 131: trace = 0.000543572096518282 (2.06287e-06% change) + large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 130: trace = 0.0005534923401820729 (7.85482e-06% change) - large trace change predicted (2.09979e-05%) + iteration 132: trace = 0.0005435719898760302 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005534922239600058 (2.0998e-05% change) + iteration 133: trace = 0.0005435719753871262 (2.6655e-06% change) + large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005534922081138478 (2.86294e-06% change) - large trace change predicted (4.04808e-05%) + iteration 134: trace = 0.0005435717431782754 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005534919840565487 (4.04807e-05% change) - linmin: converged after 1 iterations. - iteration 134: trace = 0.0005534919663682659 (3.19576e-06% change) - large trace change predicted (2.36162e-05%) + iteration 135: trace = 0.0005435717316989412 (2.11183e-06% change) + large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 135: trace = 0.0005534918356550618 (2.36161e-05% change) + iteration 136: trace = 0.0005435716196719897 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 136: trace = 0.0005534918255761885 (1.82096e-06% change) - large trace change predicted (2.26881e-05%) + iteration 137: trace = 0.000543571610225586 (1.73784e-06% change) + large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005534916999995888 (2.26881e-05% change) + iteration 138: trace = 0.0005435714959989322 (2.10141e-05% change) linmin: converged after 2 iterations. - 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: 9.150178909301758 -total elapsed time for run: 9.287856101989746 + iteration 139: trace = 0.0005435714921889735 (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: 0.5974340438842773 +total elapsed time for run: 0.605471134185791 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -72338,332 +72331,332 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.07953095436096191 +elapsed time for initialization: 0.008107900619506836 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 = 0.01396271777790278 (199.998% change) + iteration 1: trace = 0.0139627177779028 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684378988491 (5.03587% change) + iteration 2: trace = 0.01327684378988493 (5.03587% change) linmin: converged after 5 iterations. iteration 3: trace = 0.01313325505801898 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.0114310737308695 (13.859% change) + iteration 4: trace = 0.01143107373086652 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057169177201646 (7.81158% change) + iteration 5: trace = 0.01057169177201078 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490408595845 (4.41627% change) + iteration 6: trace = 0.01011490408595853 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993404164151 (2.38007% change) + iteration 7: trace = 0.009876993404159226 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068608242092 (11.0124% change) + iteration 8: trace = 0.008846068608236137 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042221224369 (3.78995% change) + iteration 9: trace = 0.008517042221222943 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.00832626873939284 (2.26527% change) + iteration 10: trace = 0.008326268739392689 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074915363951925 (16.2501% change) + iteration 11: trace = 0.007074915363947475 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006842447679848838 (3.34069% change) + iteration 12: trace = 0.006842447679844602 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462857865458 (2.93596% change) + iteration 13: trace = 0.006644462857865442 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808909926261 (12.4482% change) + iteration 14: trace = 0.005865808909925974 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690964406031785 (3.02584% change) + iteration 15: trace = 0.005690964406030207 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359509169313643 (5.99893% change) + iteration 16: trace = 0.005359509169316294 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560608210186273 (16.1067% change) + iteration 17: trace = 0.004560608210191163 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220918553953 (3.05855% change) + iteration 18: trace = 0.004423220918555635 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004368098767771484 (1.25401% change) + iteration 19: trace = 0.004368098767774342 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725892430766089 (15.8687% change) + iteration 20: trace = 0.003725892430785343 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003276517527371248 (12.8349% change) + iteration 21: trace = 0.003276517527378326 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890899321256 (1.80545% change) + iteration 22: trace = 0.003217890899326027 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.00308991772844423 (4.05761% change) + iteration 23: trace = 0.003089917728457939 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002789089266756519 (10.234% change) + iteration 24: trace = 0.002789089266763355 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710905816141527 (2.84304% change) + iteration 25: trace = 0.002710905816140304 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218653192085 (1.36254% change) + iteration 26: trace = 0.002674218653192409 (1.36254% change) large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438971014189333 (9.2016% change) + iteration 27: trace = 0.002438971014211682 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002034189826698968 (18.0982% change) + iteration 28: trace = 0.002034189826712717 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181583176571 (5.09195% change) + iteration 29: trace = 0.001933181583181567 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.00190799897620217 (1.31119% change) + iteration 30: trace = 0.001907998976207921 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834919993028385 (3.90492% change) + iteration 31: trace = 0.001834919993040527 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.00169417347652804 (7.97636% change) + iteration 32: trace = 0.001694173476528172 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001646416286642192 (2.85921% change) + iteration 33: trace = 0.00164641628663374 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001622123538455565 (1.48646% change) + iteration 34: trace = 0.001622123538448661 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001527366074215025 (6.01732% change) + iteration 35: trace = 0.001527366074223171 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331717884077404 (13.6861% change) + iteration 36: trace = 0.001331717884074668 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255606316203367 (5.88342% change) + iteration 37: trace = 0.001255606316186353 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184805812728 (1.88292% change) + iteration 38: trace = 0.00123218480579704 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191709709351213 (3.33967% change) + iteration 39: trace = 0.001191709709348205 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001116235433389698 (6.54039% change) + iteration 40: trace = 0.001116235433393041 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001082435949684311 (3.07454% change) + iteration 41: trace = 0.001082435949682115 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001071218450412578 (1.04172% change) + iteration 42: trace = 0.001071218450409275 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833573725574 (1.92124% change) + iteration 43: trace = 0.001050833573723999 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009876540751933365 (6.19866% change) + iteration 44: trace = 0.0009876540751955294 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353335329439094 (5.44159% change) + iteration 45: trace = 0.0009353335329446143 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009190905772966321 (1.75181% change) + iteration 46: trace = 0.0009190905772964061 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058436032717826 (1.45178% change) + iteration 47: trace = 0.0009058436032710833 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679705371545801 (4.27024% change) + iteration 48: trace = 0.0008679705371529364 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163908945060646 (6.12453% change) + iteration 49: trace = 0.000816390894504429 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.000798101081114812 (2.26571% change) + iteration 50: trace = 0.000798101081113959 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0007920809420631715 (0.757164% change) + iteration 51: trace = 0.0007920809420628415 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831096983602546 (1.13907% change) + iteration 52: trace = 0.0007831096983605813 (1.13907% change) large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007615285021775451 (2.79434% change) + iteration 53: trace = 0.0007615285021774638 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452609271389511 (2.15924% change) + iteration 54: trace = 0.0007452609271372272 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399621295476514 (0.713536% change) + iteration 55: trace = 0.0007399621295455399 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354451060917822 (0.612309% change) + iteration 56: trace = 0.0007354451060898546 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218268493590878 (1.86901% change) + iteration 57: trace = 0.0007218268493576563 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978564989339716 (3.37686% change) + iteration 58: trace = 0.0006978564989307491 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862159288864979 (1.68208% change) + iteration 59: trace = 0.0006862159288818381 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814087152271418 (0.703002% change) + iteration 60: trace = 0.0006814087152226172 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.000674150719073478 (1.07085% change) + iteration 61: trace = 0.0006741507190704368 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.000659999594029403 (2.12137% change) + iteration 62: trace = 0.0006599995940285961 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513439268553819 (1.32012% change) + iteration 63: trace = 0.0006513439268549323 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488237794704081 (0.387665% change) + iteration 64: trace = 0.0006488237794698901 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006469461201992004 (0.289814% change) + iteration 65: trace = 0.0006469461201985443 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416681505717652 (0.81917% change) + iteration 66: trace = 0.0006416681505707382 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315484776703385 (1.58962% change) + iteration 67: trace = 0.0006315484776695918 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260136834994107 (0.880242% change) + iteration 68: trace = 0.0006260136834993007 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.000623706357644955 (0.369255% change) + iteration 69: trace = 0.0006237063576449252 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229823627476594 (0.116147% change) + iteration 70: trace = 0.0006229823627475973 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006191863134140179 (0.611197% change) + iteration 71: trace = 0.0006191863134139081 (0.611197% change) large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006083344731425919 (1.76809% change) + iteration 72: trace = 0.0006083344731415858 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039819544212199 (0.71805% change) + iteration 73: trace = 0.000603981954420379 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005953481801851204 (1.43977% change) + iteration 74: trace = 0.00059534818017693 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790998597526523 (2.76697% change) + iteration 75: trace = 0.0005790998597506539 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005636615393937226 (2.70193% change) + iteration 76: trace = 0.0005636615393934356 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632767885226015 (0.0682825% change) + iteration 77: trace = 0.000563276788521786 (0.0682825% change) large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624159234891336 (0.152948% change) + iteration 78: trace = 0.0005624159234883064 (0.152948% change) large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005573063060984972 (0.912658% change) + iteration 79: trace = 0.00055730630609639 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534008786979551 (0.703233% change) + iteration 80: trace = 0.00055340087869916 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005527445947018674 (0.118661% change) + iteration 81: trace = 0.0005527445947010485 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005523222164449861 (0.0764439% change) + iteration 82: trace = 0.0005523222164451261 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515161192022787 (0.146053% change) + iteration 83: trace = 0.000551516119201459 (0.146053% change) large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490276986448244 (0.452217% change) + iteration 84: trace = 0.0005490276986455809 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005486976231663844 (0.0601381% change) + iteration 85: trace = 0.000548697623165681 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005485471397361475 (0.0274293% change) + iteration 86: trace = 0.0005485471397359496 (0.0274293% change) large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005479727715651105 (0.104762% change) + iteration 87: trace = 0.0005479727715644714 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475046960760042 (0.085456% change) + iteration 88: trace = 0.0005475046960759677 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473526469120577 (0.0277752% change) + iteration 89: trace = 0.0005473526469113653 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472800290825545 (0.013268% change) + iteration 90: trace = 0.0005472800290821931 (0.013268% change) large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005462881158847318 (0.181409% change) + iteration 91: trace = 0.0005462881158840343 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461207310630182 (0.0306451% change) + iteration 92: trace = 0.0005461207310628973 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.000545850569838275 (0.0494814% change) + iteration 93: trace = 0.0005458505698375711 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457798751032034 (0.0129521% change) + iteration 94: trace = 0.0005457798751028146 (0.0129521% change) large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005452882561753553 (0.090117% change) + iteration 95: trace = 0.0005452882561746697 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451436125577784 (0.0265296% change) + iteration 96: trace = 0.0005451436125578125 (0.0265296% change) large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005446353773016382 (0.0932731% change) + iteration 97: trace = 0.0005446353773009658 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.000544624754460285 (0.00195047% change) + iteration 98: trace = 0.0005446247544596131 (0.00195047% change) large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.000544171138964733 (0.0833242% change) + iteration 99: trace = 0.000544171138964205 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005441562713014224 (0.0027322% change) + iteration 100: trace = 0.0005441562713009068 (0.0027322% change) large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440282539580667 (0.0235286% change) + iteration 101: trace = 0.0005440282539574001 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005440227592689511 (0.00101001% change) + iteration 102: trace = 0.0005440227592682754 (0.00101001% change) large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005439114908245811 (0.020455% change) + iteration 103: trace = 0.0005439114908239274 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005439052442574365 (0.00114846% change) + iteration 104: trace = 0.0005439052442567925 (0.00114846% change) large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438406202166483 (0.0118822% change) + iteration 105: trace = 0.0005438406202159833 (0.0118822% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438370058492213 (0.000664603% change) + iteration 106: trace = 0.0005438370058485623 (0.000664603% change) large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.000543752969606081 (0.0154537% change) + iteration 107: trace = 0.0005437529696053936 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437511838659896 (0.000328411% change) + iteration 108: trace = 0.0005437511838653032 (0.000328411% change) large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005436886019066989 (0.01151% change) + iteration 109: trace = 0.0005436886019060305 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005436852057078555 (0.000624661% change) + iteration 110: trace = 0.0005436852057071648 (0.000624661% change) large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005436315752406818 (0.00986474% change) + iteration 111: trace = 0.0005436315752400133 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436284958338378 (0.000566453% change) + iteration 112: trace = 0.0005436284958331564 (0.000566453% change) large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005436169071216281 (0.00213176% change) + iteration 113: trace = 0.0005436169071209475 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005436159200511556 (0.000181575% change) + iteration 114: trace = 0.0005436159200504625 (0.000181575% change) large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436003613043309 (0.00286213% change) + iteration 115: trace = 0.000543600361303647 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435990227764261 (0.000246234% change) + iteration 116: trace = 0.0005435990227757318 (0.000246234% change) large trace change predicted (0.000702071%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435952063726551 (0.000702065% change) + iteration 117: trace = 0.0005435952063720037 (0.000702065% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435933072447255 (0.000349365% change) + iteration 118: trace = 0.0005435933072440354 (0.000349365% change) large trace change predicted (0.000866676%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005435885960696665 (0.000866677% change) + iteration 119: trace = 0.0005435885960689741 (0.000866677% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005435874257158562 (0.000215302% change) + iteration 120: trace = 0.0005435874257151635 (0.000215302% change) large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005435826998293409 (0.000869392% change) + iteration 121: trace = 0.0005435826998287078 (0.000869392% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435806841367159 (0.000370817% change) + iteration 122: trace = 0.0005435806841360211 (0.000370817% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005435794454348627 (0.000227878% change) + iteration 123: trace = 0.0005435794454341686 (0.000227878% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435780840932716 (0.000250441% change) + iteration 124: trace = 0.0005435780840925743 (0.000250441% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005435754863677042 (0.000477895% change) + iteration 125: trace = 0.0005435754863670571 (0.000477895% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005435742830254604 (0.000221376% change) + iteration 126: trace = 0.0005435742830247655 (0.000221376% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435740402267594 (4.46671e-05% change) + iteration 127: trace = 0.0005435740402260683 (4.46671e-05% change) large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005435728593590648 (0.000217242% change) + iteration 128: trace = 0.0005435728593583732 (0.000217242% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435727903942399 (1.26873e-05% change) + iteration 129: trace = 0.0005435727903935509 (1.26873e-05% change) large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 130: trace = 0.000543572107755412 (0.000125584% change) + iteration 130: trace = 0.000543572107754718 (0.000125584% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435720965422173 (2.06287e-06% change) + iteration 131: trace = 0.0005435720965415235 (2.06287e-06% change) large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435719898999652 (1.96188e-05% change) + iteration 132: trace = 0.0005435719898992722 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435719754110567 (2.6655e-06% change) + iteration 133: trace = 0.0005435719754103634 (2.6655e-06% change) large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435717432022136 (4.27191e-05% change) + iteration 134: trace = 0.0005435717432015197 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.00054357173172288 (2.11183e-06% change) + iteration 135: trace = 0.0005435717317221865 (2.11183e-06% change) large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.000543571619695929 (2.06094e-05% change) + iteration 136: trace = 0.0005435716196952311 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435716102495204 (1.73784e-06% change) + iteration 137: trace = 0.000543571610248828 (1.73784e-06% change) large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435714960228689 (2.10141e-05% change) + iteration 138: trace = 0.000543571496022173 (2.10141e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435714922129105 (7.00912e-07% change) + iteration 139: trace = 0.0005435714922122164 (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: 6.436337471008301 -total elapsed time for run: 6.516059160232544 +elapsed time for k point: 0.5863919258117676 +total elapsed time for run: 0.5945358276367188 done Initializing eigensolver data Computing 1 bands with 1e-08 tolerance @@ -72743,336 +72736,336 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.0> -elapsed time for initialization: 0.15812015533447266 +elapsed time for initialization: 0.008018732070922852 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 = 0.01396271777790278 (199.998% change) + iteration 1: trace = 0.0139627177779028 (199.998% change) linmin: converged after 7 iterations. - iteration 2: trace = 0.01327684378988491 (5.03587% change) + iteration 2: trace = 0.01327684378988493 (5.03587% change) linmin: converged after 5 iterations. iteration 3: trace = 0.01313325505801898 (1.08738% change) near maximum in trace linmin: converged after 6 iterations. - iteration 4: trace = 0.0114310737308695 (13.859% change) + iteration 4: trace = 0.01143107373086652 (13.859% change) linmin: converged after 8 iterations. - iteration 5: trace = 0.01057169177201646 (7.81158% change) + iteration 5: trace = 0.01057169177201078 (7.81158% change) linmin: converged after 6 iterations. - iteration 6: trace = 0.01011490408595845 (4.41627% change) + iteration 6: trace = 0.01011490408595853 (4.41627% change) linmin: converged after 6 iterations. - iteration 7: trace = 0.009876993404164151 (2.38007% change) + iteration 7: trace = 0.009876993404159226 (2.38007% change) linmin: converged after 8 iterations. - iteration 8: trace = 0.008846068608242092 (11.0124% change) + iteration 8: trace = 0.008846068608236137 (11.0124% change) linmin: converged after 6 iterations. - iteration 9: trace = 0.008517042221224369 (3.78995% change) + iteration 9: trace = 0.008517042221222943 (3.78995% change) linmin: converged after 5 iterations. - iteration 10: trace = 0.00832626873939284 (2.26527% change) + iteration 10: trace = 0.008326268739392689 (2.26527% change) large trace change predicted (6.09955%) linmin: converged after 8 iterations. - iteration 11: trace = 0.007074915363951925 (16.2501% change) + iteration 11: trace = 0.007074915363947475 (16.2501% change) linmin: converged after 5 iterations. - iteration 12: trace = 0.006842447679848838 (3.34069% change) + iteration 12: trace = 0.006842447679844602 (3.34069% change) linmin: converged after 5 iterations. - iteration 13: trace = 0.006644462857865458 (2.93596% change) + iteration 13: trace = 0.006644462857865442 (2.93596% change) linmin: converged after 8 iterations. - iteration 14: trace = 0.005865808909926261 (12.4482% change) + iteration 14: trace = 0.005865808909925974 (12.4482% change) linmin: converged after 5 iterations. - iteration 15: trace = 0.005690964406031785 (3.02584% change) + iteration 15: trace = 0.005690964406030207 (3.02584% change) linmin: converged after 5 iterations. - iteration 16: trace = 0.005359509169313643 (5.99893% change) + iteration 16: trace = 0.005359509169316294 (5.99893% change) linmin: converged after 6 iterations. - iteration 17: trace = 0.004560608210186273 (16.1067% change) + iteration 17: trace = 0.004560608210191163 (16.1067% change) linmin: converged after 4 iterations. - iteration 18: trace = 0.004423220918553953 (3.05855% change) + iteration 18: trace = 0.004423220918555635 (3.05855% change) linmin: converged after 3 iterations. - iteration 19: trace = 0.004368098767771484 (1.25401% change) + iteration 19: trace = 0.004368098767774342 (1.25401% change) large trace change predicted (8.81704%) linmin: converged after 6 iterations. - iteration 20: trace = 0.003725892430766089 (15.8687% change) + iteration 20: trace = 0.003725892430785343 (15.8687% change) linmin: converged after 6 iterations. - iteration 21: trace = 0.003276517527371248 (12.8349% change) + iteration 21: trace = 0.003276517527378326 (12.8349% change) linmin: converged after 3 iterations. - iteration 22: trace = 0.003217890899321256 (1.80545% change) + iteration 22: trace = 0.003217890899326027 (1.80545% change) linmin: converged after 5 iterations. - iteration 23: trace = 0.00308991772844423 (4.05761% change) + iteration 23: trace = 0.003089917728457939 (4.05761% change) linmin: converged after 6 iterations. - iteration 24: trace = 0.002789089266756519 (10.234% change) + iteration 24: trace = 0.002789089266763355 (10.234% change) linmin: converged after 4 iterations. - iteration 25: trace = 0.002710905816141527 (2.84304% change) + iteration 25: trace = 0.002710905816140304 (2.84304% change) linmin: converged after 3 iterations. - iteration 26: trace = 0.002674218653192085 (1.36254% change) + iteration 26: trace = 0.002674218653192409 (1.36254% change) large trace change predicted (6.80505%) linmin: converged after 5 iterations. - iteration 27: trace = 0.002438971014189333 (9.2016% change) + iteration 27: trace = 0.002438971014211682 (9.2016% change) linmin: converged after 6 iterations. - iteration 28: trace = 0.002034189826698968 (18.0982% change) + iteration 28: trace = 0.002034189826712717 (18.0982% change) linmin: converged after 4 iterations. - iteration 29: trace = 0.001933181583176571 (5.09195% change) + iteration 29: trace = 0.001933181583181567 (5.09195% change) linmin: converged after 3 iterations. - iteration 30: trace = 0.00190799897620217 (1.31119% change) + iteration 30: trace = 0.001907998976207921 (1.31119% change) large trace change predicted (3.49571%) linmin: converged after 4 iterations. - iteration 31: trace = 0.001834919993028385 (3.90492% change) + iteration 31: trace = 0.001834919993040527 (3.90492% change) linmin: converged after 5 iterations. - iteration 32: trace = 0.00169417347652804 (7.97636% change) + iteration 32: trace = 0.001694173476528172 (7.97636% change) linmin: converged after 3 iterations. - iteration 33: trace = 0.001646416286642192 (2.85921% change) + iteration 33: trace = 0.00164641628663374 (2.85921% change) linmin: converged after 3 iterations. - iteration 34: trace = 0.001622123538455565 (1.48646% change) + iteration 34: trace = 0.001622123538448661 (1.48646% change) large trace change predicted (5.19533%) linmin: converged after 4 iterations. - iteration 35: trace = 0.001527366074215025 (6.01732% change) + iteration 35: trace = 0.001527366074223171 (6.01732% change) linmin: converged after 5 iterations. - iteration 36: trace = 0.001331717884077404 (13.6861% change) + iteration 36: trace = 0.001331717884074668 (13.6861% change) linmin: converged after 4 iterations. - iteration 37: trace = 0.001255606316203367 (5.88342% change) + iteration 37: trace = 0.001255606316186353 (5.88342% change) linmin: converged after 3 iterations. - iteration 38: trace = 0.001232184805812728 (1.88292% change) + iteration 38: trace = 0.00123218480579704 (1.88292% change) linmin: converged after 3 iterations. - iteration 39: trace = 0.001191709709351213 (3.33967% change) + iteration 39: trace = 0.001191709709348205 (3.33967% change) linmin: converged after 4 iterations. - iteration 40: trace = 0.001116235433389698 (6.54039% change) + iteration 40: trace = 0.001116235433393041 (6.54039% change) linmin: converged after 3 iterations. - iteration 41: trace = 0.001082435949684311 (3.07454% change) + iteration 41: trace = 0.001082435949682115 (3.07454% change) linmin: converged after 4 iterations. - iteration 42: trace = 0.001071218450412578 (1.04172% change) + iteration 42: trace = 0.001071218450409275 (1.04172% change) linmin: converged after 3 iterations. - iteration 43: trace = 0.001050833573725574 (1.92124% change) + iteration 43: trace = 0.001050833573723999 (1.92124% change) large trace change predicted (5.53279%) linmin: converged after 4 iterations. - iteration 44: trace = 0.0009876540751933365 (6.19866% change) + iteration 44: trace = 0.0009876540751955294 (6.19866% change) linmin: converged after 4 iterations. - iteration 45: trace = 0.0009353335329439094 (5.44159% change) + iteration 45: trace = 0.0009353335329446143 (5.44159% change) linmin: converged after 3 iterations. - iteration 46: trace = 0.0009190905772966321 (1.75181% change) + iteration 46: trace = 0.0009190905772964061 (1.75181% change) linmin: converged after 4 iterations. - iteration 47: trace = 0.0009058436032717826 (1.45178% change) + iteration 47: trace = 0.0009058436032710833 (1.45178% change) large trace change predicted (4.00783%) linmin: converged after 3 iterations. - iteration 48: trace = 0.0008679705371545801 (4.27024% change) + iteration 48: trace = 0.0008679705371529364 (4.27024% change) linmin: converged after 3 iterations. - iteration 49: trace = 0.0008163908945060646 (6.12453% change) + iteration 49: trace = 0.000816390894504429 (6.12453% change) linmin: converged after 4 iterations. - iteration 50: trace = 0.000798101081114812 (2.26571% change) + iteration 50: trace = 0.000798101081113959 (2.26571% change) linmin: converged after 4 iterations. - iteration 51: trace = 0.0007920809420631715 (0.757164% change) + iteration 51: trace = 0.0007920809420628415 (0.757164% change) linmin: converged after 4 iterations. - iteration 52: trace = 0.0007831096983602546 (1.13907% change) + iteration 52: trace = 0.0007831096983605813 (1.13907% change) large trace change predicted (2.68696%) linmin: converged after 3 iterations. - iteration 53: trace = 0.0007615285021775451 (2.79434% change) + iteration 53: trace = 0.0007615285021774638 (2.79434% change) linmin: converged after 4 iterations. - iteration 54: trace = 0.0007452609271389511 (2.15924% change) + iteration 54: trace = 0.0007452609271372272 (2.15924% change) linmin: converged after 4 iterations. - iteration 55: trace = 0.0007399621295476514 (0.713536% change) + iteration 55: trace = 0.0007399621295455399 (0.713536% change) linmin: converged after 4 iterations. - iteration 56: trace = 0.0007354451060917822 (0.612309% change) + iteration 56: trace = 0.0007354451060898546 (0.612309% change) large trace change predicted (1.82266%) linmin: converged after 4 iterations. - iteration 57: trace = 0.0007218268493590878 (1.86901% change) + iteration 57: trace = 0.0007218268493576563 (1.86901% change) linmin: converged after 3 iterations. - iteration 58: trace = 0.0006978564989339716 (3.37686% change) + iteration 58: trace = 0.0006978564989307491 (3.37686% change) linmin: converged after 4 iterations. - iteration 59: trace = 0.0006862159288864979 (1.68208% change) + iteration 59: trace = 0.0006862159288818381 (1.68208% change) linmin: converged after 4 iterations. - iteration 60: trace = 0.0006814087152271418 (0.703002% change) + iteration 60: trace = 0.0006814087152226172 (0.703002% change) linmin: converged after 4 iterations. - iteration 61: trace = 0.000674150719073478 (1.07085% change) + iteration 61: trace = 0.0006741507190704368 (1.07085% change) linmin: converged after 4 iterations. - iteration 62: trace = 0.000659999594029403 (2.12137% change) + iteration 62: trace = 0.0006599995940285961 (2.12137% change) linmin: converged after 4 iterations. - iteration 63: trace = 0.0006513439268553819 (1.32012% change) + iteration 63: trace = 0.0006513439268549323 (1.32012% change) linmin: converged after 4 iterations. - iteration 64: trace = 0.0006488237794704081 (0.387665% change) + iteration 64: trace = 0.0006488237794698901 (0.387665% change) linmin: converged after 4 iterations. - iteration 65: trace = 0.0006469461201992004 (0.289814% change) + iteration 65: trace = 0.0006469461201985443 (0.289814% change) large trace change predicted (0.810595%) linmin: converged after 4 iterations. - iteration 66: trace = 0.0006416681505717652 (0.81917% change) + iteration 66: trace = 0.0006416681505707382 (0.81917% change) linmin: converged after 4 iterations. - iteration 67: trace = 0.0006315484776703385 (1.58962% change) + iteration 67: trace = 0.0006315484776695918 (1.58962% change) linmin: converged after 4 iterations. - iteration 68: trace = 0.0006260136834994107 (0.880242% change) + iteration 68: trace = 0.0006260136834993007 (0.880242% change) linmin: converged after 4 iterations. - iteration 69: trace = 0.000623706357644955 (0.369255% change) + iteration 69: trace = 0.0006237063576449252 (0.369255% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 70: trace = 0.0006229823627476594 (0.116147% change) + iteration 70: trace = 0.0006229823627475973 (0.116147% change) large trace change predicted (0.609708%) linmin: converged after 3 iterations. - iteration 71: trace = 0.0006191863134140179 (0.611197% change) + iteration 71: trace = 0.0006191863134139081 (0.611197% change) large trace change predicted (1.7554%) linmin: converged after 3 iterations. - iteration 72: trace = 0.0006083344731425919 (1.76809% change) + iteration 72: trace = 0.0006083344731415858 (1.76809% change) linmin: converged after 3 iterations. - iteration 73: trace = 0.0006039819544212199 (0.71805% change) + iteration 73: trace = 0.000603981954420379 (0.71805% change) linmin: converged after 3 iterations. - iteration 74: trace = 0.0005953481801851204 (1.43977% change) + iteration 74: trace = 0.00059534818017693 (1.43977% change) linmin: converged after 3 iterations. - iteration 75: trace = 0.0005790998597526523 (2.76697% change) + iteration 75: trace = 0.0005790998597506539 (2.76697% change) linmin: converged after 4 iterations. - iteration 76: trace = 0.0005636615393937226 (2.70193% change) + iteration 76: trace = 0.0005636615393934356 (2.70193% change) linmin: converged after 2 iterations. - iteration 77: trace = 0.0005632767885226015 (0.0682825% change) + iteration 77: trace = 0.000563276788521786 (0.0682825% change) large trace change predicted (0.15294%) linmin: converged after 3 iterations. - iteration 78: trace = 0.0005624159234891336 (0.152948% change) + iteration 78: trace = 0.0005624159234883064 (0.152948% change) large trace change predicted (0.911925%) linmin: converged after 3 iterations. - iteration 79: trace = 0.0005573063060984972 (0.912658% change) + iteration 79: trace = 0.00055730630609639 (0.912658% change) linmin: converged after 3 iterations. - iteration 80: trace = 0.0005534008786979551 (0.703233% change) + iteration 80: trace = 0.00055340087869916 (0.703233% change) linmin: converged after 3 iterations. - iteration 81: trace = 0.0005527445947018674 (0.118661% change) + iteration 81: trace = 0.0005527445947010485 (0.118661% change) linmin: converged after 3 iterations. - iteration 82: trace = 0.0005523222164449861 (0.0764439% change) + iteration 82: trace = 0.0005523222164451261 (0.0764439% change) linmin: converged after 3 iterations. - iteration 83: trace = 0.0005515161192022787 (0.146053% change) + iteration 83: trace = 0.000551516119201459 (0.146053% change) large trace change predicted (0.456202%) linmin: converged after 3 iterations. - iteration 84: trace = 0.0005490276986448244 (0.452217% change) + iteration 84: trace = 0.0005490276986455809 (0.452217% change) linmin: converged after 3 iterations. - iteration 85: trace = 0.0005486976231663844 (0.0601381% change) + iteration 85: trace = 0.000548697623165681 (0.0601381% change) linmin: converged after 3 iterations. - iteration 86: trace = 0.0005485471397361475 (0.0274293% change) + iteration 86: trace = 0.0005485471397359496 (0.0274293% change) large trace change predicted (0.104834%) linmin: converged after 3 iterations. - iteration 87: trace = 0.0005479727715651105 (0.104762% change) + iteration 87: trace = 0.0005479727715644714 (0.104762% change) linmin: converged after 2 iterations. - iteration 88: trace = 0.0005475046960760042 (0.085456% change) + iteration 88: trace = 0.0005475046960759677 (0.085456% change) linmin: converged after 2 iterations. - iteration 89: trace = 0.0005473526469120577 (0.0277752% change) + iteration 89: trace = 0.0005473526469113653 (0.0277752% change) linmin: converged after 2 iterations. - iteration 90: trace = 0.0005472800290825545 (0.013268% change) + iteration 90: trace = 0.0005472800290821931 (0.013268% change) large trace change predicted (0.180543%) linmin: converged after 4 iterations. - iteration 91: trace = 0.0005462881158847318 (0.181409% change) + iteration 91: trace = 0.0005462881158840343 (0.181409% change) linmin: converged after 2 iterations. - iteration 92: trace = 0.0005461207310630182 (0.0306451% change) + iteration 92: trace = 0.0005461207310628973 (0.0306451% change) linmin: converged after 2 iterations. - iteration 93: trace = 0.000545850569838275 (0.0494814% change) + iteration 93: trace = 0.0005458505698375711 (0.0494814% change) linmin: converged after 2 iterations. - iteration 94: trace = 0.0005457798751032034 (0.0129521% change) + iteration 94: trace = 0.0005457798751028146 (0.0129521% change) large trace change predicted (0.0900923%) linmin: converged after 3 iterations. - iteration 95: trace = 0.0005452882561753553 (0.090117% change) + iteration 95: trace = 0.0005452882561746697 (0.090117% change) linmin: converged after 2 iterations. - iteration 96: trace = 0.0005451436125577784 (0.0265296% change) + iteration 96: trace = 0.0005451436125578125 (0.0265296% change) large trace change predicted (0.0932169%) linmin: converged after 2 iterations. - iteration 97: trace = 0.0005446353773016382 (0.0932731% change) + iteration 97: trace = 0.0005446353773009658 (0.0932731% change) linmin: converged after 2 iterations. - iteration 98: trace = 0.000544624754460285 (0.00195047% change) + iteration 98: trace = 0.0005446247544596131 (0.00195047% change) large trace change predicted (0.0828773%) linmin: converged after 3 iterations. - iteration 99: trace = 0.000544171138964733 (0.0833242% change) + iteration 99: trace = 0.000544171138964205 (0.0833242% change) linmin: converged after 2 iterations. - iteration 100: trace = 0.0005441562713014224 (0.0027322% change) + iteration 100: trace = 0.0005441562713009068 (0.0027322% change) large trace change predicted (0.0234901%) linmin: converged after 2 iterations. - iteration 101: trace = 0.0005440282539580667 (0.0235286% change) + iteration 101: trace = 0.0005440282539574001 (0.0235286% change) linmin: converged after 2 iterations. - iteration 102: trace = 0.0005440227592689511 (0.00101001% change) + iteration 102: trace = 0.0005440227592682754 (0.00101001% change) large trace change predicted (0.0204397%) linmin: converged after 2 iterations. - iteration 103: trace = 0.0005439114908245811 (0.020455% change) + iteration 103: trace = 0.0005439114908239274 (0.020455% change) linmin: converged after 2 iterations. - iteration 104: trace = 0.0005439052442574365 (0.00114846% change) + iteration 104: trace = 0.0005439052442567925 (0.00114846% change) large trace change predicted (0.0118837%) linmin: converged after 3 iterations. - iteration 105: trace = 0.0005438406202166483 (0.0118822% change) + iteration 105: trace = 0.0005438406202159833 (0.0118822% change) linmin: converged after 2 iterations. - iteration 106: trace = 0.0005438370058492213 (0.000664603% change) + iteration 106: trace = 0.0005438370058485623 (0.000664603% change) large trace change predicted (0.0154666%) linmin: converged after 3 iterations. - iteration 107: trace = 0.000543752969606081 (0.0154537% change) + iteration 107: trace = 0.0005437529696053936 (0.0154537% change) linmin: converged after 2 iterations. - iteration 108: trace = 0.0005437511838659896 (0.000328411% change) + iteration 108: trace = 0.0005437511838653032 (0.000328411% change) large trace change predicted (0.0115138%) linmin: converged after 3 iterations. - iteration 109: trace = 0.0005436886019066989 (0.01151% change) + iteration 109: trace = 0.0005436886019060305 (0.01151% change) linmin: converged after 2 iterations. - iteration 110: trace = 0.0005436852057078555 (0.000624661% change) + iteration 110: trace = 0.0005436852057071648 (0.000624661% change) large trace change predicted (0.00985811%) linmin: converged after 2 iterations. - iteration 111: trace = 0.0005436315752406818 (0.00986474% change) + iteration 111: trace = 0.0005436315752400133 (0.00986474% change) linmin: converged after 2 iterations. - iteration 112: trace = 0.0005436284958338378 (0.000566453% change) + iteration 112: trace = 0.0005436284958331564 (0.000566453% change) large trace change predicted (0.0021314%) linmin: converged after 2 iterations. - iteration 113: trace = 0.0005436169071216281 (0.00213176% change) + iteration 113: trace = 0.0005436169071209475 (0.00213176% change) linmin: converged after 2 iterations. - iteration 114: trace = 0.0005436159200511556 (0.000181575% change) + iteration 114: trace = 0.0005436159200504625 (0.000181575% change) large trace change predicted (0.00286192%) linmin: converged after 2 iterations. - iteration 115: trace = 0.0005436003613043309 (0.00286213% change) + iteration 115: trace = 0.000543600361303647 (0.00286213% change) linmin: converged after 2 iterations. - iteration 116: trace = 0.0005435990227764261 (0.000246234% change) + iteration 116: trace = 0.0005435990227757318 (0.000246234% change) large trace change predicted (0.000702071%) linmin: converged after 2 iterations. - iteration 117: trace = 0.0005435952063726551 (0.000702065% change) + iteration 117: trace = 0.0005435952063720037 (0.000702065% change) linmin: converged after 2 iterations. - iteration 118: trace = 0.0005435933072447255 (0.000349365% change) + iteration 118: trace = 0.0005435933072440354 (0.000349365% change) large trace change predicted (0.000866676%) linmin: converged after 2 iterations. - iteration 119: trace = 0.0005435885960696665 (0.000866677% change) + iteration 119: trace = 0.0005435885960689741 (0.000866677% change) linmin: converged after 2 iterations. - iteration 120: trace = 0.0005435874257158562 (0.000215302% change) + iteration 120: trace = 0.0005435874257151635 (0.000215302% change) large trace change predicted (0.00086939%) linmin: converged after 2 iterations. - iteration 121: trace = 0.0005435826998293409 (0.000869392% change) + iteration 121: trace = 0.0005435826998287078 (0.000869392% change) linmin: converged after 2 iterations. - iteration 122: trace = 0.0005435806841367159 (0.000370817% change) + iteration 122: trace = 0.0005435806841360211 (0.000370817% change) linmin: converged after 2 iterations. - iteration 123: trace = 0.0005435794454348627 (0.000227878% change) + iteration 123: trace = 0.0005435794454341686 (0.000227878% change) linmin: converged after 2 iterations. - iteration 124: trace = 0.0005435780840932716 (0.000250441% change) + iteration 124: trace = 0.0005435780840925743 (0.000250441% change) linmin: converged after 2 iterations. - iteration 125: trace = 0.0005435754863677042 (0.000477895% change) + iteration 125: trace = 0.0005435754863670571 (0.000477895% change) linmin: converged after 2 iterations. - iteration 126: trace = 0.0005435742830254604 (0.000221376% change) + iteration 126: trace = 0.0005435742830247655 (0.000221376% change) linmin: converged after 2 iterations. - iteration 127: trace = 0.0005435740402267594 (4.46671e-05% change) + iteration 127: trace = 0.0005435740402260683 (4.46671e-05% change) large trace change predicted (0.000217248%) linmin: converged after 2 iterations. - iteration 128: trace = 0.0005435728593590648 (0.000217242% change) + iteration 128: trace = 0.0005435728593583732 (0.000217242% change) linmin: converged after 2 iterations. - iteration 129: trace = 0.0005435727903942399 (1.26873e-05% change) + iteration 129: trace = 0.0005435727903935509 (1.26873e-05% change) large trace change predicted (0.000125585%) linmin: converged after 2 iterations. - iteration 130: trace = 0.000543572107755412 (0.000125584% change) + iteration 130: trace = 0.000543572107754718 (0.000125584% change) linmin: converged after 2 iterations. - iteration 131: trace = 0.0005435720965422173 (2.06287e-06% change) + iteration 131: trace = 0.0005435720965415235 (2.06287e-06% change) large trace change predicted (1.96188e-05%) linmin: converged after 2 iterations. - iteration 132: trace = 0.0005435719898999652 (1.96188e-05% change) + iteration 132: trace = 0.0005435719898992722 (1.96188e-05% change) linmin: converged after 2 iterations. - iteration 133: trace = 0.0005435719754110567 (2.6655e-06% change) + iteration 133: trace = 0.0005435719754103634 (2.6655e-06% change) large trace change predicted (4.27192e-05%) linmin: converged after 2 iterations. - iteration 134: trace = 0.0005435717432022136 (4.27191e-05% change) + iteration 134: trace = 0.0005435717432015197 (4.27191e-05% change) linmin: converged after 2 iterations. - iteration 135: trace = 0.00054357173172288 (2.11183e-06% change) + iteration 135: trace = 0.0005435717317221865 (2.11183e-06% change) large trace change predicted (2.06095e-05%) linmin: converged after 2 iterations. - iteration 136: trace = 0.000543571619695929 (2.06094e-05% change) + iteration 136: trace = 0.0005435716196952311 (2.06094e-05% change) linmin: converged after 2 iterations. - iteration 137: trace = 0.0005435716102495204 (1.73784e-06% change) + iteration 137: trace = 0.000543571610248828 (1.73784e-06% change) large trace change predicted (2.10141e-05%) linmin: converged after 2 iterations. - iteration 138: trace = 0.0005435714960228689 (2.10141e-05% change) + iteration 138: trace = 0.000543571496022173 (2.10141e-05% change) linmin: converged after 2 iterations. - iteration 139: trace = 0.0005435714922129105 (7.00912e-07% change) + iteration 139: trace = 0.0005435714922122164 (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: 10.337210893630981 -total elapsed time for run: 10.49552059173584 +.elapsed time for k point: 0.5982751846313477 +total elapsed time for run: 0.606328010559082 done -/tmp/meepfLckmx/test_point_defect_state-0: 634.42s +/tmp/meepfwWQZ2/test_point_defect_state-0: 36.54s -/tmp/meepfLckmx/test_poynting-0 +/tmp/meepfwWQZ2/test_poynting-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -73115,7 +73108,7 @@ 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: 0.03539133071899414 +elapsed time for initialization: 0.0016813278198242188 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... @@ -73226,7 +73219,7 @@ 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: 2.0532643795013428 +elapsed time for k point: 0.1417534351348877 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -73477,7 +73470,7 @@ 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: 6.365483045578003 +elapsed time for k point: 0.42156505584716797 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73534,7 +73527,7 @@ 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: 1.2089591026306152 +elapsed time for k point: 0.09222817420959473 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73587,7 +73580,7 @@ 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: 1.2610929012298584 +elapsed time for k point: 0.08566522598266602 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73648,7 +73641,7 @@ 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: 1.7263965606689453 +elapsed time for k point: 0.09914302825927734 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73741,7 +73734,7 @@ 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: 1.8477416038513184 +elapsed time for k point: 0.15476369857788086 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -73812,7 +73805,7 @@ 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: 1.1516335010528564 +elapsed time for k point: 0.11635947227478027 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73873,7 +73866,7 @@ 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: 1.1833617687225342 +elapsed time for k point: 0.09924817085266113 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73926,7 +73919,7 @@ 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: 1.5485241413116455 +elapsed time for k point: 0.08531022071838379 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -73978,7 +73971,7 @@ 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: 1.6076481342315674 +elapsed time for k point: 0.08188748359680176 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74030,15 +74023,15 @@ 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: 1.337247610092163 -Outputting fields to /tmp/meepfLckmx/test_poynting-0-flux.v.k11.b01.te.h5... -Outputting fields to /tmp/meepfLckmx/test_poynting-0-flux.v.k11.b02.te.h5... -Outputting fields to /tmp/meepfLckmx/test_poynting-0-flux.v.k11.b03.te.h5... -Outputting fields to /tmp/meepfLckmx/test_poynting-0-flux.v.k11.b04.te.h5... -Outputting fields to /tmp/meepfLckmx/test_poynting-0-flux.v.k11.b05.te.h5... -Outputting fields to /tmp/meepfLckmx/test_poynting-0-flux.v.k11.b06.te.h5... -Outputting fields to /tmp/meepfLckmx/test_poynting-0-flux.v.k11.b07.te.h5... -Outputting fields to /tmp/meepfLckmx/test_poynting-0-flux.v.k11.b08.te.h5... +elapsed time for k point: 0.08161783218383789 +Outputting fields to /tmp/meepfwWQZ2/test_poynting-0-flux.v.k11.b01.te.h5... +Outputting fields to /tmp/meepfwWQZ2/test_poynting-0-flux.v.k11.b02.te.h5... +Outputting fields to /tmp/meepfwWQZ2/test_poynting-0-flux.v.k11.b03.te.h5... +Outputting fields to /tmp/meepfwWQZ2/test_poynting-0-flux.v.k11.b04.te.h5... +Outputting fields to /tmp/meepfwWQZ2/test_poynting-0-flux.v.k11.b05.te.h5... +Outputting fields to /tmp/meepfwWQZ2/test_poynting-0-flux.v.k11.b06.te.h5... +Outputting fields to /tmp/meepfwWQZ2/test_poynting-0-flux.v.k11.b07.te.h5... +Outputting fields to /tmp/meepfwWQZ2/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. @@ -74079,7 +74072,7 @@ 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: 1.251706838607788 +elapsed time for k point: 0.06489872932434082 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74126,7 +74119,7 @@ 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: 1.2501823902130127 +elapsed time for k point: 0.07523345947265625 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74189,7 +74182,7 @@ 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: 1.1691780090332031 +elapsed time for k point: 0.10324859619140625 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74262,7 +74255,7 @@ 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: 1.8027667999267578 +elapsed time for k point: 0.12017822265625 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -74457,7 +74450,7 @@ 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: 3.957587480545044 +..elapsed time for k point: 0.2512378692626953 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> @@ -74469,15 +74462,15 @@ 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: 33.593990325927734 +total elapsed time for run: 2.1914212703704834 done -/tmp/meepfLckmx/test_poynting-0: 33.76s +/tmp/meepfwWQZ2/test_poynting-0: 2.20s -/tmp/meepfLckmx/test_resolution-0 +/tmp/meepfwWQZ2/test_resolution-0 ======================== -/tmp/meepfLckmx/test_resolution-0: 0.00s +/tmp/meepfwWQZ2/test_resolution-0: 0.00s -/tmp/meepfLckmx/test_run_te-0 +/tmp/meepfwWQZ2/test_run_te-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -74520,7 +74513,7 @@ 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: 0.05050086975097656 +elapsed time for initialization: 0.0015871524810791016 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... @@ -74631,7 +74624,7 @@ 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: 3.0425925254821777 +elapsed time for k point: 0.1416916847229004 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -74882,7 +74875,7 @@ 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: 8.120118856430054 +elapsed time for k point: 0.4212014675140381 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74939,7 +74932,7 @@ 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: 1.0601413249969482 +elapsed time for k point: 0.09223127365112305 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -74992,7 +74985,7 @@ 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: 1.5397913455963135 +elapsed time for k point: 0.08562946319580078 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75053,7 +75046,7 @@ 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: 1.108201265335083 +elapsed time for k point: 0.09905600547790527 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75146,7 +75139,7 @@ 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: 2.864867925643921 +elapsed time for k point: 0.15410923957824707 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -75217,7 +75210,7 @@ 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: 2.006415605545044 +elapsed time for k point: 0.11629915237426758 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75278,7 +75271,7 @@ 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: 1.3791122436523438 +elapsed time for k point: 0.09923076629638672 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75331,7 +75324,7 @@ 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: 0.8390169143676758 +elapsed time for k point: 0.0853111743927002 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75383,7 +75376,7 @@ 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: 0.8750917911529541 +elapsed time for k point: 0.0820314884185791 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75435,7 +75428,7 @@ 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: 0.9518074989318848 +elapsed time for k point: 0.0816183090209961 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75476,7 +75469,7 @@ 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: 0.637141227722168 +elapsed time for k point: 0.06470704078674316 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75523,7 +75516,7 @@ 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: 0.5116667747497559 +elapsed time for k point: 0.07497954368591309 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75586,7 +75579,7 @@ 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: 0.6382408142089844 +elapsed time for k point: 0.10278749465942383 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -75659,7 +75652,7 @@ 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: 1.4169039726257324 +elapsed time for k point: 0.12003564834594727 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -75854,7 +75847,7 @@ 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: 2.6792335510253906 +.elapsed time for k point: 0.25128841400146484 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> @@ -75866,11 +75859,11 @@ 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: 29.735976696014404 +total elapsed time for run: 2.074274778366089 done -/tmp/meepfLckmx/test_run_te-0: 29.74s +/tmp/meepfwWQZ2/test_run_te-0: 2.07s -/tmp/meepfLckmx/test_run_te_no_geometry-0 +/tmp/meepfwWQZ2/test_run_te_no_geometry-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-07 tolerance @@ -75911,7 +75904,7 @@ 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: 0.015648841857910156 +elapsed time for initialization: 0.0010976791381835938 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... @@ -75934,7 +75927,7 @@ 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: 0.22809195518493652 +elapsed time for k point: 0.023575782775878906 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... near maximum in trace @@ -75944,35 +75937,35 @@ 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: 0.08789300918579102 +elapsed time for k point: 0.00945901870727539 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: 0.056450605392456055 +elapsed time for k point: 0.005946636199951172 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: 0.05673480033874512 +elapsed time for k point: 0.005918025970458984 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: 0.05530118942260742 +elapsed time for k point: 0.005921363830566406 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: 0.06349897384643555 +elapsed time for k point: 0.005927085876464844 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... near maximum in trace @@ -75982,7 +75975,7 @@ 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: 0.08298063278198242 +elapsed time for k point: 0.0093841552734375 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... near maximum in trace @@ -75992,7 +75985,7 @@ 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: 0.0822296142578125 +elapsed time for k point: 0.00940847396850586 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -76013,21 +76006,21 @@ 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: 0.27863144874572754 +elapsed time for k point: 0.030029296875 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: 0.05506634712219238 +elapsed time for k point: 0.005906820297241211 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: 0.055930137634277344 +elapsed time for k point: 0.00595545768737793 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... near maximum in trace @@ -76189,35 +76182,35 @@ 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: 2.7681803703308105 +elapsed time for k point: 0.26731419563293457 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: 0.056905269622802734 +elapsed time for k point: 0.0059261322021484375 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: 0.05474686622619629 +elapsed time for k point: 0.00592803955078125 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: 0.055547237396240234 +elapsed time for k point: 0.005926370620727539 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: 0.042829036712646484 +.elapsed time for k point: 0.0046863555908203125 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> @@ -76226,11 +76219,11 @@ 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: 4.099556922912598 +total elapsed time for run: 0.40872788429260254 done -/tmp/meepfLckmx/test_run_te_no_geometry-0: 4.11s +/tmp/meepfwWQZ2/test_run_te_no_geometry-0: 0.41s -/tmp/meepfLckmx/test_run_te_with_mu_material-0 +/tmp/meepfwWQZ2/test_run_te_with_mu_material-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -76274,7 +76267,7 @@ 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: 0.01970839500427246 +elapsed time for initialization: 0.002357959747314453 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... @@ -76692,7 +76685,7 @@ 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: 8.556331872940063 +elapsed time for k point: 0.9061555862426758 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -77061,7 +77054,7 @@ 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: 11.312322854995728 +elapsed time for k point: 0.8960292339324951 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -77307,7 +77300,7 @@ 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: 8.674541234970093 +elapsed time for k point: 0.6227045059204102 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -77534,7 +77527,7 @@ 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: 9.008969783782959 +elapsed time for k point: 0.5933215618133545 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -77856,3224 +77849,3237 @@ linmin: converged after 4 iterations. iteration 152: trace = 6.776389595229094 (0.146229% change) linmin: converged after 4 iterations. - iteration 153: trace = 6.762501080820075 (0.205165% change) + iteration 153: trace = 6.762501080820078 (0.205165% change) linmin: converged after 4 iterations. iteration 154: trace = 6.753170385803704 (0.138072% change) linmin: converged after 4 iterations. - iteration 155: trace = 6.743925282478452 (0.136994% change) - linmin: converged after 4 iterations. - iteration 156: trace = 6.736994478099864 (0.102824% change) - linmin: converged after 4 iterations. - iteration 157: trace = 6.732878238745272 (0.0611177% change) + iteration 155: trace = 6.743925282478449 (0.136994% change) linmin: converged after 4 iterations. - iteration 158: trace = 6.726657933453791 (0.0924297% change) + iteration 156: trace = 6.736994478099859 (0.102824% change) linmin: converged after 4 iterations. - iteration 159: trace = 6.721195120311202 (0.0812444% change) + iteration 157: trace = 6.732878238745256 (0.0611177% change) linmin: converged after 4 iterations. - iteration 160: trace = 6.717648620160626 (0.0527798% change) + iteration 158: trace = 6.726657933453789 (0.0924297% change) linmin: converged after 4 iterations. - iteration 161: trace = 6.713194200918324 (0.0663312% change) - linmin: converged after 4 iterations. - iteration 162: trace = 6.710505505507571 (0.0400589% change) + iteration 159: trace = 6.721195120311204 (0.0812444% change) linmin: converged after 3 iterations. - iteration 163: trace = 6.706901370255015 (0.0537233% change) + iteration 160: trace = 6.717648620160629 (0.0527798% change) + linmin: converged after 9 iterations. + iteration 161: trace = 6.713194200918354 (0.0663312% change) linmin: converged after 4 iterations. - iteration 164: trace = 6.705010608124311 (0.0281953% change) + iteration 162: trace = 6.710505504937696 (0.0400589% change) linmin: converged after 3 iterations. - iteration 165: trace = 6.701887653654738 (0.0465873% change) + iteration 163: trace = 6.706901369151968 (0.0537233% change) + linmin: converged after 4 iterations. + iteration 164: trace = 6.705010608085182 (0.0281953% change) linmin: converged after 3 iterations. - iteration 166: trace = 6.700031905240058 (0.0276938% change) + iteration 165: trace = 6.70188765506045 (0.0465873% change) linmin: converged after 3 iterations. - iteration 167: trace = 6.697510883943405 (0.0376341% change) + iteration 166: trace = 6.700031905898658 (0.0276938% change) linmin: converged after 3 iterations. - iteration 168: trace = 6.695584231985491 (0.0287708% change) + iteration 167: trace = 6.697510888054483 (0.037634% change) + linmin: converged after 4 iterations. + iteration 168: trace = 6.695584232456802 (0.0287709% change) linmin: converged after 3 iterations. - iteration 169: trace = 6.693804050386154 (0.0265909% change) + iteration 169: trace = 6.693804055526829 (0.0265909% change) linmin: converged after 3 iterations. - iteration 170: trace = 6.692039961790896 (0.0263575% change) + iteration 170: trace = 6.692039962871821 (0.0263576% change) linmin: converged after 4 iterations. - iteration 171: trace = 6.690949984623433 (0.016289% change) + iteration 171: trace = 6.690949988840293 (0.0162889% change) linmin: converged after 3 iterations. - iteration 172: trace = 6.68902122164707 (0.0288306% change) - linmin: converged after 5 iterations. - iteration 173: trace = 6.688226203086087 (0.0118861% change) + iteration 172: trace = 6.689021225820898 (0.0288306% change) + linmin: converged after 4 iterations. + iteration 173: trace = 6.688226203752949 (0.0118862% change) linmin: converged after 3 iterations. - iteration 174: trace = 6.687474377184295 (0.0112417% change) + iteration 174: trace = 6.687474380827883 (0.0112416% change) linmin: converged after 3 iterations. - iteration 175: trace = 6.686715446510494 (0.0113492% change) + iteration 175: trace = 6.686715447178671 (0.0113492% change) linmin: converged after 3 iterations. - iteration 176: trace = 6.68595815685937 (0.0113259% change) + iteration 176: trace = 6.68595816141414 (0.0113259% change) linmin: converged after 3 iterations. - iteration 177: trace = 6.685279864678321 (0.0101455% change) + iteration 177: trace = 6.68527986567914 (0.0101456% change) linmin: converged after 3 iterations. - iteration 178: trace = 6.68492616710768 (0.00529083% change) + iteration 178: trace = 6.684926169510021 (0.00529081% change) large trace change predicted (0.0113286%) linmin: converged after 3 iterations. - iteration 179: trace = 6.684160010954856 (0.0114616% change) - linmin: converged after 3 iterations. - iteration 180: trace = 6.683795301710827 (0.00545647% change) + iteration 179: trace = 6.684160014452743 (0.0114616% change) linmin: converged after 3 iterations. - iteration 181: trace = 6.683426309249661 (0.00552085% change) + iteration 180: trace = 6.68379530234466 (0.00545651% change) linmin: converged after 3 iterations. - iteration 182: trace = 6.683087980183506 (0.00506234% change) + iteration 181: trace = 6.683426312215122 (0.00552082% change) linmin: converged after 3 iterations. - iteration 183: trace = 6.682763608494613 (0.00485374% change) + iteration 182: trace = 6.683087980566226 (0.00506238% change) linmin: converged after 3 iterations. - iteration 184: trace = 6.68241451451494 (0.00522393% change) + iteration 183: trace = 6.68276361175373 (0.00485369% change) linmin: converged after 3 iterations. - iteration 185: trace = 6.682218185893361 (0.00293803% change) + iteration 184: trace = 6.682414515266442 (0.00522397% change) linmin: converged after 3 iterations. - iteration 186: trace = 6.681916579890395 (0.00451366% change) - linmin: converged after 3 iterations. - iteration 187: trace = 6.681779640604578 (0.00204942% change) - linmin: converged after 5 iterations. - iteration 188: trace = 6.681606952405319 (0.0025845% change) + iteration 185: trace = 6.682218187694787 (0.00293802% change) linmin: converged after 3 iterations. - iteration 189: trace = 6.681488504299757 (0.00177276% change) + iteration 186: trace = 6.681916581224351 (0.00451367% 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) + iteration 187: trace = 6.681779641167005 (0.00204943% change) linmin: converged after 5 iterations. - iteration 192: trace = 6.681128825531117 (0.00151784% change) + iteration 188: trace = 6.681606953872663 (0.00258448% change) linmin: converged after 4 iterations. - iteration 193: trace = 6.680953873403051 (0.00261864% change) + iteration 189: trace = 6.681488504563664 (0.00177278% change) linmin: converged after 3 iterations. - iteration 194: trace = 6.680873366488424 (0.00120503% change) - linmin: converged after 8 iterations. - iteration 195: trace = 6.680765389287529 (0.00161623% change) + iteration 190: trace = 6.681358272366602 (0.00194917% change) + linmin: converged after 10 iterations. + iteration 191: trace = 6.681230235500497 (0.00191635% change) linmin: converged after 5 iterations. - iteration 196: trace = 6.680693384687361 (0.0010778% change) - linmin: converged after 8 iterations. - iteration 197: trace = 6.680621052228344 (0.00108271% change) + iteration 192: trace = 6.6811288270835 (0.00151782% change) linmin: converged after 4 iterations. - iteration 198: trace = 6.680572671609273 (0.000724196% change) + iteration 193: trace = 6.680953874347516 (0.00261864% change) + linmin: converged after 3 iterations. + iteration 194: trace = 6.680873367074792 (0.00120503% change) linmin: converged after 5 iterations. - iteration 199: trace = 6.680536488810626 (0.000541614% change) + 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) linmin: converged after 3 iterations. - iteration 200: trace = 6.680481376118935 (0.000824977% change) + iteration 200: trace = 6.680481376728336 (0.000824988% change) linmin: converged after 5 iterations. - iteration 201: trace = 6.680455499665584 (0.000387345% change) + iteration 201: trace = 6.680455500315117 (0.000387344% change) linmin: converged after 3 iterations. - iteration 202: trace = 6.68041564127453 (0.000596644% change) + iteration 202: trace = 6.680415642440067 (0.000596636% change) linmin: converged after 3 iterations. - iteration 203: trace = 6.680384072110439 (0.000472564% change) + iteration 203: trace = 6.680384072694054 (0.000472573% change) linmin: converged after 3 iterations. - iteration 204: trace = 6.680340622965251 (0.000650401% change) + iteration 204: trace = 6.680340624959269 (0.00065038% change) linmin: converged after 3 iterations. - iteration 205: trace = 6.680309706798488 (0.000462794% change) + iteration 205: trace = 6.680309707236553 (0.000462818% change) + linmin: converged after 4 iterations. + iteration 206: trace = 6.680284460794091 (0.000377924% change) linmin: converged after 3 iterations. - iteration 206: trace = 6.680284458954871 (0.000377945% change) + iteration 207: trace = 6.680246429982121 (0.000569301% change) linmin: converged after 3 iterations. - iteration 207: trace = 6.680246429181477 (0.000569285% change) - linmin: converged after 5 iterations. - iteration 208: trace = 6.680230557518507 (0.000237591% change) + iteration 208: trace = 6.680230558103617 (0.000237594% change) linmin: converged after 3 iterations. - iteration 209: trace = 6.680212664956146 (0.000267844% change) + iteration 209: trace = 6.680212665706824 (0.000267841% change) resetting CG direction... linmin: converged after 3 iterations. - iteration 210: trace = 6.680199266028111 (0.000200577% change) - linmin: converged after 4 iterations. - iteration 211: trace = 6.680176330009624 (0.000343344% change) + iteration 210: trace = 6.680199266929479 (0.000200574% change) linmin: converged after 3 iterations. - 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%) + iteration 211: trace = 6.680176329495439 (0.000343365% change) linmin: converged after 3 iterations. - 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) + 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%) linmin: converged after 3 iterations. - iteration 217: trace = 6.680105070060253 (9.85788e-05% change) + iteration 214: trace = 6.680130453713534 (0.000268445% change) linmin: converged after 3 iterations. - iteration 218: trace = 6.680099229064786 (8.74387e-05% change) - linmin: converged after 9 iterations. - iteration 219: trace = 6.680096911225478 (3.46977e-05% change) + iteration 215: trace = 6.680117119837281 (0.000199605% change) linmin: converged after 4 iterations. - iteration 220: trace = 6.680092842385695 (6.09099e-05% change) - linmin: converged after 3 iterations. - iteration 221: trace = 6.680089179732932 (5.48294e-05% change) + iteration 216: trace = 6.680111655384402 (8.18018e-05% change) linmin: converged after 4 iterations. - iteration 222: trace = 6.680087434299887 (2.61289e-05% change) - large trace change predicted (5.58737e-05%) + iteration 217: trace = 6.68010507011362 (9.85803e-05% change) linmin: converged after 3 iterations. - iteration 223: trace = 6.680083701498131 (5.58796e-05% change) + iteration 218: trace = 6.680099229256731 (8.74366e-05% change) linmin: converged after 3 iterations. - iteration 224: trace = 6.680080072951409 (5.43189e-05% change) - linmin: converged after 4 iterations. - iteration 225: trace = 6.680078801599461 (1.9032e-05% change) + iteration 219: trace = 6.680096911351662 (3.46987e-05% change) + linmin: converged after 5 iterations. + iteration 220: trace = 6.680092842384724 (6.09118e-05% change) linmin: converged after 3 iterations. - iteration 226: trace = 6.680076350868536 (3.66872e-05% change) + iteration 221: trace = 6.680089179833528 (5.48279e-05% change) linmin: converged after 4 iterations. - 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 229: trace = 6.680072854503119 (7.43299e-06% change) + iteration 222: trace = 6.680087434377293 (2.61292e-05% change) + large trace change predicted (5.58738e-05%) linmin: converged after 3 iterations. - iteration 230: trace = 6.68007209099912 (1.14296e-05% change) - linmin: converged after 3 iterations. - 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%) + iteration 223: trace = 6.680083701568315 (5.58797e-05% change) linmin: converged after 3 iterations. - iteration 233: trace = 6.680070168333757 (1.18543e-05% change) + 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) linmin: converged after 3 iterations. - iteration 234: trace = 6.680069654245933 (7.69584e-06% change) + iteration 227: trace = 6.680074690109035 (2.48609e-05% change) + linmin: converged after 8 iterations. + iteration 228: trace = 6.680073351070969 (2.00453e-05% change) linmin: converged after 3 iterations. - iteration 235: trace = 6.680069400467938 (3.79903e-06% change) + iteration 229: trace = 6.68007285452746 (7.4332e-06% change) linmin: converged after 3 iterations. - iteration 236: trace = 6.680069104628129 (4.42869e-06% change) + iteration 230: trace = 6.680072090994439 (1.143e-05% change) + linmin: converged after 4 iterations. + iteration 231: trace = 6.680071248584382 (1.26108e-05% 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) + 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 239: trace = 6.680068659756556 (2.34505e-06% change) - linmin: converged after 11 iterations. - iteration 240: trace = 6.680068550664888 (1.63309e-06% change) + iteration 235: trace = 6.680069400433313 (3.79761e-06% change) + linmin: converged after 4 iterations. + iteration 236: trace = 6.680069104629979 (4.42815e-06% change) linmin: converged after 4 iterations. - iteration 241: trace = 6.680068504921119 (6.8478e-07% change) + iteration 237: trace = 6.680068901432917 (3.04184e-06% change) linmin: converged after 4 iterations. - iteration 242: trace = 6.680068425445534 (1.18974e-06% change) + iteration 238: trace = 6.680068816419869 (1.27264e-06% change) + linmin: converged after 6 iterations. + iteration 239: trace = 6.680068659755051 (2.34526e-06% change) linmin: converged after 5 iterations. - iteration 243: trace = 6.680068372309567 (7.9544e-07% change) + 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) linmin: converged after 4 iterations. - iteration 244: trace = 6.68006834950997 (3.41308e-07% change) + iteration 244: trace = 6.680068349511027 (3.41349e-07% change) linmin: converged after 3 iterations. - 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 = 6.680068250330845 (2.03687e-07% change) - linmin: converged after 5 iterations. - iteration 249: trace = 6.680068235014073 (2.29291e-07% change) + 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) linmin: converged after 5 iterations. - iteration 250: trace = 6.680068219577296 (2.31087e-07% change) + iteration 248: trace = 6.680068250316288 (2.02774e-07% change) + linmin: converged after 7 iterations. + iteration 249: trace = 6.680068235011274 (2.29115e-07% change) linmin: converged after 5 iterations. - iteration 251: trace = 6.680068209701298 (1.47843e-07% change) + iteration 250: trace = 6.68006821953699 (2.31649e-07% change) linmin: converged after 4 iterations. - iteration 252: trace = 6.680068201057148 (1.29402e-07% change) - linmin: converged after 4 iterations. - 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) + iteration 251: trace = 6.680068209700503 (1.47251e-07% change) linmin: converged after 4 iterations. - iteration 256: trace = 6.680068185375805 (6.52429e-08% change) + iteration 252: trace = 6.680068201055386 (1.29417e-07% change) linmin: converged after 4 iterations. - iteration 257: trace = 6.680068184273248 (1.65052e-08% change) + iteration 253: trace = 6.680068196815148 (6.3476e-08% change) linmin: converged after 4 iterations. - iteration 258: trace = 6.680068182522309 (2.62114e-08% change) - linmin: converged after 15 iterations. - iteration 259: trace = 6.68006818105756 (2.19271e-08% change) + iteration 254: trace = 6.68006819428233 (3.7916e-08% change) linmin: converged after 4 iterations. - iteration 260: trace = 6.680068180494168 (8.43394e-09% change) + 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) linmin: converged after 4 iterations. - iteration 261: trace = 6.680068179768361 (1.08653e-08% change) + iteration 258: trace = 6.680068182525833 (2.37932e-08% change) + linmin: converged after 7 iterations. + iteration 259: trace = 6.680068181099807 (2.13475e-08% change) linmin: converged after 4 iterations. - iteration 262: trace = 6.680068179147947 (9.28753e-09% change) + iteration 260: trace = 6.680068180538626 (8.40083e-09% change) linmin: converged after 4 iterations. - iteration 263: trace = 6.680068178733466 (6.20475e-09% change) + iteration 261: trace = 6.680068179768131 (1.15342e-08% change) linmin: converged after 4 iterations. - iteration 264: trace = 6.680068178533025 (3.00058e-09% change) - large trace change predicted (6.16407e-09%) + iteration 262: trace = 6.680068179150874 (9.24029e-09% change) linmin: converged after 4 iterations. - iteration 265: trace = 6.680068178121238 (6.16441e-09% change) + iteration 263: trace = 6.68006817875833 (5.87634e-09% change) linmin: converged after 4 iterations. - iteration 266: trace = 6.680068177961954 (2.38447e-09% change) + iteration 264: trace = 6.680068178534971 (3.34367e-09% change) + linmin: converged after 22 iterations. + iteration 265: trace = 6.680068178135892 (5.97418e-09% change) linmin: converged after 4 iterations. - iteration 267: trace = 6.680068177761544 (3.00012e-09% change) + iteration 266: trace = 6.680068178021659 (1.71006e-09% change) + large trace change predicted (3.85974e-09%) linmin: converged after 4 iterations. - 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) + 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 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) + iteration 272: trace = 6.680068177272095 (9.87663e-10% change) linmin: converged after 4 iterations. - iteration 274: trace = 6.680068177203202 (6.93251e-10% change) + iteration 273: trace = 6.680068177245388 (3.99796e-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) + iteration 274: trace = 6.680068177203003 (6.34509e-10% change) + linmin: converged after 15 iterations. + iteration 275: trace = 6.680068177157596 (6.79742e-10% change) + linmin: converged after 4 iterations. + iteration 276: trace = 6.680068177145132 (1.86582e-10% change) + large trace change predicted (3.75195e-10%) + linmin: converged after 4 iterations. + iteration 277: trace = 6.680068177120065 (3.75252e-10% change) linmin: converged after 6 iterations. - 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) + iteration 278: trace = 6.680068177107303 (1.91036e-10% change) + linmin: converged after 9 iterations. + iteration 279: trace = 6.680068177097761 (1.42852e-10% change) resetting CG direction... - linmin: converged after 4 iterations. - iteration 280: trace = 6.680068177092141 (9.58638e-11% change) + linmin: converged after 9 iterations. + iteration 280: trace = 6.680068177092473 (7.91641e-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: 24.317823886871338 +elapsed time for k point: 1.6331956386566162 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.654587473689109 (0.0686629% change) + iteration 1: trace = 6.654587455311328 (0.0686633% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.650159753500438 (0.0665585% change) + iteration 2: trace = 6.650159760210607 (0.0665581% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.648179168070059 (0.029787% change) + iteration 3: trace = 6.648179164838401 (0.0297871% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.647534184460929 (0.00970213% change) + iteration 4: trace = 6.64753416259331 (0.00970241% change) linmin: converged after 3 iterations. - iteration 5: trace = 6.646966615404791 (0.0085384% change) + iteration 5: trace = 6.6469666136075 (0.0085381% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.645994017622721 (0.0146333% change) - linmin: converged after 5 iterations. - iteration 7: trace = 6.645304729701829 (0.010372% change) + iteration 6: trace = 6.645994018177636 (0.0146332% change) linmin: converged after 3 iterations. - iteration 8: trace = 6.644933056210284 (0.00559318% change) + iteration 7: trace = 6.64530472666308 (0.0103721% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.644423335852698 (0.00767111% change) + iteration 8: trace = 6.644933052356651 (0.00559319% change) linmin: converged after 3 iterations. - iteration 10: trace = 6.644201156406162 (0.0033439% change) + iteration 9: trace = 6.644423335856935 (0.00767105% change) linmin: converged after 3 iterations. - iteration 11: trace = 6.643990279910868 (0.00317389% change) + iteration 10: trace = 6.64420115647265 (0.0033439% change) + linmin: converged after 3 iterations. + iteration 11: trace = 6.643990275840968 (0.00317396% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.643843516962854 (0.00220898% change) - linmin: converged after 5 iterations. - iteration 13: trace = 6.64356475664805 (0.00419586% change) + iteration 12: trace = 6.643843510252407 (0.00220902% change) + linmin: converged after 3 iterations. + iteration 13: trace = 6.643564751930795 (0.00419583% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.643279223213847 (0.00429799% change) + iteration 14: trace = 6.64327911203505 (0.00429959% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.64307162450148 (0.00312499% change) + iteration 15: trace = 6.64307162272011 (0.00312335% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.64297479951876 (0.00145754% change) + iteration 16: trace = 6.642974799946697 (0.00145751% change) linmin: converged after 4 iterations. - iteration 17: trace = 6.642909148385201 (0.000988284% change) - linmin: converged after 3 iterations. - iteration 18: trace = 6.642890172549851 (0.000285656% change) + iteration 17: trace = 6.642909147828732 (0.000988299% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.642868866693247 (0.000320732% change) + 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 = 6.642841257630105 (0.00041562% change) - linmin: converged after 7 iterations. - iteration 21: trace = 6.642822878207463 (0.000276681% change) + iteration 20: trace = 6.642841255990717 (0.000415639% change) + linmin: converged after 4 iterations. + iteration 21: trace = 6.642822870559128 (0.000276771% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.642805066181122 (0.00026814% change) + iteration 22: trace = 6.642805065880108 (0.000268029% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.642791440748623 (0.000205116% change) + iteration 23: trace = 6.64279144083442 (0.00020511% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.642785630165085 (8.74721e-05% change) + iteration 24: trace = 6.642785631391333 (8.74549e-05% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.642782971944859 (4.00167e-05% change) + iteration 25: trace = 6.642782971983666 (4.00345e-05% change) linmin: converged after 4 iterations. - iteration 26: trace = 6.642780010487694 (4.45816e-05% change) + iteration 26: trace = 6.642780010618989 (4.45802e-05% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.642778215782385 (2.70174e-05% change) - linmin: converged after 3 iterations. - iteration 28: trace = 6.642777033708898 (1.77949e-05% change) - large trace change predicted (3.72446e-05%) - linmin: converged after 5 iterations. - iteration 29: trace = 6.642774560627688 (3.72296e-05% change) + iteration 27: trace = 6.64277821577196 (2.70195e-05% change) linmin: converged after 3 iterations. - iteration 30: trace = 6.642773633112364 (1.39628e-05% change) - linmin: converged after 3 iterations. - iteration 31: trace = 6.642772722801835 (1.37038e-05% change) + iteration 28: trace = 6.642777033771829 (1.77938e-05% change) + large trace change predicted (3.72453e-05%) linmin: converged after 4 iterations. - iteration 32: trace = 6.642771828223156 (1.34669e-05% change) + iteration 29: trace = 6.642774560640914 (3.72304e-05% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.642770875717687 (1.4339e-05% change) + iteration 30: trace = 6.642773633138377 (1.39626e-05% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.642770553609214 (4.84901e-06% change) + 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) linmin: converged after 5 iterations. - iteration 35: trace = 6.642770128424434 (6.40071e-06% change) + iteration 34: trace = 6.642770553794994 (4.84685e-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) + iteration 35: trace = 6.642770128430119 (6.40343e-06% change) linmin: converged after 3 iterations. - iteration 38: trace = 6.642769636192451 (2.11605e-06% change) - linmin: converged after 2 iterations. - iteration 39: trace = 6.64276952985813 (1.60075e-06% change) + iteration 36: trace = 6.642769885778785 (3.65286e-06% change) + linmin: converged after 4 iterations. + iteration 37: trace = 6.642769776764544 (1.6411e-06% change) linmin: converged after 3 iterations. - iteration 40: trace = 6.64276948221908 (7.17156e-07% change) + iteration 38: trace = 6.642769636191611 (2.11618e-06% change) linmin: converged after 2 iterations. - iteration 41: trace = 6.642769417339405 (9.76696e-07% change) - linmin: converged after 3 iterations. - iteration 42: trace = 6.6427693807117 (5.51392e-07% change) + iteration 39: trace = 6.642769529879722 (1.60042e-06% change) + linmin: converged after 7 iterations. + iteration 40: trace = 6.64276948230084 (7.16251e-07% change) + linmin: converged after 2 iterations. + iteration 41: trace = 6.642769417347594 (9.77804e-07% change) linmin: converged after 3 iterations. - iteration 43: trace = 6.642769352213377 (4.29013e-07% change) + iteration 42: trace = 6.642769380718568 (5.51412e-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) linmin: converged after 4 iterations. - iteration 44: trace = 6.64276933500741 (2.59018e-07% change) + 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) linmin: converged after 4 iterations. - iteration 45: trace = 6.642769308410065 (4.00395e-07% change) + iteration 48: trace = 6.642769278113336 (1.19206e-07% change) linmin: converged after 4 iterations. - 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) + 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) linmin: converged after 4 iterations. - iteration 49: trace = 6.642769268633557 (1.42662e-07% change) + iteration 52: trace = 6.642769254860999 (5.24881e-08% change) linmin: converged after 4 iterations. - iteration 50: trace = 6.642769264678993 (5.95319e-08% change) + 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) linmin: converged after 4 iterations. - iteration 51: trace = 6.642769258340143 (9.54248e-08% change) + 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) linmin: converged after 4 iterations. - iteration 52: trace = 6.642769254869387 (5.22486e-08% change) - linmin: converged after 3 iterations. - iteration 53: trace = 6.642769253457879 (2.12488e-08% change) + 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) linmin: converged after 4 iterations. - iteration 54: trace = 6.642769251332982 (3.19881e-08% change) + iteration 63: trace = 6.642769245361455 (3.54427e-09% change) linmin: converged after 5 iterations. - 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) + iteration 64: trace = 6.642769245059515 (4.54539e-09% change) linmin: converged after 24 iterations. - 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 61: trace = 6.642769245799185 (3.87116e-09% change) + 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 62: trace = 6.642769245599225 (3.01019e-09% change) - linmin: converged after 6 iterations. - iteration 63: trace = 6.642769245362293 (3.56677e-09% change) - linmin: converged after 4 iterations. - 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) + iteration 67: trace = 6.642769244785121 (1.21759e-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 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 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) linmin: converged after 6 iterations. - iteration 72: trace = 6.642769244637283 (3.15613e-10% change) - linmin: converged after 9 iterations. - iteration 73: trace = 6.642769244619499 (2.6772e-10% change) + iteration 72: trace = 6.64276924463728 (3.17284e-10% change) + linmin: converged after 11 iterations. + iteration 73: trace = 6.642769244619855 (2.62318e-10% change) linmin: converged after 4 iterations. - iteration 74: trace = 6.642769244609692 (1.47638e-10% change) + iteration 74: trace = 6.64276924460999 (1.48507e-10% change) + linmin: converged after 9 iterations. + iteration 75: trace = 6.642769244598637 (1.70903e-10% change) linmin: converged after 4 iterations. - iteration 75: trace = 6.642769244598619 (1.66691e-10% change) + iteration 76: trace = 6.64276924458175 (2.54215e-10% change) linmin: converged after 3 iterations. - iteration 76: trace = 6.642769244581716 (2.54456e-10% change) - linmin: converged after 17 iterations. - iteration 77: trace = 6.642769244576439 (7.94481e-11% change) + iteration 77: trace = 6.642769244576464 (7.95685e-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: 9.382333993911743 +elapsed time for k point: 0.45272040367126465 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.687429231640419 (0.117813% change) + iteration 1: trace = 6.687429231511185 (0.117813% change) linmin: converged after 3 iterations. - iteration 2: trace = 6.682646867031265 (0.0715383% change) + iteration 2: trace = 6.682646875626627 (0.0715382% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.679627759806239 (0.0451885% change) - linmin: converged after 5 iterations. - iteration 4: trace = 6.674424626067543 (0.0779259% change) + iteration 3: trace = 6.679627759254707 (0.0451887% change) + linmin: converged after 4 iterations. + iteration 4: trace = 6.674424623045876 (0.077926% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.670593887939423 (0.0574108% change) + iteration 5: trace = 6.670593818216934 (0.0574118% change) linmin: converged after 3 iterations. - iteration 6: trace = 6.669532519250804 (0.0159124% change) + iteration 6: trace = 6.669532380670411 (0.0159135% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.668698910283753 (0.0124995% change) + iteration 7: trace = 6.668698883194505 (0.0124979% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.667450154203845 (0.0187274% change) + iteration 8: trace = 6.667450150690025 (0.018727% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.666854298069175 (0.00893719% change) + iteration 9: trace = 6.66685421691059 (0.00893836% change) linmin: converged after 3 iterations. - iteration 10: trace = 6.666561044023348 (0.00439878% change) - large trace change predicted (0.0103227%) - linmin: converged after 3 iterations. - iteration 11: trace = 6.665873849220906 (0.0103086% change) + 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) linmin: converged after 3 iterations. - iteration 12: trace = 6.665343892343184 (0.00795061% change) + iteration 12: trace = 6.66534367843415 (0.00795357% change) + linmin: converged after 5 iterations. + iteration 13: trace = 6.664960567151565 (0.00574798% change) linmin: converged after 4 iterations. - iteration 13: trace = 6.664960722616507 (0.00574885% change) + iteration 14: trace = 6.66447182671495 (0.00733325% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.664471827485924 (0.00733557% change) - linmin: converged after 5 iterations. - iteration 15: trace = 6.664343409130835 (0.00192693% change) + iteration 15: trace = 6.66434339982356 (0.00192706% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.664235402926991 (0.00162067% change) + iteration 16: trace = 6.66423537972366 (0.00162088% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.664099943254497 (0.00203266% change) + iteration 17: trace = 6.664099941917526 (0.00203233% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.663928209547941 (0.00257703% change) + iteration 18: trace = 6.663928212821615 (0.00257696% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.663861687818067 (0.000998241% change) + iteration 19: trace = 6.663861709370718 (0.000997967% change) linmin: converged after 4 iterations. - iteration 20: trace = 6.663812771949349 (0.00073405% change) + iteration 20: trace = 6.663812777113738 (0.000734295% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.663735502864748 (0.00115954% change) - linmin: converged after 5 iterations. - iteration 22: trace = 6.66367466614615 (0.000912956% change) + iteration 21: trace = 6.663735503528859 (0.00115961% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.663634526974308 (0.00060236% change) - linmin: converged after 7 iterations. - iteration 24: trace = 6.663593038759096 (0.000622608% change) + iteration 22: trace = 6.663674701397493 (0.000912437% change) linmin: converged after 3 iterations. - 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) + iteration 23: trace = 6.663634535229166 (0.000602765% change) + linmin: converged after 6 iterations. + iteration 24: trace = 6.663593038411381 (0.000622737% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.663543235825781 (8.72225e-05% change) + iteration 25: trace = 6.663573597485097 (0.000291749% change) linmin: converged after 3 iterations. - 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%) + iteration 26: trace = 6.663564028806269 (0.000143597% change) linmin: converged after 3 iterations. - iteration 31: trace = 6.663527560499054 (0.000126966% change) + iteration 27: trace = 6.663549047974307 (0.000224817% change) linmin: converged after 4 iterations. - iteration 32: trace = 6.663522796309925 (7.14965e-05% change) + iteration 28: trace = 6.663543234598157 (8.72415e-05% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.663519837202252 (4.44076e-05% change) + iteration 29: trace = 6.663539629620816 (5.41e-05% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.663516772772216 (4.59882e-05% change) + iteration 30: trace = 6.663536020747423 (5.41585e-05% change) + large trace change predicted (0.000126928%) linmin: converged after 4 iterations. - iteration 35: trace = 6.663513850280391 (4.38581e-05% change) - linmin: converged after 3 iterations. - 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) + iteration 31: trace = 6.663527560554203 (0.000126963% change) + linmin: converged after 12 iterations. + iteration 32: trace = 6.663522796841909 (7.14894e-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%) + 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) linmin: converged after 4 iterations. - iteration 40: trace = 6.663508039374552 (1.53082e-05% change) + iteration 36: trace = 6.663512817242067 (1.5493e-05% change) + large trace change predicted (3.44646e-05%) linmin: converged after 4 iterations. - iteration 41: trace = 6.663507363208089 (1.01473e-05% change) + iteration 37: trace = 6.663510520469217 (3.44679e-05% change) linmin: converged after 3 iterations. - iteration 42: trace = 6.663506896333666 (7.00644e-06% change) + iteration 38: trace = 6.663509473661299 (1.57096e-05% change) linmin: converged after 3 iterations. - iteration 43: trace = 6.663506558684439 (5.06714e-06% change) + iteration 39: trace = 6.663509059368947 (6.21733e-06% change) + large trace change predicted (1.53076e-05%) linmin: converged after 3 iterations. - iteration 44: trace = 6.663506414193118 (2.1684e-06% change) + iteration 40: trace = 6.663508039277591 (1.53086e-05% change) + linmin: converged after 8 iterations. + iteration 41: trace = 6.663507363532601 (1.0141e-05% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.663506331223576 (1.24513e-06% change) + iteration 42: trace = 6.663506896337038 (7.01126e-06% change) linmin: converged after 4 iterations. - iteration 46: trace = 6.663506214966994 (1.74468e-06% change) - linmin: converged after 3 iterations. - iteration 47: trace = 6.663506039883719 (2.62749e-06% change) + 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) linmin: converged after 3 iterations. - iteration 48: trace = 6.663505983850816 (8.40892e-07% change) + iteration 46: trace = 6.663506214951667 (1.74659e-06% change) linmin: converged after 3 iterations. - iteration 49: trace = 6.663505907541484 (1.14518e-06% change) - linmin: converged after 5 iterations. - iteration 50: trace = 6.663505851042529 (8.47886e-07% change) + iteration 47: trace = 6.663506039919197 (2.62673e-06% 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) + iteration 48: trace = 6.663505983939295 (8.40097e-07% change) linmin: converged after 4 iterations. - iteration 54: trace = 6.663505741504925 (3.75632e-07% change) - linmin: converged after 22 iterations. - iteration 55: trace = 6.663505723706266 (2.67107e-07% change) + iteration 49: trace = 6.663505907522652 (1.14679e-06% change) + linmin: converged after 5 iterations. + iteration 50: trace = 6.663505851032006 (8.47762e-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) linmin: converged after 3 iterations. - iteration 56: trace = 6.663505707385099 (2.44934e-07% change) + iteration 53: trace = 6.663505766531589 (3.59718e-07% change) + linmin: converged after 4 iterations. + iteration 54: trace = 6.663505741478836 (3.7597e-07% change) linmin: converged after 3 iterations. - iteration 57: trace = 6.663505697273749 (1.51742e-07% change) + 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) linmin: converged after 5 iterations. - iteration 58: trace = 6.663505694691338 (3.87545e-08% change) + iteration 62: trace = 6.663505684949753 (1.87722e-08% change) linmin: converged after 4 iterations. - iteration 59: trace = 6.663505691929068 (4.14537e-08% change) - linmin: converged after 7 iterations. - iteration 60: trace = 6.663505688934807 (4.49352e-08% change) + iteration 63: trace = 6.663505683327255 (2.4349e-08% change) linmin: converged after 4 iterations. - iteration 61: trace = 6.663505686194938 (4.11175e-08% change) - linmin: converged after 3 iterations. - iteration 62: trace = 6.663505684948923 (1.86991e-08% change) + iteration 64: trace = 6.663505682009577 (1.97745e-08% change) linmin: converged after 4 iterations. - 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 66: trace = 6.663505680001291 (1.95623e-08% change) + iteration 65: trace = 6.663505681307788 (1.05318e-08% change) + linmin: converged after 34 iterations. + iteration 66: trace = 6.663505680001043 (1.96105e-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 69: trace = 6.663505678470032 (4.17015e-09% change) + iteration 67: trace = 6.663505679184849 (1.22487e-08% change) + linmin: converged after 12 iterations. + iteration 68: trace = 6.663505678748463 (6.5489e-09% change) + linmin: converged after 6 iterations. + iteration 69: trace = 6.663505678470028 (4.17851e-09% change) resetting CG direction... + 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 70: trace = 6.663505678326204 (2.15844e-09% change) + iteration 72: trace = 6.663505678093959 (1.99322e-09% change) + 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) linmin: converged after 4 iterations. - iteration 71: trace = 6.663505678226792 (1.49189e-09% change) - linmin: converged after 13 iterations. - iteration 72: trace = 6.663505678093929 (1.99388e-09% change) + iteration 75: trace = 6.663505677805617 (1.55237e-09% change) linmin: converged after 5 iterations. - iteration 73: trace = 6.663505677966341 (1.91474e-09% change) - linmin: converged after 26 iterations. - iteration 74: trace = 6.6635056779092 (8.57521e-10% change) + iteration 76: trace = 6.66350567774159 (9.60861e-10% change) linmin: converged after 4 iterations. - 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) + iteration 77: trace = 6.663505677713072 (4.27967e-10% change) + linmin: converged after 15 iterations. + iteration 78: trace = 6.663505677677868 (5.28308e-10% change) linmin: converged after 3 iterations. - iteration 79: trace = 6.663505677642716 (5.27468e-10% change) + iteration 79: trace = 6.66350567764272 (5.27482e-10% change) linmin: converged after 3 iterations. - iteration 80: trace = 6.663505677622147 (3.08686e-10% change) - linmin: converged after 8 iterations. - iteration 81: trace = 6.66350567759535 (4.02136e-10% change) + 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) linmin: converged after 3 iterations. - iteration 82: trace = 6.663505677568827 (3.98044e-10% change) - linmin: converged after 18 iterations. - iteration 83: trace = 6.663505677549109 (2.95904e-10% change) + 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) linmin: converged after 6 iterations. - 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) + iteration 87: trace = 6.66350567751532 (7.30029e-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: 6.1521079540252686 +elapsed time for k point: 0.5103013515472412 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.744447307474669 (0.144043% change) + iteration 1: trace = 6.744447319829122 (0.144043% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.737973941565899 (0.0960268% change) + iteration 2: trace = 6.737973961372528 (0.0960266% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.7321417456039 (0.0865946% change) + iteration 3: trace = 6.732141747682221 (0.0865949% change) linmin: converged after 8 iterations. - iteration 4: trace = 6.724828793447526 (0.108686% change) + iteration 4: trace = 6.724828796500679 (0.108686% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.721434238463905 (0.0504907% change) + iteration 5: trace = 6.721434241355379 (0.0504907% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.718962204375529 (0.0367851% change) + iteration 6: trace = 6.718962205415226 (0.0367852% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.71754313371084 (0.0211226% change) - linmin: converged after 3 iterations. - iteration 8: trace = 6.716463676546428 (0.0160705% change) + iteration 7: trace = 6.717543134764343 (0.0211226% change) + linmin: converged after 4 iterations. + iteration 8: trace = 6.716463675707937 (0.0160705% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.715767540221497 (0.0103652% change) + iteration 9: trace = 6.715767540648555 (0.0103651% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.714605751396071 (0.0173009% change) + iteration 10: trace = 6.714605751548929 (0.0173009% change) linmin: converged after 4 iterations. - iteration 11: trace = 6.713521993031621 (0.0161416% change) + iteration 11: trace = 6.713521985435469 (0.0161417% change) linmin: converged after 3 iterations. - iteration 12: trace = 6.712581835798039 (0.0140049% change) + iteration 12: trace = 6.712581835313906 (0.0140048% change) linmin: converged after 3 iterations. - iteration 13: trace = 6.711589814736715 (0.0147796% change) + iteration 13: trace = 6.71158981476003 (0.0147796% change) linmin: converged after 3 iterations. - iteration 14: trace = 6.710907669805348 (0.0101642% change) + iteration 14: trace = 6.710907669864163 (0.0101642% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.710743952061529 (0.00243961% change) + iteration 15: trace = 6.710743952111041 (0.00243961% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.710422647110722 (0.00478803% change) + iteration 16: trace = 6.710422647231451 (0.00478803% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.710149736315026 (0.00406705% change) + iteration 17: trace = 6.710149736269088 (0.00406705% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.709926499306195 (0.00332691% change) + iteration 18: trace = 6.709926499244011 (0.00332691% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.70961522287071 (0.00463915% change) + iteration 19: trace = 6.709615222871843 (0.00463915% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.709383090015506 (0.00345976% change) - linmin: converged after 3 iterations. - iteration 21: trace = 6.709272386637894 (0.00164999% change) + iteration 20: trace = 6.709383090117643 (0.00345976% change) linmin: converged after 4 iterations. - iteration 22: trace = 6.709164433611233 (0.00160903% change) + iteration 21: trace = 6.709272387074732 (0.00164999% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.709082283800279 (0.00122445% change) + iteration 22: trace = 6.709164433556145 (0.00160903% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.709040657597047 (0.000620447% change) - linmin: converged after 6 iterations. - iteration 25: trace = 6.709012986509509 (0.000412446% change) + 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 26: trace = 6.708973601273001 (0.000587051% change) + iteration 25: trace = 6.709012986499432 (0.000412444% change) + linmin: converged after 4 iterations. + iteration 26: trace = 6.708973601301382 (0.000587051% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.708949150197562 (0.000364454% change) + iteration 27: trace = 6.708949150379244 (0.000364452% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.708939654361957 (0.00014154% change) + iteration 28: trace = 6.708939654510758 (0.00014154% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.708921851625929 (0.000265359% change) + iteration 29: trace = 6.708921851624748 (0.000265361% change) linmin: converged after 3 iterations. - 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) + 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) linmin: converged after 3 iterations. - iteration 33: trace = 6.708883944390179 (0.000145687% change) + iteration 33: trace = 6.708883944464088 (0.000145686% change) linmin: converged after 3 iterations. - 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) + iteration 34: trace = 6.708879439481632 (6.71495e-05% change) linmin: converged after 3 iterations. - 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) + iteration 35: trace = 6.708871489178604 (0.000118504% change) + linmin: converged after 3 iterations. + iteration 36: trace = 6.708866031173699 (8.13551e-05% change) linmin: converged after 3 iterations. - iteration 40: trace = 6.708856997908971 (2.16128e-05% change) + iteration 37: trace = 6.708863196868343 (4.22472e-05% change) linmin: converged after 3 iterations. - iteration 41: trace = 6.708854902056788 (3.12401e-05% change) + iteration 38: trace = 6.708860828992465 (3.52947e-05% change) + linmin: converged after 3 iterations. + iteration 39: trace = 6.708858447883698 (3.5492e-05% change) linmin: converged after 4 iterations. - iteration 42: trace = 6.708852610114659 (3.41629e-05% change) + iteration 40: trace = 6.708856997940599 (2.16124e-05% change) linmin: converged after 4 iterations. - iteration 43: trace = 6.708851929347248 (1.01473e-05% change) + iteration 41: trace = 6.708854902056196 (3.12406e-05% change) linmin: converged after 3 iterations. - iteration 44: trace = 6.70885123765442 (1.03102e-05% change) + iteration 42: trace = 6.708852610091869 (3.41633e-05% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.708850275606772 (1.434e-05% change) + iteration 43: trace = 6.708851929347837 (1.0147e-05% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.708849646092554 (9.38334e-06% change) + iteration 44: trace = 6.708851237630113 (1.03105e-05% change) linmin: converged after 3 iterations. - 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) + iteration 45: trace = 6.708850275593168 (1.43398e-05% change) linmin: converged after 3 iterations. - iteration 50: trace = 6.708847658426974 (3.28713e-06% change) - large trace change predicted (7.009e-06%) + iteration 46: trace = 6.70884964610264 (9.38299e-06% change) linmin: converged after 3 iterations. - 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) + iteration 47: trace = 6.708848882323291 (1.13847e-05% change) linmin: converged after 3 iterations. - iteration 54: trace = 6.708846387828648 (3.44988e-06% change) + iteration 48: trace = 6.70884831288727 (8.48784e-06% change) linmin: converged after 3 iterations. - iteration 55: trace = 6.708846177691116 (3.13225e-06% change) - linmin: converged after 2 iterations. - iteration 56: trace = 6.708846099872972 (1.15993e-06% change) + iteration 49: trace = 6.708847878958689 (6.468e-06% change) linmin: converged after 3 iterations. - 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) + iteration 50: trace = 6.708847658426824 (3.28718e-06% change) + large trace change predicted (7.00903e-06%) linmin: converged after 3 iterations. - iteration 60: trace = 6.708845822810293 (7.3073e-07% change) - linmin: converged after 4 iterations. - iteration 61: trace = 6.708845760354881 (9.30941e-07% change) + iteration 51: trace = 6.708847188184538 (7.00929e-06% change) + linmin: converged after 23 iterations. + iteration 52: trace = 6.708846832162545 (5.30675e-06% change) linmin: converged after 3 iterations. - 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) + iteration 53: trace = 6.708846619270131 (3.17331e-06% change) linmin: converged after 4 iterations. - iteration 65: trace = 6.708845680311983 (3.24847e-07% change) - linmin: converged after 12 iterations. - iteration 66: trace = 6.708845664242044 (2.39534e-07% change) + iteration 54: trace = 6.708846387818853 (3.44994e-06% change) + linmin: converged after 4 iterations. + iteration 55: trace = 6.70884617767422 (3.13235e-06% change) + linmin: converged after 3 iterations. + iteration 56: trace = 6.708846099858042 (1.1599e-06% change) linmin: converged after 4 iterations. - iteration 67: trace = 6.708845650776603 (2.00712e-07% change) + iteration 57: trace = 6.708845988806679 (1.6553e-06% change) linmin: converged after 3 iterations. - iteration 68: trace = 6.708845645403581 (8.00886e-08% change) + 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) + 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) linmin: converged after 3 iterations. - iteration 69: trace = 6.708845642039955 (5.01372e-08% change) + 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) resetting CG direction... linmin: converged after 4 iterations. - 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) + iteration 70: trace = 6.708845640022382 (3.00617e-08% change) linmin: converged after 4 iterations. - 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) + 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) linmin: converged after 4 iterations. - iteration 79: trace = 6.708845625403788 (1.72515e-08% change) + iteration 74: trace = 6.708845630875617 (3.14707e-08% change) linmin: converged after 4 iterations. - iteration 80: trace = 6.708845624796508 (9.05194e-09% change) - linmin: converged after 19 iterations. - iteration 81: trace = 6.708845624335558 (6.87079e-09% change) + 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) linmin: converged after 4 iterations. - iteration 82: trace = 6.708845623794145 (8.07014e-09% change) + 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) linmin: converged after 4 iterations. - iteration 83: trace = 6.708845623392814 (5.98211e-09% change) + iteration 82: trace = 6.708845623793696 (8.07277e-09% change) linmin: converged after 21 iterations. - iteration 84: trace = 6.708845623153993 (3.5598e-09% change) - linmin: converged after 6 iterations. - iteration 85: trace = 6.708845622824449 (4.91207e-09% change) + iteration 83: trace = 6.708845623387073 (6.061e-09% change) linmin: converged after 4 iterations. - 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 92: trace = 6.708845621907859 (1.0307e-09% change) - linmin: converged after 2 iterations. - iteration 93: trace = 6.708845621870026 (5.63925e-10% change) + iteration 84: trace = 6.708845623152627 (3.49458e-09% change) + linmin: converged after 7 iterations. + iteration 85: trace = 6.708845622824246 (4.89474e-09% change) linmin: converged after 4 iterations. - iteration 94: trace = 6.708845621841363 (4.27246e-10% change) - linmin: converged after 13 iterations. - iteration 95: trace = 6.708845621811631 (4.43173e-10% change) + 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) linmin: converged after 4 iterations. - iteration 96: trace = 6.708845621769525 (6.27617e-10% change) + 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) linmin: converged after 4 iterations. - iteration 97: trace = 6.708845621746176 (3.48025e-10% change) + iteration 93: trace = 6.708845621869335 (5.73695e-10% change) linmin: converged after 3 iterations. - iteration 98: trace = 6.708845621736186 (1.48911e-10% change) + iteration 94: trace = 6.708845621841251 (4.18615e-10% change) linmin: converged after 13 iterations. - iteration 99: trace = 6.708845621726324 (1.47005e-10% change) + 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) linmin: converged after 6 iterations. - iteration 100: trace = 6.70884562171491 (1.70133e-10% change) + 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) linmin: converged after 4 iterations. - iteration 101: trace = 6.708845621705029 (1.47283e-10% change) + iteration 101: trace = 6.708845621705082 (1.46396e-10% change) linmin: converged after 3 iterations. - iteration 102: trace = 6.708845621699838 (7.73682e-11% change) + iteration 102: trace = 6.708845621699862 (7.78183e-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: 7.408286809921265 +elapsed time for k point: 0.5979204177856445 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.789698640861451 (0.215819% change) + iteration 1: trace = 6.789698633809191 (0.215819% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.777922877737041 (0.173586% change) + iteration 2: trace = 6.777922874907878 (0.173586% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.769206258646129 (0.128686% change) + iteration 3: trace = 6.769206258588999 (0.128686% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.763253551367551 (0.0879767% change) + iteration 4: trace = 6.763253549953755 (0.0879767% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.760899926657764 (0.0348062% change) + iteration 5: trace = 6.760899925054087 (0.0348062% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.75868135455443 (0.0328201% change) + iteration 6: trace = 6.758681354754137 (0.0328201% change) linmin: converged after 3 iterations. - iteration 7: trace = 6.757086651767944 (0.0235977% change) + iteration 7: trace = 6.757086651621764 (0.0235977% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.755832192494575 (0.0185668% change) + iteration 8: trace = 6.755832192148723 (0.0185668% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.754118495440428 (0.0253694% change) + iteration 9: trace = 6.754118495779664 (0.0253694% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.751749081141424 (0.0350872% change) + iteration 10: trace = 6.751749081335605 (0.0350872% change) linmin: converged after 3 iterations. - iteration 11: trace = 6.749302805579795 (0.0362383% change) + iteration 11: trace = 6.749302803233563 (0.0362383% change) linmin: converged after 3 iterations. - iteration 12: trace = 6.748516481467488 (0.0116511% change) + iteration 12: trace = 6.748516481140149 (0.0116511% change) linmin: converged after 4 iterations. - iteration 13: trace = 6.747249224483678 (0.0187801% change) + iteration 13: trace = 6.747249224640233 (0.0187801% change) linmin: converged after 3 iterations. - iteration 14: trace = 6.746632665005198 (0.00913836% change) + iteration 14: trace = 6.746632665094483 (0.00913836% change) linmin: converged after 4 iterations. - iteration 15: trace = 6.745834466951791 (0.0118318% change) + iteration 15: trace = 6.745834465752674 (0.0118318% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.745082856580287 (0.0111425% change) + iteration 16: trace = 6.745082856496751 (0.0111424% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.743977418317787 (0.0163901% change) + iteration 17: trace = 6.743977418818899 (0.0163901% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.743390381107973 (0.00870499% change) + iteration 18: trace = 6.743390383242796 (0.00870497% change) linmin: converged after 4 iterations. - iteration 19: trace = 6.743072677318737 (0.00471145% change) + iteration 19: trace = 6.743072678219028 (0.00471147% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.742715957521778 (0.00529031% change) - linmin: converged after 4 iterations. - iteration 21: trace = 6.742464018739581 (0.00373653% change) + iteration 20: trace = 6.742715957574696 (0.00529032% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.742330318042049 (0.00198298% change) + iteration 21: trace = 6.742464020086605 (0.00373651% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.742122762263762 (0.00307845% change) + iteration 22: trace = 6.742330320976678 (0.00198296% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.742003826489738 (0.00176409% change) + iteration 23: trace = 6.742122762408378 (0.00307849% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.741880968194836 (0.0018223% change) + iteration 24: trace = 6.742003826540353 (0.00176409% change) linmin: converged after 3 iterations. - iteration 26: trace = 6.741788400386207 (0.00137304% change) + iteration 25: trace = 6.741880968654315 (0.00182229% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.741624608073153 (0.00242954% change) + iteration 26: trace = 6.741788400424308 (0.00137304% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.741503272403072 (0.00179981% change) + iteration 27: trace = 6.741624608298757 (0.00242954% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.741388489363317 (0.00170265% change) - linmin: converged after 6 iterations. - iteration 30: trace = 6.741262264059208 (0.00187241% change) + iteration 28: trace = 6.741503274116909 (0.00179979% change) linmin: converged after 4 iterations. - iteration 31: trace = 6.741141893549124 (0.00178559% change) + iteration 29: trace = 6.741388490429167 (0.00170266% change) + linmin: converged after 8 iterations. + iteration 30: trace = 6.741262264020804 (0.00187243% change) + linmin: converged after 4 iterations. + iteration 31: trace = 6.741141894022464 (0.00178559% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.741091947525104 (0.000740916% change) - large trace change predicted (0.00157119%) + iteration 32: trace = 6.74109194778558 (0.000740919% change) + large trace change predicted (0.0015712%) linmin: converged after 3 iterations. - iteration 33: trace = 6.740986068049176 (0.00157067% change) + iteration 33: trace = 6.740986068071619 (0.00157067% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.740890539396183 (0.00141714% change) - linmin: converged after 5 iterations. - iteration 35: trace = 6.740821369864309 (0.00102612% change) + iteration 34: trace = 6.740890539238255 (0.00141714% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.740737626272201 (0.00124234% change) + iteration 35: trace = 6.740821369640258 (0.00102612% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.740661828964681 (0.00112447% change) + iteration 36: trace = 6.740737626221328 (0.00124234% change) linmin: converged after 3 iterations. - iteration 38: trace = 6.740629875908607 (0.000474036% change) + iteration 37: trace = 6.740661828861594 (0.00112447% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.740602082860931 (0.000412322% change) + iteration 38: trace = 6.740629875483647 (0.00047404% change) + linmin: converged after 4 iterations. + iteration 39: trace = 6.740602082832254 (0.000412316% change) linmin: converged after 3 iterations. - iteration 40: trace = 6.74057055677319 (0.000467705% change) + iteration 40: trace = 6.740570556701472 (0.000467706% change) + linmin: converged after 15 iterations. + iteration 41: trace = 6.740536128832213 (0.000510757% change) linmin: converged after 4 iterations. - iteration 41: trace = 6.740536129170447 (0.000510753% change) + iteration 42: trace = 6.740511930212224 (0.000359002% change) linmin: converged after 4 iterations. - iteration 42: trace = 6.740511930362675 (0.000359005% change) + iteration 43: trace = 6.740477774203758 (0.000506729% change) linmin: converged after 3 iterations. - iteration 43: trace = 6.740477774219896 (0.00050673% change) + iteration 44: trace = 6.740464323510009 (0.000199551% change) linmin: converged after 3 iterations. - iteration 44: trace = 6.740464323511324 (0.000199551% change) - linmin: converged after 5 iterations. - iteration 45: trace = 6.740454927655737 (0.000139395% change) + iteration 45: trace = 6.740454927660496 (0.000139395% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.740442913037723 (0.000178247% change) - linmin: converged after 4 iterations. - iteration 47: trace = 6.740433220338594 (0.000143799% change) + iteration 46: trace = 6.740442913058701 (0.000178246% change) linmin: converged after 3 iterations. - iteration 48: trace = 6.740427239839696 (8.87258e-05% change) + iteration 47: trace = 6.740433220383139 (0.000143799% change) linmin: converged after 3 iterations. - iteration 49: trace = 6.740422387232863 (7.19926e-05% change) + iteration 48: trace = 6.740427240072998 (8.8723e-05% change) linmin: converged after 3 iterations. - iteration 50: trace = 6.740416731179712 (8.39125e-05% change) + iteration 49: trace = 6.740422387262584 (7.19956e-05% change) linmin: converged after 3 iterations. - iteration 51: trace = 6.740414147974462 (3.83241e-05% change) + iteration 50: trace = 6.740416731226987 (8.39122e-05% change) linmin: converged after 4 iterations. - iteration 52: trace = 6.740411996825589 (3.19142e-05% change) + iteration 51: trace = 6.740414148071736 (3.83234e-05% change) linmin: converged after 3 iterations. - 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 = 6.740405527763937 (1.89557e-05% change) + iteration 52: trace = 6.740411996847174 (3.19153e-05% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.74040426729544 (1.87002e-05% change) + iteration 53: trace = 6.740409269508348 (4.04625e-05% change) + linmin: converged after 4 iterations. + iteration 54: trace = 6.740406805416326 (3.6557e-05% change) linmin: converged after 4 iterations. - iteration 57: trace = 6.740403728431312 (7.99454e-06% change) + iteration 55: trace = 6.740405527769054 (1.8955e-05% change) linmin: converged after 3 iterations. - 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) + 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) linmin: converged after 3 iterations. - iteration 61: trace = 6.740401774569884 (5.44871e-06% change) + iteration 60: trace = 6.740402141855679 (1.18979e-05% change) + linmin: converged after 3 iterations. + iteration 61: trace = 6.740401774602421 (5.44854e-06% change) linmin: converged after 4 iterations. - 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) + iteration 62: trace = 6.740401383698577 (5.79941e-06% change) linmin: converged after 3 iterations. - iteration 65: trace = 6.740400960821545 (1.819e-06% change) - linmin: converged after 20 iterations. - iteration 66: trace = 6.740400775719694 (2.74615e-06% change) + iteration 63: trace = 6.74040121333598 (2.52748e-06% change) + linmin: converged after 11 iterations. + iteration 64: trace = 6.740401083437249 (1.92717e-06% change) linmin: converged after 4 iterations. - iteration 67: trace = 6.740400708161001 (1.00229e-06% change) + iteration 65: trace = 6.740400960825165 (1.81906e-06% change) linmin: converged after 3 iterations. - iteration 68: trace = 6.740400660070397 (7.13468e-07% change) + iteration 66: trace = 6.740400775720624 (2.74619e-06% change) linmin: converged after 4 iterations. - iteration 69: trace = 6.740400622547428 (5.56688e-07% change) + 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) resetting CG direction... + linmin: converged after 6 iterations. + iteration 70: trace = 6.74040060312624 (2.88139e-07% change) linmin: converged after 3 iterations. - iteration 70: trace = 6.740400603121152 (2.88207e-07% change) - linmin: converged after 25 iterations. - iteration 71: trace = 6.740400587234104 (2.35699e-07% change) + 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) linmin: converged after 3 iterations. - iteration 72: trace = 6.740400563942032 (3.45559e-07% change) + iteration 75: trace = 6.740400502328089 (2.85455e-07% change) linmin: converged after 3 iterations. - iteration 73: trace = 6.74040053383458 (4.46672e-07% change) - linmin: converged after 2 iterations. - iteration 74: trace = 6.740400521561845 (1.82077e-07% change) - linmin: converged after 2 iterations. - iteration 75: trace = 6.740400502327783 (2.85355e-07% change) + iteration 76: trace = 6.740400485759526 (2.4581e-07% change) + linmin: converged after 5 iterations. + iteration 77: trace = 6.740400468356567 (2.58189e-07% change) linmin: converged after 2 iterations. - iteration 76: trace = 6.740400485760162 (2.45796e-07% change) + iteration 78: trace = 6.740400451031929 (2.57027e-07% change) + linmin: converged after 5 iterations. + iteration 79: trace = 6.740400430663574 (3.02183e-07% change) linmin: converged after 3 iterations. - iteration 77: trace = 6.740400468354878 (2.58223e-07% change) + 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 78: trace = 6.740400451032714 (2.5699e-07% change) - linmin: converged after 8 iterations. - iteration 79: trace = 6.740400430663469 (3.02196e-07% change) - linmin: converged after 3 iterations. - iteration 80: trace = 6.740400419605584 (1.64054e-07% change) + iteration 84: trace = 6.740400376231782 (1.57827e-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 81: trace = 6.740400411510347 (1.201e-07% change) + iteration 88: trace = 6.740400333644134 (7.15885e-08% change) + linmin: converged after 8 iterations. + iteration 89: trace = 6.740400326303966 (1.08898e-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 84: trace = 6.740400376234819 (1.57794e-07% change) + iteration 90: trace = 6.740400316356354 (1.47582e-07% change) + linmin: converged after 3 iterations. + iteration 91: trace = 6.740400308733944 (1.13085e-07% change) linmin: converged after 5 iterations. - iteration 85: trace = 6.740400359188582 (2.52896e-07% change) + iteration 92: trace = 6.740400300065566 (1.28603e-07% change) linmin: converged after 7 iterations. - 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 88: trace = 6.740400333643833 (7.15968e-08% change) + iteration 93: trace = 6.740400294142513 (8.78739e-08% change) linmin: converged after 4 iterations. - iteration 89: trace = 6.740400326303956 (1.08894e-07% change) + iteration 94: trace = 6.740400290938995 (4.75271e-08% change) linmin: converged after 4 iterations. - iteration 90: trace = 6.740400316352233 (1.47643e-07% change) + 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) linmin: converged after 4 iterations. - iteration 91: trace = 6.740400308721648 (1.13207e-07% change) + iteration 98: trace = 6.740400281379826 (3.09896e-08% 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) + 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) linmin: converged after 4 iterations. - 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%) + iteration 103: trace = 6.740400277260739 (1.07637e-08% change) linmin: converged after 4 iterations. - iteration 96: trace = 6.740400285937942 (5.28055e-08% change) + iteration 104: trace = 6.740400276416281 (1.25283e-08% change) linmin: converged after 3 iterations. - iteration 97: trace = 6.740400283463217 (3.67148e-08% change) + 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) linmin: converged after 4 iterations. - iteration 98: trace = 6.74040028134382 (3.14432e-08% change) + 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) linmin: converged after 6 iterations. - iteration 99: trace = 6.740400280029284 (1.95023e-08% change) - linmin: converged after 14 iterations. - iteration 100: trace = 6.740400279556239 (7.01806e-09% change) + iteration 113: trace = 6.740400274513787 (4.30728e-10% change) + linmin: converged after 13 iterations. + iteration 114: trace = 6.740400274462895 (7.55025e-10% change) linmin: converged after 4 iterations. - iteration 101: trace = 6.740400278706889 (1.26009e-08% change) + 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) linmin: converged after 9 iterations. - iteration 102: trace = 6.740400277957828 (1.1113e-08% change) - linmin: converged after 4 iterations. - 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) + iteration 119: trace = 6.74040027427553 (3.66951e-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 116: trace = 6.740400274346779 (7.44602e-10% change) - linmin: converged after 4 iterations. - iteration 117: trace = 6.740400274324457 (3.31176e-10% change) - linmin: converged after 10 iterations. - iteration 118: trace = 6.740400274300108 (3.61233e-10% change) + iteration 120: trace = 6.740400274262241 (1.97153e-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) + iteration 121: trace = 6.740400274248134 (2.09289e-10% change) + linmin: converged after 4 iterations. + iteration 122: trace = 6.74040027423582 (1.82685e-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. + iteration 123: trace = 6.740400274230122 (8.45301e-11% change) +Finished solving for bands 1 to 8 after 123 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: 11.14944314956665 +elapsed time for k point: 0.7216262817382812 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 6.787869131036962 (0.213562% change) + iteration 1: trace = 6.787868894561756 (0.213566% change) linmin: converged after 3 iterations. - iteration 2: trace = 6.776022184685056 (0.174684% change) + iteration 2: trace = 6.776022097859532 (0.174681% change) linmin: converged after 3 iterations. - iteration 3: trace = 6.769929110656107 (0.0899616% change) + iteration 3: trace = 6.769929070049329 (0.0899609% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.767085903214131 (0.0420064% change) + iteration 4: trace = 6.767085858919716 (0.0420065% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.76529893784572 (0.0264102% change) + iteration 5: trace = 6.765298899184147 (0.0264101% change) linmin: converged after 3 iterations. - iteration 6: trace = 6.763340738832111 (0.0289489% change) + iteration 6: trace = 6.763340703504475 (0.0289489% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.760043765597652 (0.0487596% change) - linmin: converged after 5 iterations. - iteration 8: trace = 6.757627129829937 (0.0357552% change) + iteration 7: trace = 6.760043703128134 (0.04876% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.754120010583084 (0.0519122% change) + iteration 8: trace = 6.757627094571365 (0.0357548% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.751635291017786 (0.036795% change) + iteration 9: trace = 6.754119979398712 (0.0519121% change) linmin: converged after 4 iterations. - iteration 11: trace = 6.749275841749045 (0.0349524% change) + iteration 10: trace = 6.75163525675401 (0.036795% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.748513898439189 (0.0112899% change) - large trace change predicted (0.0342013%) + iteration 11: trace = 6.749275913842616 (0.0349509% change) + linmin: converged after 4 iterations. + iteration 12: trace = 6.748514035543023 (0.0112889% change) + large trace change predicted (0.0342028%) linmin: converged after 3 iterations. - iteration 13: trace = 6.746182767456395 (0.0345488% change) + iteration 13: trace = 6.746182802192854 (0.0345504% change) linmin: converged after 3 iterations. - iteration 14: trace = 6.744300769664274 (0.0279011% change) + iteration 14: trace = 6.744301253387214 (0.0278945% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.742003412442922 (0.0340695% change) + iteration 15: trace = 6.742003628869275 (0.0340734% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.740281200562176 (0.0255478% change) + iteration 16: trace = 6.740281272288031 (0.0255499% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.739215643646952 (0.01581% change) + iteration 17: trace = 6.739215834939365 (0.0158083% change) linmin: converged after 4 iterations. - iteration 18: trace = 6.738862055027246 (0.00524687% change) - linmin: converged after 3 iterations. - iteration 19: trace = 6.738332326270477 (0.00786111% change) + iteration 18: trace = 6.738862256984321 (0.00524671% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.737625986131111 (0.010483% change) + iteration 19: trace = 6.73833234994108 (0.00786376% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.737211471468036 (0.00615243% change) + iteration 20: trace = 6.737625971738113 (0.0104835% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.736596736496211 (0.00912489% change) + iteration 21: trace = 6.737211474384879 (0.00615217% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.736116024152479 (0.00713609% change) + iteration 22: trace = 6.736596697591564 (0.00912551% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.735569729691633 (0.00811026% change) + iteration 23: trace = 6.736116014632835 (0.00713565% change) + linmin: converged after 4 iterations. + iteration 24: trace = 6.735569710627169 (0.0081104% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.735310739414691 (0.00384519% change) + iteration 25: trace = 6.735310736430284 (0.00384495% change) linmin: converged after 3 iterations. - iteration 26: trace = 6.734879755717884 (0.00639907% change) + iteration 26: trace = 6.734879759572813 (0.00639897% change) linmin: converged after 4 iterations. - iteration 27: trace = 6.734393207020597 (0.00722457% change) + iteration 27: trace = 6.734393376777808 (0.00722211% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.733901757301224 (0.00729788% change) + iteration 28: trace = 6.733901809133098 (0.00729963% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.733209964646174 (0.0102738% change) + iteration 29: trace = 6.733209907494645 (0.0102754% change) linmin: converged after 5 iterations. - iteration 30: trace = 6.732349680864258 (0.0127775% change) + iteration 30: trace = 6.73234965260204 (0.0127771% change) linmin: converged after 4 iterations. - iteration 31: trace = 6.731921993238844 (0.00635293% change) + iteration 31: trace = 6.731921757479517 (0.00635601% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.731461181293171 (0.00684541% change) + iteration 32: trace = 6.73146114838392 (0.0068424% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.731024364467298 (0.00648939% change) + iteration 33: trace = 6.731024257593041 (0.00649049% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.730758295826775 (0.00395295% change) + iteration 34: trace = 6.730758281390215 (0.00395157% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.730487963239781 (0.00401646% change) + iteration 35: trace = 6.730487896341662 (0.00401724% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.730155609994504 (0.00493815% change) + iteration 36: trace = 6.730155611095073 (0.00493714% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.729721020072288 (0.00645756% change) + iteration 37: trace = 6.72972126355817 (0.00645396% change) linmin: converged after 4 iterations. - iteration 38: trace = 6.729527784822336 (0.00287141% change) + iteration 38: trace = 6.729527916186817 (0.00287308% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.729325321973416 (0.00300862% change) + iteration 39: trace = 6.729325307392039 (0.00301079% change) linmin: converged after 4 iterations. - iteration 40: trace = 6.729238834151795 (0.00128525% change) + iteration 40: trace = 6.729238816203681 (0.0012853% change) linmin: converged after 3 iterations. - 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) + 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 44: trace = 6.728962331344335 (0.000813154% change) + iteration 43: trace = 6.729017040020709 (0.0015318% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.728906736029314 (0.000826213% change) + iteration 44: trace = 6.728962305932486 (0.000813407% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.72886752280901 (0.000582759% change) + iteration 45: trace = 6.728906725084051 (0.000825998% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.728848431634932 (0.000283721% change) + iteration 46: trace = 6.728867495942988 (0.000582996% change) linmin: converged after 3 iterations. - iteration 48: trace = 6.728839603454578 (0.000131199% change) - linmin: converged after 5 iterations. - iteration 49: trace = 6.728828041633498 (0.000171825% change) + iteration 47: trace = 6.728848429906664 (0.000283347% change) + linmin: converged after 3 iterations. + iteration 48: trace = 6.728839595428558 (0.000131293% change) linmin: converged after 5 iterations. - iteration 50: trace = 6.728815697425562 (0.000183453% change) + 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 51: trace = 6.728808307359564 (0.000109827% change) + iteration 52: trace = 6.728797313435932 (0.00016336% change) linmin: converged after 5 iterations. - iteration 52: trace = 6.728797325368938 (0.000163209% change) - linmin: converged after 3 iterations. - iteration 53: trace = 6.728790329078553 (0.000103975% change) + iteration 53: trace = 6.728790322962288 (0.000103889% change) linmin: converged after 3 iterations. - iteration 54: trace = 6.728785446676176 (7.25599e-05% change) + iteration 54: trace = 6.728785442530073 (7.25306e-05% change) linmin: converged after 4 iterations. - iteration 55: trace = 6.728781938565318 (5.21359e-05% change) + iteration 55: trace = 6.728781934730987 (5.21313e-05% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.728777422778094 (6.71115e-05% change) - linmin: converged after 4 iterations. - iteration 57: trace = 6.728774451842456 (4.41527e-05% change) + 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) + linmin: converged after 3 iterations. + iteration 59: trace = 6.728766383700355 (6.37219e-05% change) + linmin: converged after 3 iterations. + iteration 60: trace = 6.728759702599734 (9.92917e-05% change) linmin: converged after 5 iterations. - iteration 58: trace = 6.728770672016333 (5.61741e-05% change) + iteration 61: trace = 6.728756008018565 (5.49073e-05% change) linmin: converged after 3 iterations. - 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 62: trace = 6.728751332586158 (6.95247e-05% change) + iteration 62: trace = 6.72875132999046 (6.9523e-05% change) + linmin: converged after 5 iterations. + iteration 63: trace = 6.728747963531919 (5.0031e-05% change) + linmin: converged after 3 iterations. + iteration 64: trace = 6.728746082036418 (2.7962e-05% change) linmin: converged after 4 iterations. - iteration 63: trace = 6.728747964821566 (5.00504e-05% change) + iteration 65: trace = 6.728743717519837 (3.51405e-05% change) linmin: converged after 4 iterations. - iteration 64: trace = 6.728746080846179 (2.79989e-05% change) + iteration 66: trace = 6.728741219038851 (3.71315e-05% change) linmin: converged after 8 iterations. - iteration 65: trace = 6.728743719135814 (3.50988e-05% change) + iteration 67: trace = 6.728737885736026 (4.95383e-05% change) linmin: converged after 3 iterations. - iteration 66: trace = 6.728741219553012 (3.71478e-05% change) - linmin: converged after 4 iterations. - iteration 67: trace = 6.728737882113636 (4.95998e-05% change) + iteration 68: trace = 6.728735364539105 (3.74691e-05% change) linmin: converged after 4 iterations. - iteration 68: trace = 6.72873536428061 (3.74191e-05% change) - linmin: converged after 3 iterations. - iteration 69: trace = 6.728731340105782 (5.98058e-05% change) + iteration 69: trace = 6.728731337984738 (5.98412e-05% change) resetting CG direction... linmin: converged after 4 iterations. - iteration 70: trace = 6.728730346437088 (1.47676e-05% change) + iteration 70: trace = 6.72873034437392 (1.47667e-05% change) linmin: converged after 3 iterations. - iteration 71: trace = 6.7287296102217 (1.09414e-05% change) - linmin: converged after 5 iterations. - iteration 72: trace = 6.728728725309153 (1.31513e-05% change) + iteration 71: trace = 6.72872960776986 (1.09471e-05% change) linmin: converged after 3 iterations. - iteration 73: trace = 6.728727749456139 (1.45028e-05% change) + iteration 72: trace = 6.728728722987234 (1.31493e-05% change) linmin: converged after 3 iterations. - 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 = 6.728725548381308 (1.2055e-05% change) + iteration 73: trace = 6.728727748014585 (1.44897e-05% change) + linmin: converged after 3 iterations. + iteration 74: trace = 6.728727116998245 (9.37794e-06% change) linmin: converged after 3 iterations. - iteration 77: trace = 6.728725091502313 (6.78998e-06% change) + iteration 75: trace = 6.728726357738136 (1.12839e-05% change) linmin: converged after 4 iterations. - iteration 78: trace = 6.728724368396527 (1.07466e-05% change) + iteration 76: trace = 6.728725546067456 (1.20628e-05% change) linmin: converged after 3 iterations. - iteration 79: trace = 6.728723588971228 (1.15836e-05% change) + 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) + linmin: converged after 4 iterations. + iteration 80: trace = 6.728722669521229 (1.36385e-05% change) linmin: converged after 3 iterations. - iteration 80: trace = 6.728722668671786 (1.36772e-05% change) + iteration 81: trace = 6.728722087341527 (8.65216e-06% change) + linmin: converged after 5 iterations. + iteration 82: trace = 6.728721146582687 (1.39812e-05% change) linmin: converged after 3 iterations. - 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) + iteration 83: trace = 6.728720479314836 (9.91671e-06% change) linmin: converged after 3 iterations. - iteration 88: trace = 6.728717407165203 (1.38691e-05% change) + iteration 84: trace = 6.728720020913256 (6.81261e-06% change) linmin: converged after 3 iterations. - iteration 89: trace = 6.728717031586748 (5.58172e-06% change) + iteration 85: trace = 6.728719586507617 (6.45599e-06% change) linmin: converged after 3 iterations. - iteration 90: trace = 6.728716494221418 (7.98615e-06% change) - linmin: converged after 15 iterations. - iteration 91: trace = 6.728716173520308 (4.76616e-06% change) + iteration 86: trace = 6.728719151518812 (6.46466e-06% change) linmin: converged after 3 iterations. - iteration 92: trace = 6.728715871447425 (4.48931e-06% change) + 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) linmin: converged after 3 iterations. - iteration 93: trace = 6.728715607440366 (3.92359e-06% change) - large trace change predicted (1.12189e-05%) + iteration 90: trace = 6.728716493470611 (8.01264e-06% change) + linmin: converged after 4 iterations. + iteration 91: trace = 6.728716172922691 (4.76388e-06% change) linmin: converged after 4 iterations. - iteration 94: trace = 6.728714852406108 (1.12211e-05% change) + iteration 92: trace = 6.728715871856371 (4.47435e-06% change) linmin: converged after 3 iterations. - iteration 95: trace = 6.728714141787086 (1.0561e-05% change) + 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) linmin: converged after 3 iterations. - iteration 96: trace = 6.728713790147111 (5.22596e-06% change) + iteration 95: trace = 6.728714141926561 (1.05546e-05% change) linmin: converged after 4 iterations. - iteration 97: trace = 6.728713564338646 (3.35589e-06% change) - linmin: converged after 4 iterations. - iteration 98: trace = 6.728713374813461 (2.81666e-06% change) + 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 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%) + iteration 98: trace = 6.728713374544717 (2.81692e-06% change) + linmin: converged after 3 iterations. + iteration 99: trace = 6.72871315826111 (3.21434e-06% change) linmin: converged after 4 iterations. - iteration 101: trace = 6.728712725847025 (4.58519e-06% change) - linmin: converged after 2 iterations. - iteration 102: trace = 6.728712543886957 (2.70423e-06% change) - linmin: converged after 6 iterations. - iteration 103: trace = 6.728712456692896 (1.29585e-06% change) + 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) linmin: converged after 2 iterations. - iteration 104: trace = 6.72871239495213 (9.17572e-07% change) - linmin: converged after 5 iterations. - iteration 105: trace = 6.728712336779145 (8.64549e-07% change) - linmin: converged after 4 iterations. - iteration 106: trace = 6.728712234119468 (1.5257e-06% change) + iteration 102: trace = 6.728712544574786 (2.69621e-06% change) linmin: converged after 3 iterations. - iteration 107: trace = 6.728712175230691 (8.75186e-07% change) + 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 108: trace = 6.728712078390714 (1.43921e-06% change) + iteration 106: trace = 6.728712234630183 (1.51854e-06% change) + linmin: converged after 5 iterations. + iteration 107: trace = 6.728712175439821 (8.79669e-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) linmin: converged after 2 iterations. - iteration 109: trace = 6.728712037088355 (6.13823e-07% change) + iteration 110: trace = 6.728712017201673 (3.17175e-07% change) linmin: converged after 4 iterations. - iteration 110: trace = 6.728712016997982 (2.98577e-07% change) - linmin: converged after 2 iterations. - iteration 111: trace = 6.7287119995814 (2.5884e-07% change) + 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%) linmin: converged after 5 iterations. - iteration 112: trace = 6.728711988167984 (1.69623e-07% change) - large trace change predicted (5.45653e-07%) + 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) linmin: converged after 7 iterations. - iteration 113: trace = 6.728711951454009 (5.45632e-07% change) + iteration 116: trace = 6.72871190080688 (1.88465e-07% change) linmin: converged after 7 iterations. - iteration 114: trace = 6.728711933875413 (2.61248e-07% change) + iteration 117: trace = 6.728711891984315 (1.31118e-07% change) + linmin: converged after 3 iterations. + iteration 118: trace = 6.728711886212583 (8.57777e-08% change) linmin: converged after 4 iterations. - 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) + 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) linmin: converged after 4 iterations. - iteration 118: trace = 6.728711886442328 (8.57313e-08% change) + iteration 122: trace = 6.728711845976211 (8.81388e-08% change) linmin: converged after 4 iterations. - 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 123: trace = 6.728711840446691 (8.21597e-08% change) + iteration 123: trace = 6.728711840102187 (8.72979e-08% change) linmin: converged after 3 iterations. - 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%) + iteration 124: trace = 6.728711834480055 (8.35544e-08% change) linmin: converged after 4 iterations. - iteration 126: trace = 6.728711823842804 (1.16553e-07% change) - linmin: converged after 15 iterations. - iteration 127: trace = 6.728711818234581 (8.33477e-08% change) + iteration 125: trace = 6.728711831284315 (4.74941e-08% change) + large trace change predicted (1.17261e-07%) + linmin: converged after 3 iterations. + iteration 126: trace = 6.728711823394237 (1.1726e-07% change) linmin: converged after 3 iterations. - iteration 128: trace = 6.728711815038084 (4.75053e-08% change) + iteration 127: trace = 6.728711817715899 (8.43897e-08% change) + linmin: converged after 3 iterations. + iteration 128: trace = 6.728711814545341 (4.71198e-08% change) linmin: converged after 4 iterations. - 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) + iteration 129: trace = 6.728711812179677 (3.51578e-08% change) + large trace change predicted (8.43572e-08%) + linmin: converged after 4 iterations. + iteration 130: trace = 6.728711806503583 (8.43563e-08% change) + large trace change predicted (2.30065e-07%) linmin: converged after 5 iterations. - iteration 132: trace = 6.728711775495807 (2.41434e-07% change) - linmin: converged after 25 iterations. - iteration 133: trace = 6.728711762219022 (1.97315e-07% change) + iteration 131: trace = 6.728711791024086 (2.30051e-07% change) + linmin: converged after 13 iterations. + iteration 132: trace = 6.728711774592464 (2.44202e-07% change) linmin: converged after 6 iterations. - 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%) + 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 137: trace = 6.728711523280785 (2.0052e-06% change) + 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%) + linmin: converged after 4 iterations. + iteration 137: trace = 6.72871151760072 (2.05307e-06% change) near maximum in trace - linmin: converged after 16 iterations. - iteration 138: trace = 6.728496963236752 (0.00318877% change) + linmin: converged after 12 iterations. + iteration 138: trace = 6.728455612532036 (0.00380325% change) linmin: converged after 5 iterations. - iteration 139: trace = 6.72849605229283 (1.35386e-05% change) + iteration 139: trace = 6.72845477912518 (1.23863e-05% change) resetting CG direction... - large trace change predicted (0.0179181%) - linmin: converged after 3 iterations. - iteration 140: trace = 6.72729169319085 (0.017901% change) - linmin: converged after 4 iterations. - iteration 141: trace = 6.726483360322989 (0.0120164% change) + 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 142: trace = 6.725829893003075 (0.00971532% change) + iteration 141: trace = 6.726299471168846 (0.0131246% change) + linmin: converged after 3 iterations. + iteration 142: trace = 6.725635969876103 (0.00986477% change) linmin: converged after 5 iterations. - iteration 143: trace = 6.72493366907636 (0.013326% change) + iteration 143: trace = 6.724685377187572 (0.0141349% change) linmin: converged after 5 iterations. - iteration 144: trace = 6.724434967696377 (0.00741598% change) - large trace change predicted (0.0162821%) + iteration 144: trace = 6.724133330083055 (0.0082096% change) + large trace change predicted (0.0171562%) linmin: converged after 3 iterations. - iteration 145: trace = 6.723335551737554 (0.0163509% change) + iteration 145: trace = 6.722973794892795 (0.0172459% change) linmin: converged after 3 iterations. - iteration 146: trace = 6.721936913540786 (0.0208049% change) + iteration 146: trace = 6.721485621133838 (0.0221381% change) linmin: converged after 3 iterations. - iteration 147: trace = 6.720860007019335 (0.0160221% change) + iteration 147: trace = 6.720346345352626 (0.0169512% change) linmin: converged after 4 iterations. - iteration 148: trace = 6.720516129114879 (0.00511671% change) + iteration 148: trace = 6.719989858993058 (0.00530472% change) linmin: converged after 3 iterations. - iteration 149: trace = 6.72005961410648 (0.00679309% change) + iteration 149: trace = 6.719510680923915 (0.00713089% change) linmin: converged after 3 iterations. - iteration 150: trace = 6.719567695781137 (0.00732042% change) - linmin: converged after 4 iterations. - iteration 151: trace = 6.719097667685411 (0.00699516% change) - linmin: converged after 4 iterations. - iteration 152: trace = 6.718389091966365 (0.0105463% change) + iteration 150: trace = 6.718980140174779 (0.00789584% change) linmin: converged after 4 iterations. - iteration 153: trace = 6.717747685615805 (0.00954748% change) + iteration 151: trace = 6.718449806680475 (0.00789338% change) linmin: converged after 4 iterations. - iteration 154: trace = 6.717003451646676 (0.0110792% change) + iteration 152: trace = 6.71772606218937 (0.0107731% change) + linmin: converged after 5 iterations. + iteration 153: trace = 6.717054313408507 (0.0100001% change) linmin: converged after 4 iterations. - iteration 155: trace = 6.716649535030269 (0.0052691% change) - large trace change predicted (0.0112011%) + 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%) linmin: converged after 4 iterations. - iteration 156: trace = 6.715900341724358 (0.0111549% change) + iteration 156: trace = 6.715108776941975 (0.012424% change) linmin: converged after 4 iterations. - 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%) + iteration 157: trace = 6.71423638836867 (0.0129923% change) linmin: converged after 4 iterations. - iteration 159: trace = 6.712809993748582 (0.0232075% change) - linmin: converged after 5 iterations. - iteration 160: trace = 6.710891996861516 (0.0285763% change) + iteration 158: trace = 6.713503133059845 (0.0109215% change) + large trace change predicted (0.0266079%) linmin: converged after 4 iterations. - iteration 161: trace = 6.708745816543308 (0.0319857% change) + iteration 159: trace = 6.711719331567473 (0.0265739% change) + linmin: converged after 7 iterations. + iteration 160: trace = 6.709706481994446 (0.0299946% change) linmin: converged after 4 iterations. - iteration 162: trace = 6.70758660581581 (0.0172806% change) + iteration 161: trace = 6.70766899384598 (0.0303709% change) linmin: converged after 4 iterations. - iteration 163: trace = 6.705379527826505 (0.0329096% change) + iteration 162: trace = 6.706395647362942 (0.0189852% change) linmin: converged after 4 iterations. - iteration 164: trace = 6.703497346238292 (0.0280737% change) + iteration 163: trace = 6.704098646677664 (0.0342568% 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) + iteration 164: trace = 6.702528235233215 (0.0234274% change) + large trace change predicted (0.0528153%) 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 169: trace = 6.686942732733815 (0.0259325% change) + 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) + linmin: converged after 4 iterations. + iteration 169: trace = 6.685739983493502 (0.0296055% change) linmin: converged after 3 iterations. - iteration 170: trace = 6.685518855776348 (0.0212957% change) + iteration 170: trace = 6.684455635028102 (0.0192121% change) linmin: converged after 3 iterations. - iteration 171: trace = 6.684005705162724 (0.0226358% change) + iteration 171: trace = 6.682974133859655 (0.0221658% change) linmin: converged after 3 iterations. - iteration 172: trace = 6.683055585550433 (0.0142158% change) + iteration 172: trace = 6.681940912528768 (0.0154617% change) + linmin: converged after 5 iterations. + iteration 173: trace = 6.681084770560249 (0.0128136% change) linmin: converged after 4 iterations. - iteration 173: trace = 6.682077250719044 (0.0146401% change) + iteration 174: trace = 6.67970035422904 (0.0207236% change) linmin: converged after 4 iterations. - iteration 174: trace = 6.680706089298033 (0.0205221% change) + iteration 175: trace = 6.678201073651787 (0.0224478% change) linmin: converged after 4 iterations. - iteration 175: trace = 6.679288876253398 (0.0212158% change) + iteration 176: trace = 6.676815853159746 (0.0207446% change) linmin: converged after 4 iterations. - iteration 176: trace = 6.67769860474827 (0.0238118% change) + iteration 177: trace = 6.674980260576841 (0.0274958% change) linmin: converged after 4 iterations. - iteration 177: trace = 6.675983319281102 (0.0256901% change) + iteration 178: trace = 6.673011495981964 (0.029499% change) linmin: converged after 4 iterations. - iteration 178: trace = 6.674070448935363 (0.0286571% change) - linmin: converged after 5 iterations. - iteration 179: trace = 6.671905339047649 (0.0324459% change) + iteration 179: trace = 6.671101800743234 (0.0286223% change) linmin: converged after 4 iterations. - iteration 180: trace = 6.670433407164131 (0.0220641% change) + iteration 180: trace = 6.669499722953774 (0.0240181% change) linmin: converged after 4 iterations. - iteration 181: trace = 6.669409020171365 (0.0153583% change) + iteration 181: trace = 6.668410911847893 (0.0163266% change) linmin: converged after 4 iterations. - iteration 182: trace = 6.668180561876174 (0.018421% change) + iteration 182: trace = 6.667342381864346 (0.016025% change) linmin: converged after 4 iterations. - iteration 183: trace = 6.667087337699036 (0.016396% change) + iteration 183: trace = 6.666216424602033 (0.0168891% change) linmin: converged after 4 iterations. - iteration 184: trace = 6.666481287171367 (0.0090906% change) + iteration 184: trace = 6.665554827706494 (0.00992512% change) + linmin: converged after 3 iterations. + iteration 185: trace = 6.665106293874628 (0.00672936% change) linmin: converged after 4 iterations. - iteration 185: trace = 6.665969009287798 (0.00768468% change) + iteration 186: trace = 6.664528835344536 (0.00866428% change) linmin: converged after 4 iterations. - iteration 186: trace = 6.665376381456404 (0.00889074% change) + iteration 187: trace = 6.663957288068281 (0.00857633% change) linmin: converged after 3 iterations. - iteration 187: trace = 6.664850263268718 (0.00789361% change) + iteration 188: trace = 6.663542183959137 (0.00622929% change) linmin: converged after 3 iterations. - iteration 188: trace = 6.664377217486245 (0.00709787% change) - linmin: converged after 4 iterations. - 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 = 6.662526578960382 (0.012056% change) + iteration 189: trace = 6.663082759104757 (0.00689484% change) linmin: converged after 4 iterations. - iteration 192: trace = 6.661487939743962 (0.0155905% change) + iteration 190: trace = 6.662460864341498 (0.00933387% change) linmin: converged after 4 iterations. - iteration 193: trace = 6.660741482372119 (0.0112062% change) + iteration 191: trace = 6.661699427146337 (0.0114294% change) linmin: converged after 4 iterations. - iteration 194: trace = 6.660214767360173 (0.00790807% change) + iteration 192: trace = 6.660790647771726 (0.0136428% change) linmin: converged after 4 iterations. - iteration 195: trace = 6.65959843248577 (0.00925441% change) + iteration 193: trace = 6.660009515564351 (0.011728% change) linmin: converged after 3 iterations. - iteration 196: trace = 6.659013590820788 (0.00878232% change) + iteration 194: trace = 6.659479416569215 (0.00795975% change) linmin: converged after 3 iterations. - iteration 197: trace = 6.658670540881428 (0.0051518% change) + 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 198: trace = 6.65841493196519 (0.00383881% change) + iteration 197: trace = 6.658028192771436 (0.00515369% change) linmin: converged after 3 iterations. - iteration 199: trace = 6.658130065745863 (0.00427838% change) + iteration 198: trace = 6.65780389832038 (0.00336884% change) linmin: converged after 3 iterations. - iteration 200: trace = 6.657842009810334 (0.00432647% change) - linmin: converged after 4 iterations. - iteration 201: trace = 6.657556259711143 (0.00429202% change) + iteration 199: trace = 6.657527938522096 (0.00414499% change) linmin: converged after 3 iterations. - iteration 202: trace = 6.657216709973985 (0.00510035% change) - linmin: converged after 4 iterations. - iteration 203: trace = 6.656852095998891 (0.00547712% change) + iteration 200: trace = 6.657210110490546 (0.00477408% change) linmin: converged after 3 iterations. - iteration 204: trace = 6.656459058615156 (0.00590443% change) + iteration 201: trace = 6.656939773203598 (0.0040609% change) + linmin: converged after 3 iterations. + iteration 202: trace = 6.65663275280087 (0.00461214% change) linmin: converged after 4 iterations. - iteration 205: trace = 6.655958827168101 (0.00751526% change) + iteration 203: trace = 6.656220181129199 (0.0061981% change) linmin: converged after 3 iterations. - iteration 206: trace = 6.655516807588693 (0.00664118% change) + iteration 204: trace = 6.655787210539536 (0.00650496% change) linmin: converged after 3 iterations. - iteration 207: trace = 6.655239798139959 (0.00416219% change) + iteration 205: trace = 6.655354811029838 (0.00649681% change) linmin: converged after 3 iterations. - iteration 208: trace = 6.654966209363305 (0.00411096% change) + iteration 206: trace = 6.654965899747946 (0.00584376% change) linmin: converged after 3 iterations. - iteration 209: trace = 6.654615756002599 (0.00526618% change) - resetting CG direction... + iteration 207: trace = 6.654688657768218 (0.00416603% change) linmin: converged after 3 iterations. - iteration 210: trace = 6.653979604991168 (0.00956% change) + iteration 208: trace = 6.654418905049741 (0.00405366% change) + linmin: converged after 3 iterations. + iteration 209: trace = 6.654089275950134 (0.00495366% change) + resetting CG direction... linmin: converged after 4 iterations. - iteration 211: trace = 6.653218593654713 (0.0114376% change) + iteration 210: trace = 6.65353050680927 (0.00839773% change) linmin: converged after 4 iterations. - iteration 212: trace = 6.652201431611209 (0.0152894% change) + iteration 211: trace = 6.652818155630912 (0.0107069% change) linmin: converged after 4 iterations. - iteration 213: trace = 6.65147749573334 (0.0108832% change) - linmin: converged after 3 iterations. - iteration 214: trace = 6.650964114119063 (0.00771861% change) - large trace change predicted (0.0193546%) - linmin: converged after 3 iterations. - iteration 215: trace = 6.649666222529873 (0.0195162% change) - linmin: converged after 3 iterations. - iteration 216: trace = 6.64868042765127 (0.0148258% change) + iteration 212: trace = 6.651859015156793 (0.0144181% change) linmin: converged after 3 iterations. - iteration 217: trace = 6.648057836496214 (0.00936457% change) - linmin: converged after 3 iterations. - iteration 218: trace = 6.647743680490572 (0.00472564% change) + 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%) linmin: converged after 3 iterations. - iteration 219: trace = 6.647208628992315 (0.00804894% change) + iteration 215: trace = 6.649437249189945 (0.0179022% change) linmin: converged after 3 iterations. - iteration 220: trace = 6.646298117029749 (0.0136986% change) + iteration 216: trace = 6.648413225964701 (0.0154013% change) linmin: converged after 3 iterations. - iteration 221: trace = 6.645599180900577 (0.0105167% change) + iteration 217: trace = 6.647960793560716 (0.00680535% change) linmin: converged after 3 iterations. - iteration 222: trace = 6.644595576685413 (0.0151029% change) + iteration 218: trace = 6.647543225011817 (0.00628135% change) linmin: converged after 3 iterations. - iteration 223: trace = 6.644097086546495 (0.00750247% change) + iteration 219: trace = 6.647045240060661 (0.00749154% change) + linmin: converged after 9 iterations. + iteration 220: trace = 6.646132649523531 (0.0137302% change) linmin: converged after 3 iterations. - iteration 224: trace = 6.643772772082394 (0.00488136% change) + iteration 221: trace = 6.645487984623257 (0.00970032% change) linmin: converged after 4 iterations. - iteration 225: trace = 6.643495814646651 (0.00416876% change) - large trace change predicted (0.0106768%) + iteration 222: trace = 6.644378773638831 (0.0166926% change) + linmin: converged after 6 iterations. + iteration 223: trace = 6.643944767391035 (0.00653214% change) linmin: converged after 4 iterations. - iteration 226: trace = 6.642785205699263 (0.0106969% change) + 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%) linmin: converged after 4 iterations. - iteration 227: trace = 6.642287015948828 (0.00749999% change) - linmin: converged after 5 iterations. - iteration 228: trace = 6.64174583793026 (0.0081478% change) + iteration 226: trace = 6.642643324643781 (0.0103098% change) linmin: converged after 4 iterations. - iteration 229: trace = 6.641208328703908 (0.00809322% change) + iteration 227: trace = 6.642051208593299 (0.00891426% change) linmin: converged after 4 iterations. - iteration 230: trace = 6.640747751722186 (0.00693538% change) + iteration 228: trace = 6.64157854661328 (0.00711646% change) linmin: converged after 4 iterations. - iteration 231: trace = 6.640529350610269 (0.00328886% change) + iteration 229: trace = 6.641038717103832 (0.00812836% change) linmin: converged after 4 iterations. - iteration 232: trace = 6.640209002378969 (0.00482425% change) + 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) linmin: converged after 4 iterations. - iteration 233: trace = 6.639843694588195 (0.0055016% change) + iteration 233: trace = 6.639743713274357 (0.00631711% change) linmin: converged after 5 iterations. - iteration 234: trace = 6.639595338447476 (0.00374046% change) + iteration 234: trace = 6.639544583635618 (0.0029991% change) linmin: converged after 4 iterations. - iteration 235: trace = 6.639337712689807 (0.00388022% change) + iteration 235: trace = 6.639282699782756 (0.00394438% change) linmin: converged after 4 iterations. - iteration 236: trace = 6.639222719883426 (0.00173201% change) + 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 237: trace = 6.639165809398814 (0.00085719% change) + iteration 238: trace = 6.639077815760677 (0.000970651% change) linmin: converged after 3 iterations. - iteration 238: trace = 6.639089694226782 (0.00114646% change) + iteration 239: trace = 6.63900571480012 (0.00108601% change) + linmin: converged after 3 iterations. + iteration 240: trace = 6.638961920800485 (0.000659649% change) linmin: converged after 4 iterations. - iteration 239: trace = 6.639015513604635 (0.00111734% change) + 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) linmin: converged after 4 iterations. - iteration 240: trace = 6.638972352133721 (0.000650121% change) + iteration 244: trace = 6.638804458011224 (0.000193002% change) linmin: converged after 7 iterations. - iteration 241: trace = 6.638902462342726 (0.00105273% change) + iteration 245: trace = 6.63879256208756 (0.000179188% change) linmin: converged after 5 iterations. - iteration 242: trace = 6.638846994028447 (0.000835508% change) - linmin: converged after 7 iterations. - iteration 243: trace = 6.638819500466276 (0.000414132% change) + 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) linmin: converged after 3 iterations. - iteration 244: trace = 6.63880608064523 (0.000202142% change) + iteration 249: trace = 6.638756892922508 (8.32532e-05% change) + linmin: converged after 5 iterations. + iteration 250: trace = 6.638752819643989 (6.13561e-05% change) linmin: converged after 3 iterations. - iteration 245: trace = 6.638792717858658 (0.000201283% change) + iteration 251: trace = 6.63874927416594 (5.34058e-05% change) linmin: converged after 4 iterations. - iteration 246: trace = 6.638786869744692 (8.80901e-05% change) - large trace change predicted (0.000180012%) + iteration 252: trace = 6.638747235213456 (3.07129e-05% change) linmin: converged after 3 iterations. - iteration 247: trace = 6.638774923260716 (0.00017995% change) - linmin: converged after 3 iterations. - iteration 248: trace = 6.638764420528742 (0.000158203% change) + 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) linmin: converged after 3 iterations. - iteration 249: trace = 6.638757353489586 (0.000106451% change) + iteration 258: trace = 6.638737828200221 (1.00926e-05% change) linmin: converged after 4 iterations. - iteration 250: trace = 6.638753655777196 (5.56989e-05% change) + iteration 259: trace = 6.638737464213616 (5.48277e-06% change) + large trace change predicted (1.11011e-05%) + linmin: converged after 3 iterations. + iteration 260: trace = 6.638736727271766 (1.11006e-05% change) linmin: converged after 3 iterations. - iteration 251: trace = 6.638749452632469 (6.33123e-05% change) + iteration 261: trace = 6.638736181512872 (8.22082e-06% change) linmin: converged after 4 iterations. - iteration 252: trace = 6.63874762843966 (2.7478e-05% change) - linmin: converged after 5 iterations. - iteration 253: trace = 6.638745770381474 (2.79881e-05% change) + iteration 262: trace = 6.638735682437151 (7.51763e-06% change) + linmin: converged after 2 iterations. + iteration 263: trace = 6.638735297469644 (5.79881e-06% change) + linmin: converged after 4 iterations. + iteration 264: trace = 6.638735062412199 (3.5407e-06% change) linmin: converged after 4 iterations. - iteration 254: trace = 6.638743654139198 (3.18771e-05% change) + 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 255: trace = 6.638741350734973 (3.46964e-05% change) + iteration 269: trace = 6.638734297757939 (2.14072e-06% change) linmin: converged after 4 iterations. - iteration 256: trace = 6.638739804709138 (2.32879e-05% change) - linmin: converged after 5 iterations. - iteration 257: trace = 6.638738669251487 (1.71035e-05% change) + iteration 270: trace = 6.638734209238205 (1.33338e-06% change) + linmin: converged after 22 iterations. + iteration 271: trace = 6.638734172736284 (5.49833e-07% change) linmin: converged after 5 iterations. - iteration 258: trace = 6.638737995315019 (1.01516e-05% change) + iteration 272: trace = 6.638734126806183 (6.9185e-07% change) linmin: converged after 6 iterations. - 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) + iteration 273: trace = 6.638734049139085 (1.16991e-06% 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) linmin: converged after 5 iterations. - iteration 262: trace = 6.638735839151034 (6.8541e-06% change) + 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... linmin: converged after 5 iterations. - iteration 263: trace = 6.638735345491657 (7.43605e-06% change) + iteration 280: trace = 6.638733756338033 (1.8439e-07% change) linmin: converged after 3 iterations. - 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) + iteration 281: trace = 6.638733742254126 (2.12147e-07% 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) linmin: converged after 4 iterations. - iteration 267: trace = 6.638734654017373 (2.22717e-06% change) + iteration 284: trace = 6.638733691658619 (2.04179e-07% change) linmin: converged after 5 iterations. - iteration 268: trace = 6.638734484498977 (2.55347e-06% change) - linmin: converged after 7 iterations. - iteration 269: trace = 6.638734332130647 (2.29514e-06% change) + iteration 285: trace = 6.638733669490968 (3.33914e-07% change) linmin: converged after 7 iterations. - iteration 270: trace = 6.63873420457886 (1.92133e-06% change) + iteration 286: trace = 6.638733650986479 (2.78735e-07% change) linmin: converged after 4 iterations. - 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 273: trace = 6.638734058698566 (8.74538e-07% change) + 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) linmin: converged after 5 iterations. - iteration 274: trace = 6.63873399546925 (9.5243e-07% change) + iteration 291: trace = 6.638733574592166 (2.15e-07% change) + linmin: converged after 21 iterations. + iteration 292: trace = 6.63873355337761 (3.19557e-07% change) linmin: converged after 4 iterations. - iteration 275: trace = 6.638733932248243 (9.52305e-07% change) - linmin: converged after 5 iterations. - iteration 276: trace = 6.638733852553821 (1.20045e-06% change) + iteration 293: trace = 6.638733545016619 (1.25943e-07% change) + linmin: converged after 2 iterations. + iteration 294: trace = 6.638733539502492 (8.30599e-08% change) linmin: converged after 4 iterations. - 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) + iteration 295: trace = 6.638733533293647 (9.35245e-08% change) + linmin: converged after 9 iterations. + iteration 296: trace = 6.6387335213748 (1.79535e-07% change) linmin: converged after 4 iterations. - iteration 281: trace = 6.63873373936176 (1.91985e-07% change) + iteration 297: trace = 6.638733507025406 (2.16147e-07% change) linmin: converged after 5 iterations. - 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) + iteration 298: trace = 6.638733498379596 (1.30233e-07% change) linmin: converged after 5 iterations. - iteration 287: trace = 6.638733639159769 (1.52373e-07% change) + 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) linmin: converged after 4 iterations. - 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) + iteration 303: trace = 6.638733473190711 (5.53563e-08% change) linmin: converged after 4 iterations. - iteration 291: trace = 6.63873356599051 (2.09454e-07% change) + iteration 304: trace = 6.638733468883077 (6.48864e-08% change) linmin: converged after 7 iterations. - iteration 292: trace = 6.638733550713064 (2.30126e-07% change) - linmin: converged after 4 iterations. - iteration 293: trace = 6.638733543728417 (1.05211e-07% change) + iteration 305: trace = 6.638733466908565 (2.97423e-08% change) linmin: converged after 4 iterations. - iteration 294: trace = 6.638733537913732 (8.75873e-08% change) + iteration 306: trace = 6.638733465375948 (2.3086e-08% change) linmin: converged after 14 iterations. - 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) + iteration 307: trace = 6.638733464134324 (1.87027e-08% change) linmin: converged after 4 iterations. - 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) + iteration 308: trace = 6.638733462306688 (2.75299e-08% change) linmin: converged after 4 iterations. - iteration 300: trace = 6.63873349025442 (6.76508e-08% change) + iteration 309: trace = 6.638733460482195 (2.74826e-08% change) linmin: converged after 4 iterations. - 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 303: trace = 6.638733471926166 (8.16854e-08% change) + iteration 310: trace = 6.63873345961143 (1.31164e-08% change) linmin: converged after 4 iterations. - iteration 304: trace = 6.638733468406597 (5.30157e-08% change) + iteration 311: trace = 6.638733458642567 (1.45941e-08% change) linmin: converged after 4 iterations. - iteration 305: trace = 6.638733466630242 (2.67574e-08% change) - linmin: converged after 13 iterations. - iteration 306: trace = 6.638733465585219 (1.57413e-08% change) + iteration 312: trace = 6.638733458134778 (7.64888e-09% change) linmin: converged after 5 iterations. - iteration 307: trace = 6.638733463666293 (2.8905e-08% change) + iteration 313: trace = 6.638733457645783 (7.3658e-09% change) linmin: converged after 4 iterations. - iteration 308: trace = 6.638733461560223 (3.1724e-08% change) + iteration 314: trace = 6.638733457352856 (4.41239e-09% change) linmin: converged after 4 iterations. - 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 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%) + iteration 315: trace = 6.63873345684477 (7.65336e-09% change) linmin: converged after 5 iterations. - 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) + iteration 316: trace = 6.638733456403953 (6.64008e-09% change) + linmin: converged after 4 iterations. + iteration 317: trace = 6.638733456152282 (3.79094e-09% change) + linmin: converged after 4 iterations. + iteration 318: trace = 6.638733456030275 (1.83781e-09% change) linmin: converged after 3 iterations. - 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) + iteration 319: trace = 6.638733455903995 (1.90217e-09% change) linmin: converged after 4 iterations. - iteration 324: trace = 6.638733455575554 (5.76061e-10% change) - linmin: converged after 9 iterations. - iteration 325: trace = 6.638733455551931 (3.55848e-10% change) + iteration 320: trace = 6.638733455817198 (1.30742e-09% change) linmin: converged after 4 iterations. - 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) + iteration 321: trace = 6.638733455756419 (9.1552e-10% change) + linmin: converged after 3 iterations. + iteration 322: trace = 6.638733455702256 (8.15875e-10% change) + 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 329: trace = 6.638733455498822 (1.50832e-10% change) + iteration 325: trace = 6.638733455543287 (3.63781e-10% change) + linmin: converged after 3 iterations. + iteration 326: trace = 6.638733455532377 (1.64331e-10% change) + linmin: converged after 3 iterations. + iteration 327: trace = 6.638733455516046 (2.45995e-10% change) linmin: converged after 4 iterations. - iteration 330: trace = 6.638733455486697 (1.82646e-10% change) + iteration 328: trace = 6.638733455504073 (1.80359e-10% change) + linmin: converged after 4 iterations. + iteration 329: trace = 6.638733455493956 (1.52397e-10% change) linmin: converged after 6 iterations. - iteration 331: trace = 6.638733455483321 (5.08526e-11% change) + iteration 330: trace = 6.638733455486666 (1.09799e-10% change) + linmin: converged after 3 iterations. + iteration 331: trace = 6.63873345548043 (9.39321e-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: 26.995453357696533 +elapsed time for k point: 1.9270670413970947 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.6260576237697 (0.100232% change) + iteration 1: trace = 6.626057620494977 (0.100232% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.622613136247769 (0.0519975% change) + iteration 2: trace = 6.622613126482808 (0.0519976% change) linmin: converged after 3 iterations. - iteration 3: trace = 6.620673751098646 (0.0292886% change) + iteration 3: trace = 6.620673744694375 (0.0292885% change) linmin: converged after 3 iterations. - iteration 4: trace = 6.619597693969425 (0.0162543% change) + iteration 4: trace = 6.619597684089716 (0.0162544% change) linmin: converged after 3 iterations. - iteration 5: trace = 6.618315103587323 (0.0193775% change) + iteration 5: trace = 6.618315086898861 (0.0193776% change) linmin: converged after 3 iterations. - iteration 6: trace = 6.617219281266017 (0.0165588% change) + iteration 6: trace = 6.617219271073397 (0.0165587% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.615295857082153 (0.0290712% change) - linmin: converged after 3 iterations. - iteration 8: trace = 6.614179476934057 (0.0168772% change) + iteration 7: trace = 6.615295852367035 (0.0290711% change) + linmin: converged after 4 iterations. + iteration 8: trace = 6.61417947460509 (0.0168771% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.613750797099966 (0.00648143% change) + iteration 9: trace = 6.613750790278417 (0.0064815% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.613492239262217 (0.00390947% change) - linmin: converged after 8 iterations. - iteration 11: trace = 6.613099998232477 (0.0059311% change) + iteration 10: trace = 6.613492231709061 (0.00390949% change) + linmin: converged after 5 iterations. + iteration 11: trace = 6.613099991406017 (0.00593109% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.612508450138579 (0.0089455% change) + 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 13: trace = 6.611911614851758 (0.00902626% change) + iteration 14: trace = 6.611621978609148 (0.00438048% change) + linmin: converged after 3 iterations. + iteration 15: trace = 6.61152879661069 (0.00140938% change) linmin: converged after 4 iterations. - 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) + iteration 16: trace = 6.611478379278624 (0.00076257% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.611426401522207 (0.000786247% change) + iteration 17: trace = 6.611426400397185 (0.000786195% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.611356799706302 (0.00105276% change) + iteration 18: trace = 6.611356798514873 (0.00105276% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.611309374215812 (0.000717336% change) + iteration 19: trace = 6.611309368975563 (0.000717398% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.611236278071851 (0.00110563% change) + iteration 20: trace = 6.611236277607452 (0.00110556% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.61118424056561 (0.00078711% change) + iteration 21: trace = 6.611184239700009 (0.000787116% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.611157392516317 (0.000406101% change) - linmin: converged after 4 iterations. - 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) + iteration 22: trace = 6.611157390617158 (0.000406117% change) + linmin: converged after 6 iterations. + iteration 23: trace = 6.611149761229047 (0.000115402% change) + linmin: converged after 3 iterations. + iteration 24: trace = 6.611137418246711 (0.0001867% change) linmin: converged after 4 iterations. - iteration 27: trace = 6.611093350540525 (0.000204797% change) + 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 = 6.611088832478344 (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) + iteration 28: trace = 6.611088832485065 (6.83396e-05% change) + linmin: converged after 5 iterations. + iteration 29: trace = 6.61108683176395 (3.02631e-05% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.611078563945897 (6.17573e-05% change) + iteration 30: trace = 6.611085128924971 (2.57573e-05% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.611077156727883 (2.12858e-05% change) + iteration 31: trace = 6.611082646646197 (3.75472e-05% change) linmin: converged after 3 iterations. - 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 = 6.611074698908572 (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) + iteration 32: trace = 6.611078563818122 (6.17573e-05% change) linmin: converged after 3 iterations. - iteration 39: trace = 6.611073203395692 (8.88184e-06% change) + iteration 33: trace = 6.611077155557211 (2.13015e-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) linmin: converged after 2 iterations. - iteration 40: trace = 6.611073052666175 (2.27996e-06% change) + 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 41: trace = 6.611072941982572 (1.67422e-06% change) + 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) linmin: converged after 3 iterations. - iteration 42: trace = 6.611072860997705 (1.22499e-06% change) - linmin: converged after 19 iterations. - iteration 43: trace = 6.611072808571613 (7.93004e-07% change) + iteration 42: trace = 6.611072861004637 (1.22481e-06% change) + linmin: converged after 8 iterations. + iteration 43: trace = 6.61107280858274 (7.92941e-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) + iteration 44: trace = 6.611072776030954 (4.92383e-07% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.61107269887773 (5.94293e-07% change) + iteration 45: trace = 6.611072738168386 (5.72714e-07% change) + linmin: converged after 15 iterations. + iteration 46: trace = 6.611072698875848 (5.94344e-07% change) linmin: converged after 3 iterations. - 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 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) + iteration 47: trace = 6.611072683717714 (2.29284e-07% change) linmin: converged after 4 iterations. - iteration 52: trace = 6.611072646471644 (8.57476e-08% change) - linmin: converged after 25 iterations. - iteration 53: trace = 6.611072641170976 (8.01786e-08% change) + iteration 48: trace = 6.611072672237301 (1.73654e-07% change) linmin: converged after 3 iterations. - iteration 54: trace = 6.611072640188722 (1.48577e-08% change) - linmin: converged after 4 iterations. - iteration 55: trace = 6.611072639602137 (8.87277e-09% change) + iteration 49: trace = 6.611072662758709 (1.43374e-07% 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 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) + 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) + linmin: converged after 4 iterations. + iteration 58: trace = 6.611072638472151 (4.34234e-09% 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 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%) + iteration 61: trace = 6.611072637653132 (1.99222e-09% change) + linmin: converged after 4 iterations. + iteration 62: trace = 6.611072637585758 (1.01912e-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) linmin: converged after 5 iterations. - iteration 66: trace = 6.611072637404018 (1.05833e-09% change) + 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) linmin: converged after 4 iterations. - iteration 67: trace = 6.611072637378244 (3.89848e-10% change) - linmin: converged after 6 iterations. - iteration 68: trace = 6.611072637366652 (1.7535e-10% change) + iteration 67: trace = 6.61107263737826 (3.89244e-10% change) linmin: converged after 3 iterations. - iteration 69: trace = 6.611072637361769 (7.3864e-11% change) + iteration 68: trace = 6.611072637366694 (1.74947e-10% change) + linmin: converged after 3 iterations. + iteration 69: trace = 6.611072637361763 (7.45761e-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: 2.8004629611968994 +elapsed time for k point: 0.40578365325927734 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.69654845025137 (0.194448% change) + iteration 1: trace = 6.696548450697246 (0.194448% change) linmin: converged after 3 iterations. - iteration 2: trace = 6.689342465375486 (0.107665% change) + iteration 2: trace = 6.689342465328255 (0.107665% change) linmin: converged after 3 iterations. - iteration 3: trace = 6.684968588326884 (0.0654071% change) + iteration 3: trace = 6.684968588152273 (0.0654071% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.682654417292113 (0.0346235% change) - linmin: converged after 3 iterations. - iteration 5: trace = 6.680578973283696 (0.031062% change) + iteration 4: trace = 6.682654417678721 (0.0346235% change) linmin: converged after 3 iterations. - iteration 6: trace = 6.677750731033851 (0.0423442% change) + iteration 5: trace = 6.68057897415484 (0.031062% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.674361515453429 (0.0507667% change) + iteration 6: trace = 6.677750730984548 (0.0423443% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.672549248124937 (0.0271564% change) + iteration 7: trace = 6.674361515607246 (0.0507667% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.670357074217137 (0.032859% change) + iteration 8: trace = 6.672549248951057 (0.0271563% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.669034273421945 (0.019833% change) + iteration 9: trace = 6.67035707388253 (0.032859% change) + linmin: converged after 4 iterations. + iteration 10: trace = 6.669034273270586 (0.019833% change) linmin: converged after 3 iterations. - iteration 11: trace = 6.667931877203758 (0.0165314% change) + iteration 11: trace = 6.667931878122467 (0.0165314% change) linmin: converged after 4 iterations. - iteration 12: trace = 6.667446347339836 (0.00728183% change) + iteration 12: trace = 6.667446347483382 (0.00728184% 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 13: trace = 6.665843395948846 (0.0240443% change) - linmin: converged after 4 iterations. - iteration 14: trace = 6.664868522604189 (0.014626% change) + iteration 14: trace = 6.664868522489406 (0.014626% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.663981786802305 (0.0133055% change) + iteration 15: trace = 6.663981786977709 (0.0133055% change) linmin: converged after 3 iterations. - iteration 16: trace = 6.663285117138646 (0.0104548% change) + iteration 16: trace = 6.663285117103061 (0.0104548% change) linmin: converged after 4 iterations. - iteration 17: trace = 6.662813208969369 (0.00708247% change) + iteration 17: trace = 6.662813208990162 (0.00708246% change) linmin: converged after 3 iterations. - iteration 18: trace = 6.662657367649856 (0.002339% change) + iteration 18: trace = 6.662657367728647 (0.002339% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.662510138450232 (0.00220979% change) + iteration 19: trace = 6.662510138462022 (0.00220979% change) large trace change predicted (0.00524066%) - linmin: converged after 15 iterations. - iteration 20: trace = 6.662160849237966 (0.00524274% change) + linmin: converged after 5 iterations. + iteration 20: trace = 6.662160849212027 (0.00524274% change) linmin: converged after 4 iterations. - iteration 21: trace = 6.66197420989029 (0.00280152% change) + iteration 21: trace = 6.661974209878505 (0.00280152% change) linmin: converged after 4 iterations. - iteration 22: trace = 6.661701520880363 (0.0040933% change) + iteration 22: trace = 6.661701520808619 (0.0040933% change) linmin: converged after 4 iterations. - iteration 23: trace = 6.661499720875717 (0.0030293% change) + iteration 23: trace = 6.6614997208688 (0.0030293% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.66140143678833 (0.00147542% change) + iteration 24: trace = 6.661401436797187 (0.00147542% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.661330968901323 (0.00105786% change) - linmin: converged after 4 iterations. - 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 28: trace = 6.661157759371667 (0.000856885% change) + iteration 25: trace = 6.661330968897884 (0.00105786% 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) + iteration 26: trace = 6.661273357518132 (0.000864867% change) linmin: converged after 3 iterations. - iteration 31: trace = 6.66105830797355 (0.000180038% change) - linmin: converged after 3 iterations. - iteration 32: trace = 6.661042292611342 (0.000240433% change) + iteration 27: trace = 6.661214838069622 (0.000878506% 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) + linmin: converged after 4 iterations. + iteration 32: trace = 6.661042292616671 (0.000240435% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.661028283401026 (0.000210316% change) + iteration 33: trace = 6.661028283422302 (0.000210316% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.661012969925144 (0.000229897% change) + iteration 34: trace = 6.661012970038681 (0.000229895% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.661000272803735 (0.000190619% change) - linmin: converged after 5 iterations. - iteration 36: trace = 6.660981057702862 (0.000288472% change) + iteration 35: trace = 6.661000272851032 (0.00019062% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.660974846356311 (9.32498e-05% change) + iteration 36: trace = 6.66098105771455 (0.000288473% change) linmin: converged after 3 iterations. - 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 40: trace = 6.660960399146574 (7.40244e-05% change) - linmin: converged after 6 iterations. - iteration 41: trace = 6.66095569069584 (7.06873e-05% change) + iteration 37: trace = 6.66097484643405 (9.32488e-05% change) linmin: converged after 4 iterations. - iteration 42: trace = 6.660951410712856 (6.42548e-05% change) + iteration 38: trace = 6.660970536549605 (6.47035e-05% change) linmin: converged after 3 iterations. - iteration 43: trace = 6.660948058569098 (5.03253e-05% change) + iteration 39: trace = 6.660965329903084 (7.81665e-05% change) linmin: converged after 3 iterations. - iteration 44: trace = 6.660947085941736 (1.46019e-05% change) - large trace change predicted (2.98581e-05%) + iteration 40: trace = 6.660960399217141 (7.40236e-05% change) 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) + iteration 41: trace = 6.660955690712223 (7.06881e-05% change) linmin: converged after 3 iterations. - iteration 49: trace = 6.66094020410135 (1.89951e-05% change) - linmin: converged after 5 iterations. - iteration 50: trace = 6.660939460723126 (1.11603e-05% change) + iteration 42: trace = 6.660951410715819 (6.4255e-05% change) linmin: converged after 3 iterations. - iteration 51: trace = 6.660938948018435 (7.69718e-06% change) + 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 52: trace = 6.660938435141803 (7.69977e-06% change) + iteration 45: trace = 6.660945097035932 (2.98596e-05% change) linmin: converged after 3 iterations. - iteration 53: trace = 6.660938003174664 (6.48508e-06% change) + iteration 46: trace = 6.660943821792785 (1.91451e-05% change) + linmin: converged after 8 iterations. + iteration 47: trace = 6.660942440537547 (2.07366e-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) linmin: converged after 3 iterations. - iteration 54: trace = 6.660937690969898 (4.6871e-06% change) + iteration 51: trace = 6.660938948019672 (7.69774e-06% change) + linmin: converged after 4 iterations. + iteration 52: trace = 6.660938435137035 (7.69986e-06% change) linmin: converged after 3 iterations. - iteration 55: trace = 6.660937258482483 (6.49289e-06% change) + iteration 53: trace = 6.660938003150241 (6.48537e-06% change) + linmin: converged after 4 iterations. + iteration 54: trace = 6.660937690918812 (4.6875e-06% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.660937081002793 (2.66449e-06% change) - linmin: converged after 5 iterations. - iteration 57: trace = 6.660937039777968 (6.18904e-07% change) + iteration 55: trace = 6.660937258478576 (6.49218e-06% change) linmin: converged after 3 iterations. - iteration 58: trace = 6.660936992667125 (7.07271e-07% change) - linmin: converged after 5 iterations. - iteration 59: trace = 6.660936943518592 (7.37862e-07% change) + iteration 56: trace = 6.660937080983507 (2.66472e-06% change) linmin: converged after 3 iterations. - 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) + iteration 57: trace = 6.660937039758156 (6.18912e-07% 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) 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) + iteration 61: trace = 6.660936833463546 (8.57058e-07% change) + linmin: converged after 4 iterations. + iteration 62: trace = 6.660936777956312 (8.33325e-07% change) linmin: converged after 3 iterations. - iteration 65: trace = 6.66093674650544 (1.27789e-07% change) - linmin: converged after 6 iterations. - iteration 66: trace = 6.660936740715574 (8.69227e-08% change) + 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 67: trace = 6.660936737170697 (5.32189e-08% change) - linmin: converged after 15 iterations. - iteration 68: trace = 6.660936730929448 (9.36993e-08% change) + iteration 66: trace = 6.660936740712755 (8.69567e-08% change) linmin: converged after 3 iterations. - iteration 69: trace = 6.660936726678534 (6.38186e-08% change) + 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) + linmin: converged after 3 iterations. + iteration 71: trace = 6.660936723760125 (1.92814e-08% change) linmin: converged after 4 iterations. - iteration 70: trace = 6.660936725045222 (2.45207e-08% change) - linmin: converged after 2 iterations. - iteration 71: trace = 6.660936723760564 (1.92865e-08% change) + iteration 72: trace = 6.660936722383197 (2.06717e-08% change) + linmin: converged after 4 iterations. + iteration 73: trace = 6.660936721386933 (1.49568e-08% change) linmin: converged after 4 iterations. - iteration 72: trace = 6.660936722383546 (2.0673e-08% change) + iteration 74: trace = 6.660936720553681 (1.25095e-08% change) linmin: converged after 6 iterations. - iteration 73: trace = 6.660936721386091 (1.49747e-08% change) - linmin: converged after 5 iterations. - iteration 74: trace = 6.660936720553865 (1.24941e-08% change) - linmin: converged after 13 iterations. - iteration 75: trace = 6.660936719204704 (2.02548e-08% change) + iteration 75: trace = 6.660936719204672 (2.02525e-08% change) linmin: converged after 4 iterations. - iteration 76: trace = 6.660936718304 (1.35222e-08% change) - linmin: converged after 20 iterations. - iteration 77: trace = 6.660936717517122 (1.18133e-08% change) + iteration 76: trace = 6.660936718306758 (1.34803e-08% change) + linmin: converged after 5 iterations. + iteration 77: trace = 6.660936717517901 (1.1843e-08% change) linmin: converged after 16 iterations. - iteration 78: trace = 6.660936716876025 (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) + iteration 78: trace = 6.660936716875986 (9.63701e-09% change) linmin: converged after 4 iterations. - iteration 81: trace = 6.66093671585187 (5.22709e-09% change) - linmin: converged after 3 iterations. - iteration 82: trace = 6.660936715504881 (5.20931e-09% change) + iteration 79: trace = 6.66093671638297 (7.40159e-09% change) linmin: converged after 4 iterations. - 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) + 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) + 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) linmin: converged after 6 iterations. - iteration 89: trace = 6.660936714617602 (1.19751e-09% change) - linmin: converged after 16 iterations. - iteration 90: trace = 6.660936714577185 (6.0677e-10% change) + iteration 85: trace = 6.660936714937209 (2.26755e-09% change) linmin: converged after 7 iterations. - iteration 91: trace = 6.66093671454266 (5.18325e-10% change) + iteration 86: trace = 6.66093671483393 (1.55052e-09% change) linmin: converged after 5 iterations. - iteration 92: trace = 6.660936714523179 (2.92471e-10% change) - linmin: converged after 7 iterations. - 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) + 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 96: trace = 6.66093671446064 (2.32907e-10% change) + 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 97: trace = 6.660936714455401 (7.86581e-11% change) + iteration 92: trace = 6.66093671452318 (2.92498e-10% change) + linmin: converged after 3 iterations. + iteration 93: trace = 6.660936714512308 (1.6321e-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) + linmin: converged after 4 iterations. + iteration 97: trace = 6.660936714455183 (7.69513e-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: 4.8652942180633545 +elapsed time for k point: 0.5688304901123047 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 6.828693051154345 (0.258209% change) + iteration 1: trace = 6.828693017208109 (0.25821% change) linmin: converged after 4 iterations. - iteration 2: trace = 6.814914958893745 (0.201971% change) + iteration 2: trace = 6.814914961701834 (0.201971% change) linmin: converged after 4 iterations. - iteration 3: trace = 6.80349260183447 (0.167749% change) + iteration 3: trace = 6.8034925962326 (0.167749% change) linmin: converged after 4 iterations. - iteration 4: trace = 6.79848734870875 (0.0735959% change) + iteration 4: trace = 6.798487274288505 (0.073597% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.793361675684579 (0.0754227% change) + iteration 5: trace = 6.793361675562998 (0.0754217% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.785739191682397 (0.112268% change) + iteration 6: trace = 6.785739195795245 (0.112268% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.782648806865124 (0.0455527% change) + iteration 7: trace = 6.78264878663999 (0.0455531% change) large trace change predicted (0.100602%) linmin: converged after 4 iterations. - iteration 8: trace = 6.775936763703433 (0.099008% change) + iteration 8: trace = 6.775936770194704 (0.0990076% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.767502062135385 (0.124558% change) - linmin: converged after 7 iterations. - iteration 10: trace = 6.763226521067462 (0.0631975% change) + iteration 9: trace = 6.767502069710002 (0.124558% change) + linmin: converged after 5 iterations. + iteration 10: trace = 6.76322651774559 (0.0631977% change) linmin: converged after 4 iterations. - iteration 11: trace = 6.757059612273398 (0.0912245% change) - linmin: converged after 3 iterations. - iteration 12: trace = 6.751376366656176 (0.0841437% change) + iteration 11: trace = 6.757059628579385 (0.0912242% change) + linmin: converged after 4 iterations. + iteration 12: trace = 6.751376335993757 (0.0841443% change) linmin: converged after 3 iterations. - iteration 13: trace = 6.749200935773478 (0.0322272% change) - large trace change predicted (0.0987644%) + iteration 13: trace = 6.749200931166567 (0.0322268% change) + large trace change predicted (0.098765%) linmin: converged after 4 iterations. - iteration 14: trace = 6.742591302242313 (0.0979801% change) + iteration 14: trace = 6.742591263983803 (0.0979806% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.740640411046187 (0.028938% change) + iteration 15: trace = 6.740640382826808 (0.0289379% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.737712689049472 (0.0434433% change) + iteration 16: trace = 6.737712684722542 (0.043443% change) linmin: converged after 4 iterations. - iteration 17: trace = 6.734520894288492 (0.0473833% change) + iteration 17: trace = 6.734520751506272 (0.0473854% change) linmin: converged after 4 iterations. - iteration 18: trace = 6.732582934604476 (0.0287806% change) + iteration 18: trace = 6.732582910248322 (0.0287789% change) linmin: converged after 4 iterations. - iteration 19: trace = 6.729242247617569 (0.049632% change) + iteration 19: trace = 6.729242224459929 (0.049632% change) linmin: converged after 4 iterations. - iteration 20: trace = 6.728109349512105 (0.0168369% change) + iteration 20: trace = 6.728109255756887 (0.0168379% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.726644075980233 (0.0217808% change) + iteration 21: trace = 6.726644075252516 (0.0217794% change) linmin: converged after 4 iterations. - iteration 22: trace = 6.725872574431966 (0.01147% change) + iteration 22: trace = 6.725872536807032 (0.0114705% change) + linmin: converged after 3 iterations. + iteration 23: trace = 6.725359728800651 (0.0076247% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.725359736473234 (0.00762514% change) + iteration 24: trace = 6.724756248311063 (0.00897361% change) linmin: converged after 4 iterations. - iteration 24: trace = 6.724756253268692 (0.00897365% change) + iteration 25: trace = 6.7242313053107 (0.00780643% change) linmin: converged after 4 iterations. - iteration 25: trace = 6.72423135588593 (0.00780575% change) + iteration 26: trace = 6.723530381332598 (0.0104244% change) linmin: converged after 4 iterations. - iteration 26: trace = 6.72353038351107 (0.0104251% change) + iteration 27: trace = 6.72305353579579 (0.00709244% change) linmin: converged after 4 iterations. - iteration 27: trace = 6.723053571704133 (0.00709194% change) + iteration 28: trace = 6.72265881863575 (0.00587127% change) linmin: converged after 4 iterations. - iteration 28: trace = 6.722658821939687 (0.00587176% change) - linmin: converged after 5 iterations. - iteration 29: trace = 6.722318019409016 (0.00506959% change) + iteration 29: trace = 6.722318016870271 (0.00506958% change) linmin: converged after 3 iterations. - iteration 30: trace = 6.722110946093002 (0.00308043% change) + iteration 30: trace = 6.722110934360552 (0.00308057% change) linmin: converged after 3 iterations. - iteration 31: trace = 6.721805721101981 (0.00454072% change) + iteration 31: trace = 6.721805719628224 (0.00454056% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.721654547984085 (0.00224902% change) + iteration 32: trace = 6.72165454038865 (0.00224911% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.721517298715021 (0.00204192% change) + iteration 33: trace = 6.721517297783834 (0.00204182% change) linmin: converged after 3 iterations. - iteration 34: trace = 6.721358436783906 (0.00236351% change) + iteration 34: trace = 6.721358425118166 (0.00236367% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.721272059164479 (0.00128513% change) + iteration 35: trace = 6.721272058063197 (0.00128497% change) linmin: converged after 3 iterations. - 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 = 6.721064008046548 (0.000882206% change) - linmin: converged after 3 iterations. - iteration 39: trace = 6.720970925766762 (0.00138494% change) + iteration 36: trace = 6.721179699166091 (0.00137414% change) linmin: converged after 4 iterations. - iteration 40: trace = 6.720931118364441 (0.000592288% change) - large trace change predicted (0.00161291%) + iteration 37: trace = 6.721123295807936 (0.000839192% change) linmin: converged after 3 iterations. - iteration 41: trace = 6.720822626495152 (0.00161425% change) - linmin: converged after 4 iterations. - iteration 42: trace = 6.720798459314678 (0.000359587% change) - large trace change predicted (0.000726947%) + iteration 38: trace = 6.721064007742236 (0.000882119% change) + linmin: converged after 3 iterations. + iteration 39: trace = 6.72097092087002 (0.00138501% change) linmin: converged after 4 iterations. - iteration 43: trace = 6.720749733677937 (0.000725% change) + 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) linmin: converged after 4 iterations. - iteration 44: trace = 6.720722599348418 (0.00040374% change) + iteration 42: trace = 6.720798455955431 (0.000359616% change) + large trace change predicted (0.000726896%) linmin: converged after 4 iterations. - iteration 45: trace = 6.720705195838294 (0.000258953% change) - large trace change predicted (0.000642163%) - linmin: converged after 6 iterations. - iteration 46: trace = 6.720662127476741 (0.000640833% change) + iteration 43: trace = 6.720749733766366 (0.000724949% change) linmin: converged after 3 iterations. - 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) + iteration 44: trace = 6.720722597039881 (0.000403776% change) + linmin: converged after 5 iterations. + iteration 45: trace = 6.720705195143765 (0.000258929% change) + large trace change predicted (0.000642163%) + linmin: converged after 5 iterations. + iteration 46: trace = 6.720662126792548 (0.000640833% change) linmin: converged after 3 iterations. - iteration 50: trace = 6.720588137884642 (0.000166259% change) + 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) linmin: converged after 3 iterations. - iteration 51: trace = 6.72057243682333 (0.000233627% change) + iteration 50: trace = 6.720588137365055 (0.000166239% change) linmin: converged after 3 iterations. - iteration 52: trace = 6.720560502321083 (0.000177582% change) + iteration 51: trace = 6.720572436621251 (0.000233622% change) linmin: converged after 3 iterations. - iteration 53: trace = 6.720550778306086 (0.000144691% change) + iteration 52: trace = 6.720560499397283 (0.000177622% change) linmin: converged after 3 iterations. - iteration 54: trace = 6.72054201518942 (0.000130393% change) + iteration 53: trace = 6.720550778242804 (0.000144648% change) linmin: converged after 3 iterations. - iteration 55: trace = 6.720538071718374 (5.86779e-05% change) + iteration 54: trace = 6.720542013016708 (0.000130424% 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) + iteration 55: trace = 6.720538071646672 (5.86466e-05% change) linmin: converged after 3 iterations. - iteration 58: trace = 6.720527587074378 (5.25176e-05% change) - linmin: converged after 4 iterations. - iteration 59: trace = 6.720523742686854 (5.72037e-05% change) + iteration 56: trace = 6.720533814739468 (6.33418e-05% change) linmin: converged after 3 iterations. - iteration 60: trace = 6.720520452028452 (4.89643e-05% change) + iteration 57: trace = 6.720531115770584 (4.016e-05% change) linmin: converged after 3 iterations. - 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) + iteration 58: trace = 6.720527587060401 (5.25064e-05% change) + linmin: converged after 11 iterations. + iteration 59: trace = 6.720523741211025 (5.72254e-05% change) linmin: converged after 2 iterations. - iteration 64: trace = 6.720510233489242 (1.64589e-05% change) + 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) linmin: converged after 3 iterations. - iteration 65: trace = 6.720509525527539 (1.05343e-05% change) + iteration 63: trace = 6.72051133960888 (3.50548e-05% change) linmin: converged after 2 iterations. - 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... + iteration 64: trace = 6.720510233359968 (1.64608e-05% change) linmin: converged after 3 iterations. - iteration 70: trace = 6.720504632404202 (7.94078e-06% change) + iteration 65: trace = 6.720509525519543 (1.05325e-05% change) linmin: converged after 2 iterations. - iteration 71: trace = 6.720503757869241 (1.30129e-05% change) + iteration 66: trace = 6.720508403248748 (1.66992e-05% change) linmin: converged after 3 iterations. - iteration 72: trace = 6.720503155026131 (8.97021e-06% change) + iteration 67: trace = 6.720507795395156 (9.04476e-06% change) + large trace change predicted (2.55085e-05%) linmin: converged after 3 iterations. - iteration 73: trace = 6.720502824908291 (4.9121e-06% change) - linmin: converged after 5 iterations. - iteration 74: trace = 6.72050226709905 (8.30011e-06% change) + iteration 68: trace = 6.720506081141613 (2.55078e-05% change) linmin: converged after 4 iterations. - 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 77: trace = 6.720500923028406 (5.99955e-06% change) + iteration 69: trace = 6.720505165966127 (1.36177e-05% change) + resetting CG direction... linmin: converged after 3 iterations. - iteration 78: trace = 6.720500448443767 (7.06175e-06% change) - linmin: converged after 4 iterations. - iteration 79: trace = 6.720500087656586 (5.36846e-06% change) - linmin: converged after 4 iterations. - 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 82: trace = 6.720499351281875 (8.53337e-07% change) - linmin: converged after 5 iterations. - iteration 83: trace = 6.720499245521641 (1.5737e-06% change) + iteration 70: trace = 6.720504632302556 (7.94083e-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) linmin: converged after 4 iterations. - iteration 84: trace = 6.72049913262799 (1.67984e-06% change) + iteration 73: trace = 6.720502824854046 (4.9122e-06% change) + linmin: converged after 8 iterations. + iteration 74: trace = 6.720502267064615 (8.29982e-06% change) linmin: converged after 4 iterations. - iteration 85: trace = 6.720498945729719 (2.78102e-06% change) + 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) linmin: converged after 4 iterations. - iteration 86: trace = 6.720498852363972 (1.38927e-06% change) + iteration 79: trace = 6.720500087213447 (5.37336e-06% change) linmin: converged after 4 iterations. - iteration 87: trace = 6.720498761849329 (1.34684e-06% change) + iteration 80: trace = 6.720499710684663 (5.60269e-06% change) + linmin: converged after 22 iterations. + iteration 81: trace = 6.720499408614479 (4.49476e-06% change) linmin: converged after 4 iterations. - iteration 88: trace = 6.7204986739702 (1.30763e-06% change) - linmin: converged after 10 iterations. - iteration 89: trace = 6.720498653720747 (3.01309e-07% change) + iteration 82: trace = 6.720499351256553 (8.53477e-07% change) + linmin: converged after 2 iterations. + iteration 83: trace = 6.720499245527904 (1.57323e-06% change) linmin: converged after 4 iterations. - iteration 90: trace = 6.720498625582296 (4.18696e-07% change) + iteration 84: trace = 6.720499132630193 (1.6799e-06% change) + linmin: converged after 5 iterations. + iteration 85: trace = 6.720498945756275 (2.78066e-06% change) linmin: converged after 4 iterations. - 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) + 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) linmin: converged after 4 iterations. - iteration 95: trace = 6.720498515238853 (2.51204e-07% change) + iteration 90: trace = 6.720498625572545 (4.15756e-07% change) + linmin: converged after 5 iterations. + iteration 91: trace = 6.720498602030521 (3.50302e-07% change) linmin: converged after 4 iterations. - iteration 96: trace = 6.720498508370332 (1.02203e-07% change) + iteration 92: trace = 6.720498577123617 (3.70611e-07% change) + linmin: converged after 5 iterations. + iteration 93: trace = 6.720498560431867 (2.48371e-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) + iteration 94: trace = 6.720498532209185 (4.19949e-07% change) + linmin: converged after 13 iterations. + iteration 95: trace = 6.720498515844808 (2.43499e-07% change) linmin: converged after 7 iterations. - iteration 99: trace = 6.72049849018129 (3.37155e-08% change) + iteration 96: trace = 6.720498508767199 (1.05314e-07% change) linmin: converged after 4 iterations. - iteration 100: trace = 6.720498486342221 (5.71248e-08% change) + 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) linmin: converged after 4 iterations. - iteration 101: trace = 6.720498482650953 (5.49255e-08% change) + iteration 102: trace = 6.720498480432039 (3.29876e-08% change) linmin: converged after 4 iterations. - iteration 102: trace = 6.720498480429661 (3.30525e-08% change) - linmin: converged after 12 iterations. - iteration 103: trace = 6.720498478111147 (3.44991e-08% change) + iteration 103: trace = 6.720498478111522 (3.45289e-08% change) linmin: converged after 4 iterations. - iteration 104: trace = 6.720498474206468 (5.8101e-08% change) + iteration 104: trace = 6.720498474203783 (5.81466e-08% change) linmin: converged after 4 iterations. - iteration 105: trace = 6.720498473262042 (1.40529e-08% change) + iteration 105: trace = 6.720498473240487 (1.43337e-08% change) + linmin: converged after 3 iterations. + iteration 106: trace = 6.720498471875248 (2.03145e-08% change) linmin: converged after 4 iterations. - iteration 106: trace = 6.720498471876009 (2.0624e-08% change) + iteration 107: trace = 6.720498470954793 (1.36962e-08% change) linmin: converged after 6 iterations. - iteration 107: trace = 6.720498470967589 (1.35172e-08% change) + iteration 108: trace = 6.72049847030411 (9.68207e-09% change) linmin: converged after 4 iterations. - iteration 108: trace = 6.720498470312162 (9.75265e-09% change) - linmin: converged after 9 iterations. - iteration 109: trace = 6.720498469396089 (1.3631e-08% change) + 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 110: trace = 6.720498468512294 (1.31507e-08% change) + iteration 114: trace = 6.720498466674119 (4.40054e-09% change) + linmin: converged after 14 iterations. + iteration 115: trace = 6.720498466438764 (3.50204e-09% change) + linmin: converged after 9 iterations. + iteration 116: trace = 6.720498466248166 (2.83607e-09% change) linmin: converged after 21 iterations. - iteration 111: trace = 6.720498467999879 (7.62466e-09% change) + 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) linmin: converged after 5 iterations. - iteration 112: trace = 6.720498467640348 (5.34977e-09% change) + iteration 120: trace = 6.720498465792095 (1.20389e-09% change) linmin: converged after 21 iterations. - 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 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) + 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 127: trace = 6.720498465551671 (9.69919e-11% change) + iteration 124: trace = 6.720498465595291 (3.86223e-10% change) + linmin: converged after 15 iterations. + iteration 125: trace = 6.720498465572993 (3.318e-10% 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) 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: 5.242038011550903 +elapsed time for k point: 0.7429895401000977 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 6.805955556140274 (0.370677% change) - linmin: converged after 5 iterations. - iteration 2: trace = 6.786471737212765 (0.286686% change) + iteration 1: trace = 6.805955562928744 (0.370676% change) + linmin: converged after 8 iterations. + iteration 2: trace = 6.786471668016924 (0.286688% change) linmin: converged after 4 iterations. - 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%) + 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%) linmin: converged after 4 iterations. - iteration 5: trace = 6.751550698624738 (0.166798% change) + iteration 5: trace = 6.751550630673623 (0.166799% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.745349113007221 (0.0918964% change) + iteration 6: trace = 6.745349024355771 (0.0918968% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.741351595821003 (0.0592809% change) + iteration 7: trace = 6.74135156175338 (0.0592801% change) linmin: converged after 3 iterations. - iteration 8: trace = 6.737815037306753 (0.0524744% change) + iteration 8: trace = 6.73781499530485 (0.0524746% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.736500269504852 (0.0195152% change) - large trace change predicted (0.0500715%) + iteration 9: trace = 6.736500225957172 (0.0195152% change) + large trace change predicted (0.0500712%) linmin: converged after 3 iterations. - iteration 10: trace = 6.73311324788274 (0.0502913% change) - linmin: converged after 3 iterations. - iteration 11: trace = 6.731523288857191 (0.0236168% change) + iteration 10: trace = 6.733113221246308 (0.050291% change) + linmin: converged after 4 iterations. + iteration 11: trace = 6.731523269016685 (0.0236167% change) linmin: converged after 3 iterations. - iteration 12: trace = 6.729172175479501 (0.034933% change) + iteration 12: trace = 6.72917215108513 (0.0349331% change) linmin: converged after 4 iterations. - iteration 13: trace = 6.726626362365467 (0.0378396% change) + iteration 13: trace = 6.726626313331539 (0.03784% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.725266958049311 (0.0202113% change) + iteration 14: trace = 6.72526694814056 (0.0202108% change) linmin: converged after 4 iterations. - iteration 15: trace = 6.722631997987897 (0.0391877% change) + iteration 15: trace = 6.722631929555883 (0.0391886% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.721297487258514 (0.019853% change) + iteration 16: trace = 6.721297250368137 (0.0198555% change) linmin: converged after 3 iterations. - iteration 17: trace = 6.718798677954432 (0.0371844% change) - linmin: converged after 4 iterations. - iteration 18: trace = 6.717806389042686 (0.0147699% change) + iteration 17: trace = 6.718798670863051 (0.037181% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.716974632417087 (0.0123821% change) + iteration 18: trace = 6.717806138049131 (0.0147736% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.716373073156239 (0.00895621% change) - linmin: converged after 4 iterations. - iteration 21: trace = 6.716154314212861 (0.00325715% change) - large trace change predicted (0.010166%) + iteration 19: trace = 6.716974622663739 (0.0123785% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.715471644375278 (0.0101651% change) + iteration 20: trace = 6.716373022360233 (0.00895682% change) linmin: converged after 4 iterations. - iteration 23: trace = 6.71518352147316 (0.00429053% change) - large trace change predicted (0.0113975%) + iteration 21: trace = 6.716154278487252 (0.00325693% change) + large trace change predicted (0.0101657%) linmin: converged after 4 iterations. - iteration 24: trace = 6.714417842276712 (0.0114029% change) - linmin: converged after 3 iterations. - iteration 25: trace = 6.71402394833166 (0.00586656% change) - linmin: converged after 4 iterations. - iteration 26: trace = 6.713806570525517 (0.00323772% change) - linmin: converged after 5 iterations. - iteration 27: trace = 6.713579695830396 (0.00337928% change) + iteration 22: trace = 6.715471624728676 (0.0101649% change) linmin: converged after 4 iterations. - iteration 28: trace = 6.713511757404212 (0.00101196% change) - large trace change predicted (0.00208817%) + iteration 23: trace = 6.715183454624158 (0.00429123% change) + large trace change predicted (0.0113966%) linmin: converged after 3 iterations. - iteration 29: trace = 6.713371332358085 (0.0020917% change) + iteration 24: trace = 6.714417832318219 (0.011402% change) linmin: converged after 3 iterations. - 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) + iteration 25: trace = 6.714023750193567 (0.00586936% change) linmin: converged after 4 iterations. - iteration 32: trace = 6.7131186964011 (0.00107621% change) + iteration 26: trace = 6.713806563698491 (0.00323487% change) linmin: converged after 4 iterations. - iteration 33: trace = 6.713048706918499 (0.00104258% change) + iteration 27: trace = 6.713579671509911 (0.00337954% change) linmin: converged after 4 iterations. - iteration 34: trace = 6.712960197297235 (0.00131848% change) - linmin: converged after 3 iterations. - iteration 35: trace = 6.712939425580438 (0.000309428% change) - large trace change predicted (0.000713864%) + iteration 28: trace = 6.713511732418807 (0.00101197% change) + large trace change predicted (0.00208784%) linmin: converged after 3 iterations. - iteration 36: trace = 6.71289150503998 (0.000713856% change) - linmin: converged after 3 iterations. - iteration 37: trace = 6.712883805566732 (0.000114697% change) - large trace change predicted (0.000489954%) - linmin: converged after 4 iterations. - iteration 38: trace = 6.712850924275557 (0.000489825% change) - linmin: converged after 19 iterations. - iteration 39: trace = 6.712831958893488 (0.000282524% change) + iteration 29: trace = 6.713371329185268 (0.00209137% change) linmin: converged after 3 iterations. - iteration 40: trace = 6.712819123704335 (0.000191204% change) + iteration 30: trace = 6.713315053336248 (0.000838269% change) + large trace change predicted (0.00185114%) linmin: converged after 6 iterations. - iteration 41: trace = 6.712799138643009 (0.000297715% change) + iteration 31: trace = 6.713190941678135 (0.00184876% change) + linmin: converged after 4 iterations. + iteration 32: trace = 6.713118662949396 (0.00107667% change) + linmin: converged after 4 iterations. + iteration 33: trace = 6.713048702456197 (0.00104215% change) + linmin: converged after 4 iterations. + iteration 34: trace = 6.712960186571246 (0.00131857% change) linmin: converged after 3 iterations. - iteration 42: trace = 6.712794545329164 (6.84262e-05% change) - large trace change predicted (0.000162524%) + 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) linmin: converged after 3 iterations. - iteration 43: trace = 6.712783638971096 (0.000162471% change) + iteration 37: trace = 6.712883798813513 (0.000114765% change) + large trace change predicted (0.000489864%) linmin: converged after 5 iterations. - iteration 44: trace = 6.712781297147715 (3.4886e-05% change) - large trace change predicted (8.74701e-05%) + iteration 38: trace = 6.712850923537964 (0.000489735% change) + linmin: converged after 17 iterations. + iteration 39: trace = 6.712831946054455 (0.000282704% change) linmin: converged after 3 iterations. - iteration 45: trace = 6.712775425512478 (8.74695e-05% change) + iteration 40: trace = 6.712819122177292 (0.000191035% change) linmin: converged after 4 iterations. - iteration 46: trace = 6.712773788701442 (2.43835e-05% change) - large trace change predicted (5.15564e-05%) - linmin: converged after 3 iterations. - iteration 47: trace = 6.712770326443451 (5.15772e-05% change) + iteration 41: trace = 6.712799136904248 (0.000297718% change) linmin: converged after 3 iterations. - 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 50: trace = 6.71276368972368 (4.49331e-05% change) + iteration 42: trace = 6.712794544479975 (6.8413e-05% change) + large trace change predicted (0.000162518%) linmin: converged after 3 iterations. - iteration 51: trace = 6.712763102513145 (8.74767e-06% change) - large trace change predicted (2.71726e-05%) - linmin: converged after 3 iterations. - iteration 52: trace = 6.712761278472607 (2.71727e-05% change) - linmin: converged after 3 iterations. - iteration 53: trace = 6.712760420261901 (1.27848e-05% change) + 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%) linmin: converged after 3 iterations. - iteration 54: trace = 6.712759718319123 (1.04568e-05% change) + iteration 45: trace = 6.712775425428213 (8.74446e-05% change) + linmin: converged after 4 iterations. + iteration 46: trace = 6.712773786862236 (2.44097e-05% change) + large trace change predicted (5.1525e-05%) 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) + iteration 47: trace = 6.712770326702039 (5.15459e-05% change) linmin: converged after 3 iterations. - 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) + iteration 48: trace = 6.712767502732814 (4.20686e-05% change) linmin: converged after 7 iterations. - iteration 60: trace = 6.71275757260235 (2.98094e-06% change) + 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) + linmin: converged after 4 iterations. + iteration 53: trace = 6.712760419626184 (1.27946e-05% change) linmin: converged after 3 iterations. - iteration 61: trace = 6.712757429146562 (2.13706e-06% change) + iteration 54: trace = 6.712759718324621 (1.04473e-05% change) linmin: converged after 3 iterations. - iteration 62: trace = 6.712757251616035 (2.64467e-06% change) + 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%) linmin: converged after 3 iterations. - iteration 63: trace = 6.712757218523445 (4.92981e-07% change) - large trace change predicted (1.75914e-06%) + 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) linmin: converged after 3 iterations. - iteration 64: trace = 6.712757100431663 (1.75921e-06% change) + 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) 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) + iteration 65: trace = 6.712757077214144 (3.45994e-07% change) + large trace change predicted (7.7499e-07%) + linmin: converged after 7 iterations. + iteration 66: trace = 6.712757025189743 (7.75008e-07% change) linmin: converged after 5 iterations. - iteration 67: trace = 6.712756982495279 (6.35965e-07% change) + iteration 67: trace = 6.712756982529514 (6.3551e-07% change) linmin: converged after 3 iterations. - iteration 68: trace = 6.712756959208504 (3.46903e-07% change) + iteration 68: trace = 6.712756959209679 (3.47396e-07% change) linmin: converged after 2 iterations. - iteration 69: trace = 6.712756913014613 (6.88151e-07% change) + iteration 69: trace = 6.712756913046917 (6.87687e-07% change) resetting CG direction... - linmin: converged after 3 iterations. - iteration 70: trace = 6.71275690086043 (1.81061e-07% change) - linmin: converged after 4 iterations. - iteration 71: trace = 6.712756887622769 (1.97202e-07% change) - linmin: converged after 4 iterations. - iteration 72: trace = 6.712756883398935 (6.29225e-08% change) - large trace change predicted (1.50495e-07%) - linmin: converged after 4 iterations. - 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 19 iterations. + iteration 70: trace = 6.712756900877062 (1.81294e-07% change) linmin: converged after 4 iterations. - 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) + 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 79: trace = 6.712756830481178 (6.83477e-08% change) + 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%) linmin: converged after 4 iterations. - 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) + 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 84: trace = 6.712756818706199 (1.32763e-08% change) - large trace change predicted (2.89885e-08%) + 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) linmin: converged after 4 iterations. - iteration 85: trace = 6.712756816760288 (2.89883e-08% change) + 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) linmin: converged after 4 iterations. - iteration 86: trace = 6.712756815150729 (2.39776e-08% change) + iteration 88: trace = 6.712756814601587 (6.19466e-09% change) + linmin: converged after 12 iterations. + iteration 89: trace = 6.712756814039085 (8.3796e-09% change) linmin: converged after 4 iterations. - 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) + iteration 90: trace = 6.712756813426791 (9.12135e-09% change) linmin: converged after 4 iterations. - iteration 90: trace = 6.712756813420962 (5.26356e-09% change) + 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%) linmin: converged after 4 iterations. - 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%) + iteration 93: trace = 6.712756812365434 (6.83847e-09% change) + linmin: converged after 4 iterations. + iteration 94: trace = 6.712756811977275 (5.78241e-09% change) linmin: converged after 4 iterations. - iteration 93: trace = 6.712756812365232 (5.55355e-09% change) + iteration 95: trace = 6.712756811894042 (1.23992e-09% change) + large trace change predicted (3.7171e-09%) + linmin: converged after 4 iterations. + iteration 96: trace = 6.712756811644525 (3.71707e-09% change) linmin: converged after 5 iterations. - iteration 94: trace = 6.712756811971886 (5.85968e-09% change) + 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) linmin: converged after 4 iterations. - iteration 95: trace = 6.71275681189128 (1.20078e-09% change) - large trace change predicted (3.72477e-09%) + iteration 100: trace = 6.712756811365788 (4.67339e-10% change) + large trace change predicted (1.85038e-09%) linmin: converged after 5 iterations. - iteration 96: trace = 6.712756811641245 (3.72477e-09% change) + iteration 101: trace = 6.712756811241579 (1.85034e-09% change) + linmin: converged after 4 iterations. + iteration 102: trace = 6.71275681118478 (8.46122e-10% change) linmin: converged after 4 iterations. - iteration 97: trace = 6.712756811541787 (1.48163e-09% change) + iteration 103: trace = 6.712756811156159 (4.26375e-10% change) + linmin: converged after 4 iterations. + iteration 104: trace = 6.712756811110427 (6.81261e-10% change) linmin: converged after 12 iterations. - 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) + iteration 105: trace = 6.712756811081495 (4.31006e-10% change) linmin: converged after 3 iterations. - iteration 103: trace = 6.712756811117323 (7.43461e-10% change) - linmin: converged after 3 iterations. - 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) + iteration 106: trace = 6.712756811075088 (9.54499e-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: 3.6817572116851807 +elapsed time for k point: 0.6209108829498291 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 6.80444734924149 (0.0750996% change) - large trace change predicted (0.247839%) + iteration 1: trace = 6.8044478351434 (0.0750926% change) + large trace change predicted (0.247846%) linmin: converged after 3 iterations. - 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%) + 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%) linmin: converged after 4 iterations. - iteration 4: trace = 6.773847204144591 (0.15222% change) + iteration 4: trace = 6.77384718771364 (0.152217% change) linmin: converged after 4 iterations. - iteration 5: trace = 6.772519904103218 (0.0195964% change) - large trace change predicted (0.0906923%) + iteration 5: trace = 6.772519747236007 (0.0195985% change) + large trace change predicted (0.0906905%) linmin: converged after 4 iterations. - iteration 6: trace = 6.76622101075382 (0.0930499% change) + iteration 6: trace = 6.766221005409494 (0.0930477% change) linmin: converged after 3 iterations. - iteration 7: trace = 6.765489299171062 (0.0108148% change) - large trace change predicted (0.0789854%) + iteration 7: trace = 6.765489254010924 (0.0108154% change) + large trace change predicted (0.0789849%) linmin: converged after 4 iterations. - iteration 8: trace = 6.75996017814931 (0.0817588% change) + iteration 8: trace = 6.75996017364335 (0.0817582% change) linmin: converged after 3 iterations. - iteration 9: trace = 6.759699816788689 (0.0038516% change) - large trace change predicted (0.0309306%) + iteration 9: trace = 6.759699812827886 (0.00385159% change) + large trace change predicted (0.0309307%) linmin: converged after 3 iterations. - iteration 10: trace = 6.757603803320771 (0.0310123% change) + iteration 10: trace = 6.757603788004104 (0.0310125% change) linmin: converged after 3 iterations. - iteration 11: trace = 6.757368976585108 (0.00347506% change) - large trace change predicted (0.0247087%) - linmin: converged after 4 iterations. - iteration 12: trace = 6.755700228916115 (0.0246983% change) + 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) linmin: converged after 4 iterations. - iteration 13: trace = 6.755504759812125 (0.00289344% change) - large trace change predicted (0.0128513%) + iteration 13: trace = 6.75550475371244 (0.00289325% change) + large trace change predicted (0.0128516%) linmin: converged after 4 iterations. - iteration 14: trace = 6.754652096422456 (0.0126226% change) + iteration 14: trace = 6.754652067148228 (0.0126229% change) linmin: converged after 4 iterations. - iteration 15: trace = 6.754115825109953 (0.0079396% change) + iteration 15: trace = 6.754115821019064 (0.00793923% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.753542646068752 (0.00848673% change) - large trace change predicted (0.0199712%) + iteration 16: trace = 6.753542652422613 (0.00848657% change) + large trace change predicted (0.0199713%) linmin: converged after 3 iterations. - iteration 17: trace = 6.752183278343487 (0.0201302% change) + iteration 17: trace = 6.752183278269626 (0.0201303% change) linmin: converged after 4 iterations. - iteration 18: trace = 6.752084930996202 (0.00145654% change) - large trace change predicted (0.0158811%) + iteration 18: trace = 6.75208493575188 (0.00145647% change) + large trace change predicted (0.015881%) linmin: converged after 4 iterations. - iteration 19: trace = 6.751015895306619 (0.0158339% change) + iteration 19: trace = 6.751015905606896 (0.0158338% change) linmin: converged after 4 iterations. - iteration 20: trace = 6.750877629110741 (0.0020481% change) - large trace change predicted (0.0154238%) + iteration 20: trace = 6.750877637360235 (0.00204813% change) + large trace change predicted (0.0154239%) linmin: converged after 3 iterations. - iteration 21: trace = 6.749833196250931 (0.0154723% change) + iteration 21: trace = 6.749833196948091 (0.0154724% change) linmin: converged after 4 iterations. - iteration 22: trace = 6.74972827126466 (0.00155449% change) - large trace change predicted (0.0115028%) + 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) linmin: converged after 4 iterations. - iteration 23: trace = 6.748951997189061 (0.0115015% change) + iteration 24: trace = 6.748764532707238 (0.00277792% change) + linmin: converged after 3 iterations. + iteration 25: trace = 6.748476017376526 (0.00427518% change) linmin: converged after 4 iterations. - iteration 24: trace = 6.748764535701455 (0.00277768% change) + iteration 26: trace = 6.74826276729166 (0.00316002% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.748475952935589 (0.00427617% change) + iteration 27: trace = 6.748165139926822 (0.00144671% change) + large trace change predicted (0.00385794%) linmin: converged after 4 iterations. - iteration 26: trace = 6.748262766578589 (0.00315908% change) + iteration 28: trace = 6.747905812116392 (0.00384301% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.748165115519629 (0.00144707% change) - large trace change predicted (0.00385758%) + iteration 29: trace = 6.747846599163342 (0.000877505% change) + large trace change predicted (0.00317739%) linmin: converged after 4 iterations. - iteration 28: trace = 6.747905812809182 (0.00384264% change) + iteration 30: trace = 6.747632827871498 (0.00316804% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.747846590929771 (0.000877637% change) - large trace change predicted (0.00317726%) + 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%) linmin: converged after 4 iterations. - iteration 30: trace = 6.747632828218109 (0.00316792% change) + iteration 34: trace = 6.747225019319337 (0.00241121% change) linmin: converged after 3 iterations. - iteration 31: trace = 6.747606380527159 (0.000391956% change) - large trace change predicted (0.00306595%) + iteration 35: trace = 6.747193960783946 (0.000460317% change) + large trace change predicted (0.00107865%) + linmin: converged after 4 iterations. + iteration 36: trace = 6.747121432363463 (0.00107495% change) linmin: converged after 3 iterations. - iteration 32: trace = 6.747399940914338 (0.0030595% change) + 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) linmin: converged after 3 iterations. - iteration 33: trace = 6.747387710034533 (0.000181268% change) - large trace change predicted (0.00242345%) - linmin: converged after 4 iterations. - iteration 34: trace = 6.747225000358066 (0.00241148% change) + 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%) linmin: converged after 3 iterations. - iteration 35: trace = 6.747193961895454 (0.000460019% change) - large trace change predicted (0.00107876%) - linmin: converged after 4 iterations. - iteration 36: trace = 6.74712142606743 (0.00107506% change) + 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%) linmin: converged after 3 iterations. - iteration 37: trace = 6.747099769663224 (0.000320973% change) - large trace change predicted (0.000751368%) + iteration 43: trace = 6.746921047449827 (0.00048105% change) linmin: converged after 4 iterations. - iteration 38: trace = 6.747049140982288 (0.00075038% change) + iteration 44: trace = 6.746917365672457 (5.45698e-05% change) + large trace change predicted (0.000269893%) linmin: converged after 3 iterations. - iteration 39: trace = 6.747008135494828 (0.000607756% change) - linmin: converged after 5 iterations. - iteration 40: trace = 6.746998865269536 (0.000137398% change) - large trace change predicted (0.000631446%) - linmin: converged after 3 iterations. - 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) + iteration 45: trace = 6.746899160219138 (0.000269834% change) linmin: converged after 4 iterations. - iteration 44: trace = 6.746917365692235 (5.45336e-05% change) - large trace change predicted (0.000269929%) + iteration 46: trace = 6.746895007681262 (6.15474e-05% change) + large trace change predicted (0.000193055%) + linmin: converged after 3 iterations. + iteration 47: trace = 6.746881974548431 (0.000193172% change) 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%) + iteration 48: trace = 6.746874480879051 (0.000111069% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.746881970177647 (0.000193239% change) + iteration 49: trace = 6.746868148057193 (9.38631e-05% change) linmin: converged after 5 iterations. - iteration 48: trace = 6.746874481051124 (0.000111001% change) + iteration 50: trace = 6.746857504130872 (0.000157761% 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) linmin: converged after 3 iterations. - iteration 49: trace = 6.74686814248656 (9.39482e-05% change) - linmin: converged after 7 iterations. - iteration 50: trace = 6.746857504298402 (0.000157676% change) + iteration 53: trace = 6.746840193319111 (1.25187e-05% change) + large trace change predicted (9.31731e-05%) + linmin: converged after 4 iterations. + iteration 54: trace = 6.746833909874822 (9.31317e-05% change) linmin: converged after 3 iterations. - iteration 51: trace = 6.746855514151282 (2.94974e-05% change) - large trace change predicted (0.000214674%) + iteration 55: trace = 6.746833185120688 (1.07421e-05% change) + large trace change predicted (5.96401e-05%) linmin: converged after 3 iterations. - iteration 52: trace = 6.746841038003201 (0.000214562% change) + iteration 56: trace = 6.746829162775065 (5.96183e-05% change) linmin: converged after 3 iterations. - 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) + iteration 57: trace = 6.74682872584188 (6.47613e-06% change) + large trace change predicted (2.46616e-05%) linmin: converged after 3 iterations. - iteration 55: trace = 6.746833185907565 (1.07349e-05% change) - large trace change predicted (5.96601e-05%) + iteration 58: trace = 6.746827062783421 (2.46495e-05% change) linmin: converged after 3 iterations. - iteration 56: trace = 6.746829162206959 (5.96384e-05% change) + iteration 59: trace = 6.746825889422444 (1.73913e-05% change) linmin: converged after 4 iterations. - iteration 57: trace = 6.746828725866173 (6.46735e-06% change) - large trace change predicted (2.46907e-05%) + iteration 60: trace = 6.7468254528186 (6.47125e-06% change) + large trace change predicted (2.9587e-05%) linmin: converged after 4 iterations. - iteration 58: trace = 6.746827060843097 (2.46786e-05% change) - linmin: converged after 3 iterations. - 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%) + iteration 61: trace = 6.746823456469007 (2.95895e-05% change) linmin: converged after 3 iterations. - iteration 61: trace = 6.746823456747949 (2.95732e-05% change) - linmin: converged after 3 iterations. - iteration 62: trace = 6.746823127121569 (4.88565e-06% change) - large trace change predicted (2.68461e-05%) - linmin: converged after 4 iterations. - iteration 63: trace = 6.74682131595374 (2.68448e-05% change) - linmin: converged after 5 iterations. - iteration 64: trace = 6.746821184315568 (1.95111e-06% change) - large trace change predicted (1.52571e-05%) + iteration 62: trace = 6.746823127186178 (4.88056e-06% change) + large trace change predicted (2.68491e-05%) linmin: converged after 4 iterations. - 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) + iteration 63: trace = 6.746821315813991 (2.68478e-05% change) linmin: converged after 3 iterations. - iteration 68: trace = 6.746819452762287 (2.23005e-06% change) + iteration 64: trace = 6.74682118419874 (1.95077e-06% change) + large trace change predicted (1.52545e-05%) linmin: converged after 4 iterations. - iteration 69: trace = 6.746819257111356 (2.8999e-06% change) - resetting CG direction... + iteration 65: trace = 6.746820154925574 (1.52557e-05% change) linmin: converged after 3 iterations. - iteration 70: trace = 6.746819148968335 (1.60287e-06% change) - linmin: converged after 4 iterations. - iteration 71: trace = 6.746819008645379 (2.07984e-06% change) + iteration 66: trace = 6.746820081598261 (1.08684e-06% change) + large trace change predicted (7.08505e-06%) linmin: converged after 3 iterations. - iteration 72: trace = 6.746818910115123 (1.4604e-06% change) + iteration 67: trace = 6.746819603550819 (7.08552e-06% change) linmin: converged after 3 iterations. - iteration 73: trace = 6.746818744942249 (2.44816e-06% change) + iteration 68: trace = 6.746819452654242 (2.23656e-06% change) + linmin: converged after 4 iterations. + iteration 69: trace = 6.746819257362958 (2.89457e-06% change) + resetting CG direction... linmin: converged after 5 iterations. - iteration 74: trace = 6.746818616848882 (1.89857e-06% change) + iteration 70: trace = 6.746819149258496 (1.6023e-06% change) + linmin: converged after 2 iterations. + iteration 71: trace = 6.746819008848828 (2.08112e-06% change) linmin: converged after 4 iterations. - iteration 75: trace = 6.746818399168993 (3.22641e-06% change) + 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 76: trace = 6.746818285618526 (1.68302e-06% change) + iteration 74: trace = 6.7468186168483 (1.90487e-06% change) linmin: converged after 3 iterations. - iteration 77: trace = 6.746818109702566 (2.60739e-06% change) + iteration 75: trace = 6.746818399163002 (3.22649e-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%) + 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) linmin: converged after 5 iterations. - iteration 78: trace = 6.746818071150313 (5.71414e-07% change) - large trace change predicted (1.54215e-06%) + iteration 81: trace = 6.746817907872918 (1.32399e-07% change) + large trace change predicted (1.24818e-06%) linmin: converged after 3 iterations. - iteration 79: trace = 6.746817967106427 (1.54212e-06% change) + iteration 82: trace = 6.746817823656416 (1.24824e-06% change) + linmin: converged after 3 iterations. + iteration 83: trace = 6.746817816741741 (1.02488e-07% change) + large trace change predicted (1.0307e-06%) linmin: converged after 6 iterations. - iteration 80: trace = 6.746817914962205 (7.72871e-07% change) + iteration 84: trace = 6.746817747203361 (1.03068e-06% change) linmin: converged after 3 iterations. - iteration 81: trace = 6.746817907520573 (1.10298e-07% change) - large trace change predicted (1.26309e-06%) + 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) linmin: converged after 3 iterations. - iteration 82: trace = 6.746817822299007 (1.26314e-06% change) + 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) linmin: converged after 4 iterations. - 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) + 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) linmin: converged after 5 iterations. - iteration 85: trace = 6.746817736291042 (6.65936e-08% change) - large trace change predicted (5.27588e-07%) + iteration 91: trace = 6.746817665247363 (1.51964e-08% change) + large trace change predicted (1.41411e-07%) linmin: converged after 4 iterations. - 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%) + 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) linmin: converged after 3 iterations. - iteration 88: trace = 6.746817681197692 (2.42187e-07% change) - linmin: converged after 10 iterations. - iteration 89: trace = 6.746817679551438 (2.44004e-08% change) - large trace change predicted (2.00116e-07%) + 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 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%) + 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) + 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%) linmin: converged after 4 iterations. - 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%) + iteration 103: trace = 6.746817623023198 (1.59766e-08% change) linmin: converged after 6 iterations. - iteration 96: trace = 6.746817637697275 (9.75249e-08% change) - linmin: converged after 3 iterations. - iteration 97: trace = 6.746817631613324 (9.01751e-08% change) + 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%) linmin: converged after 4 iterations. - 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) + iteration 107: trace = 6.746817620525645 (1.71876e-08% change) + linmin: converged after 6 iterations. + iteration 108: trace = 6.746817620438056 (1.29823e-09% change) + large trace change predicted (1.15917e-08%) linmin: converged after 4 iterations. - 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) + 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%) linmin: converged after 4 iterations. - iteration 104: trace = 6.746817622436037 (8.51834e-09% change) + 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) linmin: converged after 4 iterations. - 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%) + 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 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%) + iteration 121: trace = 6.746817618412694 (1.19309e-10% change) + large trace change predicted (1.81309e-09%) linmin: converged after 4 iterations. - 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) + iteration 122: trace = 6.746817618290359 (1.81321e-09% change) linmin: converged after 4 iterations. - iteration 120: trace = 6.746817618415577 (5.81696e-10% change) - large trace change predicted (1.74193e-09%) + 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) linmin: converged after 4 iterations. - 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%) + iteration 125: trace = 6.746817618193226 (1.18993e-10% change) + large trace change predicted (3.69866e-10%) + linmin: converged after 4 iterations. + iteration 126: trace = 6.746817618168281 (3.69735e-10% change) linmin: converged after 3 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. + 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. 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: 5.948688507080078 +elapsed time for k point: 0.7616012096405029 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 3 iterations. - iteration 1: trace = 6.925815589740352 (0.213086% change) + iteration 1: trace = 6.925814787989312 (0.213096% change) linmin: converged after 5 iterations. - iteration 2: trace = 6.912657451418982 (0.190167% change) + iteration 2: trace = 6.912656654509076 (0.190167% change) linmin: converged after 3 iterations. - iteration 3: trace = 6.904259207642106 (0.121565% change) + iteration 3: trace = 6.904258493879119 (0.121563% change) linmin: converged after 5 iterations. - iteration 4: trace = 6.896683306528804 (0.109788% change) + iteration 4: trace = 6.896682648152434 (0.109787% change) linmin: converged after 3 iterations. - iteration 5: trace = 6.893478340658833 (0.0464819% change) + iteration 5: trace = 6.893477746036274 (0.046481% change) linmin: converged after 4 iterations. - iteration 6: trace = 6.890275249404994 (0.0464763% change) + iteration 6: trace = 6.890274792224329 (0.0464743% change) linmin: converged after 4 iterations. - iteration 7: trace = 6.88746232226138 (0.0408329% change) + iteration 7: trace = 6.887461942209045 (0.0408318% change) linmin: converged after 4 iterations. - iteration 8: trace = 6.882497665665549 (0.0721085% change) + iteration 8: trace = 6.882497362695297 (0.0721074% change) linmin: converged after 4 iterations. - iteration 9: trace = 6.879291206270548 (0.0465995% change) + iteration 9: trace = 6.879290953215395 (0.0465987% change) linmin: converged after 4 iterations. - iteration 10: trace = 6.875157179961427 (0.0601118% change) + iteration 10: trace = 6.875157000383541 (0.0601108% change) linmin: converged after 4 iterations. - iteration 11: trace = 6.872798467860802 (0.0343136% change) + iteration 11: trace = 6.872798266999787 (0.034314% change) linmin: converged after 3 iterations. - iteration 12: trace = 6.870795223905797 (0.0291517% change) + iteration 12: trace = 6.870795086594073 (0.0291508% change) linmin: converged after 4 iterations. - iteration 13: trace = 6.868396093380295 (0.0349239% change) + iteration 13: trace = 6.86839591905275 (0.0349244% change) linmin: converged after 4 iterations. - iteration 14: trace = 6.866214612792483 (0.0317662% change) + iteration 14: trace = 6.866214460393963 (0.0317659% change) linmin: converged after 3 iterations. - iteration 15: trace = 6.864840271539301 (0.020018% change) + iteration 15: trace = 6.864840114271255 (0.0200181% change) linmin: converged after 4 iterations. - iteration 16: trace = 6.864049240915596 (0.0115236% change) - large trace change predicted (0.0249863%) - linmin: converged after 3 iterations. - iteration 17: trace = 6.862313424264353 (0.0252917% change) + iteration 16: trace = 6.864049097411033 (0.0115234% change) + large trace change predicted (0.0249857%) linmin: converged after 3 iterations. - iteration 18: trace = 6.860715394507212 (0.0232898% change) + iteration 17: trace = 6.862313319854823 (0.0252912% change) linmin: converged after 3 iterations. - iteration 19: trace = 6.859968989175805 (0.01088% change) + iteration 18: trace = 6.860715281714024 (0.0232899% change) linmin: converged after 3 iterations. - iteration 20: trace = 6.859392109237456 (0.00840972% change) + iteration 19: trace = 6.859968867095816 (0.0108801% change) linmin: converged after 3 iterations. - iteration 21: trace = 6.858827626036319 (0.00822969% change) + iteration 20: trace = 6.859391987730293 (0.00840971% change) linmin: converged after 3 iterations. - iteration 22: trace = 6.858164505689224 (0.0096686% change) + iteration 21: trace = 6.858827543470897 (0.00822912% change) linmin: converged after 3 iterations. - iteration 23: trace = 6.857406250653263 (0.0110568% change) + iteration 22: trace = 6.858164445695918 (0.00966827% change) linmin: converged after 3 iterations. - iteration 24: trace = 6.85683287536164 (0.00836175% change) + iteration 23: trace = 6.857406213742799 (0.0110565% change) linmin: converged after 3 iterations. - iteration 25: trace = 6.856491631888686 (0.00497682% change) + iteration 24: trace = 6.856832812668843 (0.00836213% change) linmin: converged after 3 iterations. - iteration 26: trace = 6.856252250422006 (0.00349137% change) + iteration 25: trace = 6.856491585992178 (0.00497657% change) linmin: converged after 3 iterations. - iteration 27: trace = 6.85604893183505 (0.00296549% change) + iteration 26: trace = 6.856252213955899 (0.00349123% change) linmin: converged after 3 iterations. - iteration 28: trace = 6.855800417232196 (0.00362482% change) + iteration 27: trace = 6.856048907759838 (0.00296531% change) linmin: converged after 3 iterations. - iteration 29: trace = 6.855651439140903 (0.00217305% change) + iteration 28: trace = 6.855800388343612 (0.00362489% change) linmin: converged after 3 iterations. - iteration 30: trace = 6.855512464226376 (0.00202718% change) - linmin: converged after 3 iterations. - iteration 31: trace = 6.855355734278182 (0.00228621% change) + 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) linmin: converged after 3 iterations. - iteration 32: trace = 6.855230972393667 (0.00181994% change) + iteration 32: trace = 6.855230964049745 (0.00181987% change) linmin: converged after 3 iterations. - iteration 33: trace = 6.855155374530219 (0.00110278% change) + iteration 33: trace = 6.855155361996394 (0.00110284% change) linmin: converged after 4 iterations. - iteration 34: trace = 6.855094933253942 (0.000881695% change) + iteration 34: trace = 6.855094923209286 (0.000881658% change) linmin: converged after 3 iterations. - iteration 35: trace = 6.855025229467456 (0.00101682% change) + iteration 35: trace = 6.85502522022593 (0.00101681% change) linmin: converged after 3 iterations. - iteration 36: trace = 6.854917696537447 (0.00156869% change) + iteration 36: trace = 6.854917694881054 (0.00156857% change) linmin: converged after 3 iterations. - iteration 37: trace = 6.85486549815063 (0.000761476% change) + iteration 37: trace = 6.854865491725366 (0.000761546% change) linmin: converged after 5 iterations. - iteration 38: trace = 6.854810992220552 (0.000795145% change) + iteration 38: trace = 6.854810987470301 (0.000795121% change) linmin: converged after 4 iterations. - iteration 39: trace = 6.854754440769444 (0.000824993% change) + iteration 39: trace = 6.854754433469378 (0.00082503% change) linmin: converged after 4 iterations. - iteration 40: trace = 6.85469886899431 (0.000810707% change) + iteration 40: trace = 6.854698864951357 (0.00081066% change) linmin: converged after 4 iterations. - iteration 41: trace = 6.854636662939932 (0.000907499% change) - linmin: converged after 3 iterations. - iteration 42: trace = 6.854585365974754 (0.000748357% change) + iteration 41: trace = 6.854636658912089 (0.000907499% change) linmin: converged after 4 iterations. - iteration 43: trace = 6.854557548022263 (0.000405831% change) - linmin: converged after 3 iterations. - iteration 44: trace = 6.854534994185942 (0.000329035% change) + iteration 42: trace = 6.854585363719888 (0.000748331% 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) linmin: converged after 3 iterations. - iteration 45: trace = 6.85450785550156 (0.000395924% change) + iteration 45: trace = 6.854507851821579 (0.000395916% change) linmin: converged after 3 iterations. - iteration 46: trace = 6.854474005050851 (0.000493843% change) + iteration 46: trace = 6.854474003069903 (0.000493819% change) linmin: converged after 3 iterations. - iteration 47: trace = 6.854448914649447 (0.000366045% change) + iteration 47: trace = 6.854448914350061 (0.00036602% change) linmin: converged after 4 iterations. - iteration 48: trace = 6.854430745914645 (0.000265065% change) + iteration 48: trace = 6.854430744342604 (0.000265084% change) linmin: converged after 4 iterations. - iteration 49: trace = 6.854409553926399 (0.000309173% change) + iteration 49: trace = 6.854409554440109 (0.000309142% change) linmin: converged after 4 iterations. - iteration 50: trace = 6.85438682062453 (0.00033166% change) + iteration 50: trace = 6.854386819508194 (0.000331684% change) + linmin: converged after 5 iterations. + iteration 51: trace = 6.854372357327968 (0.000210992% change) linmin: converged after 3 iterations. - iteration 51: trace = 6.854372357809184 (0.000211001% change) + iteration 52: trace = 6.854363722410995 (0.000125977% change) linmin: converged after 3 iterations. - iteration 52: trace = 6.854363723374869 (0.00012597% change) - linmin: converged after 4 iterations. - iteration 53: trace = 6.854355940929942 (0.00011354% change) + iteration 53: trace = 6.854355940939491 (0.000113526% change) linmin: converged after 3 iterations. - iteration 54: trace = 6.85434821874854 (0.000112661% change) + iteration 54: trace = 6.854348218710356 (0.000112662% change) linmin: converged after 3 iterations. - iteration 55: trace = 6.854341815286637 (9.34219e-05% change) - linmin: converged after 4 iterations. - 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) + iteration 55: trace = 6.854341815186448 (9.34228e-05% change) + linmin: converged after 3 iterations. + iteration 56: trace = 6.854336867354777 (7.21854e-05% change) + linmin: converged after 3 iterations. + iteration 57: trace = 6.854332981396825 (5.66934e-05% change) linmin: converged after 4 iterations. - iteration 59: trace = 6.854325493483163 (4.90653e-05% change) + iteration 58: trace = 6.854328856513015 (6.01792e-05% change) + linmin: converged after 11 iterations. + iteration 59: trace = 6.854325493406678 (4.90654e-05% change) linmin: converged after 2 iterations. - iteration 60: trace = 6.854320731159143 (6.94791e-05% change) + iteration 60: trace = 6.854320731349222 (6.94752e-05% change) linmin: converged after 2 iterations. - iteration 61: trace = 6.854317900868841 (4.12921e-05% change) - linmin: converged after 3 iterations. - iteration 62: trace = 6.854316466823581 (2.09218e-05% change) + iteration 61: trace = 6.854317900690151 (4.12974e-05% change) + linmin: converged after 14 iterations. + iteration 62: trace = 6.854316466669672 (2.09214e-05% change) linmin: converged after 4 iterations. - iteration 63: trace = 6.854314812695256 (2.41327e-05% change) + iteration 63: trace = 6.854314812370705 (2.41351e-05% change) linmin: converged after 5 iterations. - iteration 64: trace = 6.854312708151092 (3.07039e-05% change) - linmin: converged after 4 iterations. - iteration 65: trace = 6.854310570389338 (3.11886e-05% change) + iteration 64: trace = 6.85431270814234 (3.06993e-05% change) + linmin: converged after 5 iterations. + iteration 65: trace = 6.854310570375801 (3.11886e-05% change) linmin: converged after 3 iterations. - iteration 66: trace = 6.85430927581082 (1.88871e-05% change) + iteration 66: trace = 6.854309275721606 (1.88882e-05% change) + linmin: converged after 5 iterations. + iteration 67: trace = 6.854307864115552 (2.05944e-05% change) linmin: converged after 4 iterations. - iteration 67: trace = 6.854307864176373 (2.05948e-05% change) - linmin: converged after 3 iterations. - iteration 68: trace = 6.854306225951006 (2.39007e-05% change) + iteration 68: trace = 6.854306225891643 (2.39006e-05% change) linmin: converged after 4 iterations. - iteration 69: trace = 6.854304757710064 (2.14207e-05% change) + iteration 69: trace = 6.854304757601273 (2.14214e-05% change) resetting CG direction... - linmin: converged after 4 iterations. - iteration 70: trace = 6.854304291924876 (6.79551e-06% change) + linmin: converged after 6 iterations. + iteration 70: trace = 6.854304291819817 (6.79546e-06% change) linmin: converged after 2 iterations. - iteration 71: trace = 6.854303980931975 (4.53719e-06% change) + iteration 71: trace = 6.854303980854112 (4.53679e-06% change) linmin: converged after 2 iterations. - iteration 72: trace = 6.854303707086157 (3.99524e-06% change) - linmin: converged after 6 iterations. - iteration 73: trace = 6.854303306312968 (5.84703e-06% change) + iteration 72: trace = 6.854303707023925 (3.99501e-06% change) linmin: converged after 3 iterations. - 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) + iteration 73: trace = 6.854303306250371 (5.84704e-06% change) linmin: converged after 4 iterations. - iteration 78: trace = 6.854302422075683 (2.44094e-06% change) + iteration 74: trace = 6.854303028459787 (4.05279e-06% change) + linmin: converged after 26 iterations. + iteration 75: trace = 6.854302857028824 (2.50107e-06% change) linmin: converged after 2 iterations. - iteration 79: trace = 6.854302178708359 (3.55058e-06% change) + 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) linmin: converged after 2 iterations. - 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 83: trace = 6.854301701178418 (1.99944e-06% change) + iteration 80: trace = 6.854302043171542 (1.97684e-06% change) linmin: converged after 7 iterations. - iteration 84: trace = 6.854301574170723 (1.85296e-06% change) + iteration 81: trace = 6.854301959866874 (1.21536e-06% change) + linmin: converged after 4 iterations. + iteration 82: trace = 6.854301838195695 (1.77511e-06% change) linmin: converged after 3 iterations. - iteration 85: trace = 6.854301492777619 (1.18747e-06% change) - linmin: converged after 2 iterations. - iteration 86: trace = 6.854301369197436 (1.80296e-06% change) + iteration 83: trace = 6.854301701147671 (1.99945e-06% change) linmin: converged after 3 iterations. - iteration 87: trace = 6.854301206123752 (2.37914e-06% change) + iteration 84: trace = 6.854301574144308 (1.8529e-06% change) + linmin: converged after 5 iterations. + iteration 85: trace = 6.854301492749324 (1.1875e-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) linmin: converged after 3 iterations. - iteration 88: trace = 6.854301115069514 (1.32842e-06% change) + iteration 88: trace = 6.854301115055389 (1.32831e-06% change) linmin: converged after 8 iterations. - iteration 89: trace = 6.85430106142502 (7.8264e-07% change) - linmin: converged after 2 iterations. - iteration 90: trace = 6.854301010593968 (7.41594e-07% change) - linmin: converged after 4 iterations. - iteration 91: trace = 6.85430095417636 (8.23098e-07% change) + 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) 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) + iteration 93: trace = 6.854300884300905 (3.76015e-07% change) linmin: converged after 2 iterations. - iteration 94: trace = 6.854300873286673 (1.6085e-07% change) - linmin: converged after 3 iterations. - iteration 95: trace = 6.854300863332568 (1.45224e-07% change) + 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 96: trace = 6.854300852298006 (1.60987e-07% change) - linmin: converged after 3 iterations. - iteration 97: trace = 6.854300845287994 (1.02272e-07% change) + iteration 97: trace = 6.854300845276386 (1.02332e-07% change) linmin: converged after 4 iterations. - iteration 98: trace = 6.85430083971744 (8.12709e-08% change) + iteration 98: trace = 6.854300839712233 (8.11775e-08% change) linmin: converged after 4 iterations. - 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 101: trace = 6.854300821454061 (5.10827e-08% change) + 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 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) + iteration 101: trace = 6.854300821443228 (5.10724e-08% change) linmin: converged after 4 iterations. - iteration 105: trace = 6.854300805513756 (7.97766e-08% change) + iteration 102: trace = 6.85430081941243 (2.96281e-08% change) linmin: converged after 2 iterations. - iteration 106: trace = 6.854300800838592 (6.82077e-08% change) - linmin: converged after 4 iterations. - 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 109: trace = 6.854300789953402 (8.57017e-08% change) - linmin: converged after 12 iterations. - iteration 110: trace = 6.854300784489385 (7.97166e-08% change) + iteration 103: trace = 6.854300816196325 (4.6921e-08% change) linmin: converged after 3 iterations. - iteration 111: trace = 6.854300782589322 (2.77207e-08% change) + 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 112: trace = 6.854300780944767 (2.3993e-08% change) + iteration 106: trace = 6.85430080083837 (6.82015e-08% change) linmin: converged after 4 iterations. - 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) + iteration 107: trace = 6.854300798695352 (3.12653e-08% change) + linmin: converged after 4 iterations. + iteration 108: trace = 6.854300795829086 (4.1817e-08% change) + large trace change predicted (8.55129e-08%) linmin: converged after 4 iterations. - iteration 121: trace = 6.854300771709916 (2.36346e-09% change) + iteration 109: trace = 6.854300789967759 (8.55131e-08% change) + linmin: converged after 5 iterations. + iteration 110: trace = 6.854300784483071 (8.00182e-08% change) + linmin: converged after 4 iterations. + iteration 111: trace = 6.854300782568909 (2.79264e-08% change) linmin: converged after 3 iterations. - iteration 122: trace = 6.854300771420593 (4.22105e-09% change) - linmin: converged after 2 iterations. - iteration 123: trace = 6.854300771299132 (1.77203e-09% change) + iteration 112: trace = 6.854300780884584 (2.45733e-08% change) linmin: converged after 4 iterations. - iteration 124: trace = 6.854300771230592 (9.99967e-10% change) + iteration 113: trace = 6.854300777946526 (4.28644e-08% 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) + iteration 114: trace = 6.854300776030484 (2.79539e-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) linmin: converged after 3 iterations. - iteration 128: trace = 6.854300771013546 (4.81155e-10% change) + iteration 119: trace = 6.854300772093142 (5.81264e-09% change) + linmin: converged after 8 iterations. + iteration 120: trace = 6.854300771871336 (3.23601e-09% 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) + 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) linmin: converged after 4 iterations. - iteration 129: trace = 6.854300770988935 (3.59052e-10% change) + iteration 125: trace = 6.854300771169864 (8.85444e-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) + 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) linmin: converged after 3 iterations. - iteration 132: trace = 6.854300770959911 (9.65239e-11% change) + iteration 129: trace = 6.854300770988869 (3.59299e-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) 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: 6.209414482116699 -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: 151.73584723472595 +elapsed time for k point: 0.5872416496276855 +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: 12.551326513290405 done mu: 1-5, mean 1.50265, harm. mean 1.12084, 14.5508% > 1, 12.5663% "fill" -Outputting /tmp/meepfLckmx/test_run_te_with_mu_material-0-mu.h5... +Outputting /tmp/meepfwWQZ2/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/meepfLckmx/test_run_te_with_mu_material-0: 151.76s +./tmp/meepfwWQZ2/test_run_te_with_mu_material-0: 12.56s -/tmp/meepfLckmx/test_run_tm-0 +/tmp/meepfwWQZ2/test_run_tm-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -81116,7 +81122,7 @@ 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: 0.005327701568603516 +elapsed time for initialization: 0.0016529560089111328 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... @@ -81252,7 +81258,7 @@ 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: 1.3804473876953125 +elapsed time for k point: 0.16632962226867676 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81303,7 +81309,7 @@ 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: 0.9824793338775635 +elapsed time for k point: 0.0819251537322998 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -81334,7 +81340,7 @@ 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: 0.8544261455535889 +elapsed time for k point: 0.04741811752319336 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81365,7 +81371,7 @@ 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: 0.6342377662658691 +elapsed time for k point: 0.047261714935302734 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81396,7 +81402,7 @@ 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: 0.47646045684814453 +elapsed time for k point: 0.047344207763671875 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81427,7 +81433,7 @@ 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: 0.5182905197143555 +elapsed time for k point: 0.04728984832763672 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81456,7 +81462,7 @@ 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: 0.6271092891693115 +elapsed time for k point: 0.04392123222351074 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81483,7 +81489,7 @@ 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: 0.42521214485168457 +elapsed time for k point: 0.04038572311401367 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81512,7 +81518,7 @@ 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: 0.3046226501464844 +elapsed time for k point: 0.04383516311645508 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81545,7 +81551,7 @@ 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: 0.30689287185668945 +elapsed time for k point: 0.050893306732177734 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81580,7 +81586,7 @@ 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: 0.2643439769744873 +elapsed time for k point: 0.054389238357543945 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81617,7 +81623,7 @@ 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: 0.39516448974609375 +elapsed time for k point: 0.05769491195678711 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -81646,7 +81652,7 @@ 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: 0.5555107593536377 +elapsed time for k point: 0.04379463195800781 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -81675,7 +81681,7 @@ 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: 0.4928474426269531 +elapsed time for k point: 0.043813228607177734 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -81708,7 +81714,7 @@ 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: 0.5451817512512207 +elapsed time for k point: 0.05070662498474121 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -81840,7 +81846,7 @@ 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: 1.0102438926696777 +.elapsed time for k point: 0.16101813316345215 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> @@ -81851,11 +81857,11 @@ 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: 9.782302379608154 +total elapsed time for run: 1.03013014793396 done -/tmp/meepfLckmx/test_run_tm-0: 9.78s +/tmp/meepfwWQZ2/test_run_tm-0: 1.03s -/tmp/meepfLckmx/test_set_eigenvectors-0 +/tmp/meepfwWQZ2/test_set_eigenvectors-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -81898,7 +81904,7 @@ 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: 0.010073423385620117 +elapsed time for initialization: 0.0015645027160644531 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... @@ -82009,7 +82015,7 @@ 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: 0.47536134719848633 +elapsed time for k point: 0.14168310165405273 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -82260,7 +82266,7 @@ 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: 3.282193660736084 +elapsed time for k point: 0.42192912101745605 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82317,7 +82323,7 @@ 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: 0.6891319751739502 +elapsed time for k point: 0.09217619895935059 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82370,7 +82376,7 @@ 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: 0.8177890777587891 +elapsed time for k point: 0.08572697639465332 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82431,7 +82437,7 @@ 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: 0.8267605304718018 +elapsed time for k point: 0.09907293319702148 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82524,7 +82530,7 @@ 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: 0.896040678024292 +elapsed time for k point: 0.1543271541595459 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -82595,7 +82601,7 @@ 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: 0.7162346839904785 +elapsed time for k point: 0.11622834205627441 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82656,7 +82662,7 @@ 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: 0.6572773456573486 +elapsed time for k point: 0.09944343566894531 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82709,7 +82715,7 @@ 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: 0.6557810306549072 +elapsed time for k point: 0.08531808853149414 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82761,7 +82767,7 @@ 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: 0.7286403179168701 +elapsed time for k point: 0.08204078674316406 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82813,7 +82819,7 @@ 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: 0.6227219104766846 +elapsed time for k point: 0.08168458938598633 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82854,7 +82860,7 @@ 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: 0.698631763458252 +elapsed time for k point: 0.06479835510253906 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82901,7 +82907,7 @@ 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: 0.8098757266998291 +elapsed time for k point: 0.07497549057006836 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -82964,7 +82970,7 @@ 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: 1.06373929977417 +elapsed time for k point: 0.10273623466491699 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83037,7 +83043,7 @@ 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: 1.314075231552124 +elapsed time for k point: 0.12003803253173828 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -83232,7 +83238,7 @@ 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: 1.1670455932617188 +elapsed time for k point: 0.2517356872558594 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> @@ -83244,7 +83250,7 @@ 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: 15.43439245223999 +total elapsed time for run: 2.0759716033935547 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -83286,7 +83292,7 @@ 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: 0.0051326751708984375 +elapsed time for initialization: 0.0016491413116455078 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... @@ -83397,7 +83403,7 @@ 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: 0.5959272384643555 +elapsed time for k point: 0.14142966270446777 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -83648,7 +83654,7 @@ 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: 3.0175299644470215 +elapsed time for k point: 0.42166829109191895 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83705,7 +83711,7 @@ 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: 0.7274670600891113 +elapsed time for k point: 0.0923147201538086 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83758,7 +83764,7 @@ 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: 0.7049286365509033 +elapsed time for k point: 0.0856623649597168 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83819,7 +83825,7 @@ 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: 0.7408046722412109 +elapsed time for k point: 0.09919595718383789 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -83912,7 +83918,7 @@ 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: 1.3198184967041016 +elapsed time for k point: 0.15422654151916504 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -83983,7 +83989,7 @@ 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: 0.9294452667236328 +elapsed time for k point: 0.11713814735412598 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84044,7 +84050,7 @@ 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: 0.6949546337127686 +elapsed time for k point: 0.09936881065368652 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84097,7 +84103,7 @@ 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: 0.7317032814025879 +elapsed time for k point: 0.0853886604309082 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84149,7 +84155,7 @@ 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: 0.5256540775299072 +elapsed time for k point: 0.0820016860961914 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84201,7 +84207,7 @@ 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: 0.46805906295776367 +elapsed time for k point: 0.08166670799255371 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84242,7 +84248,7 @@ 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: 0.3636293411254883 +elapsed time for k point: 0.06481599807739258 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84289,7 +84295,7 @@ 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: 0.5025467872619629 +elapsed time for k point: 0.07489895820617676 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84352,7 +84358,7 @@ 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: 0.7227072715759277 +elapsed time for k point: 0.10278749465942383 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -84425,7 +84431,7 @@ 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: 0.9102883338928223 +elapsed time for k point: 0.12006258964538574 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -84620,7 +84626,7 @@ 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: 3.406076669692993 +elapsed time for k point: 0.2505199909210205 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> @@ -84632,7 +84638,7 @@ 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: 16.373822927474976 +total elapsed time for run: 2.0753068923950195 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -84674,7 +84680,7 @@ 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: 0.013440370559692383 +elapsed time for initialization: 0.0016329288482666016 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... @@ -84785,7 +84791,7 @@ 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: 1.4971601963043213 +elapsed time for k point: 0.14110708236694336 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -85036,7 +85042,7 @@ 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: 3.7127275466918945 +elapsed time for k point: 0.4210848808288574 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85093,7 +85099,7 @@ 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: 1.5618395805358887 +elapsed time for k point: 0.09223031997680664 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85146,7 +85152,7 @@ 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: 1.2717556953430176 +elapsed time for k point: 0.08559370040893555 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85207,7 +85213,7 @@ 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: 1.803119421005249 +elapsed time for k point: 0.09911990165710449 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85300,7 +85306,7 @@ 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: 2.408053159713745 +elapsed time for k point: 0.15410876274108887 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -85371,7 +85377,7 @@ 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: 2.2844135761260986 +elapsed time for k point: 0.1161031723022461 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85432,7 +85438,7 @@ 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: 1.4788780212402344 +elapsed time for k point: 0.09916090965270996 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85485,7 +85491,7 @@ 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: 1.214968204498291 +elapsed time for k point: 0.08520865440368652 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85537,7 +85543,7 @@ 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: 1.196063756942749 +elapsed time for k point: 0.08187294006347656 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85589,7 +85595,7 @@ 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: 1.1336355209350586 +elapsed time for k point: 0.08152461051940918 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85630,7 +85636,7 @@ 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: 0.7592084407806396 +elapsed time for k point: 0.06481528282165527 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85677,7 +85683,7 @@ 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: 0.6913633346557617 +elapsed time for k point: 0.07493448257446289 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85740,7 +85746,7 @@ 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: 1.5051319599151611 +elapsed time for k point: 0.10247278213500977 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -85813,7 +85819,7 @@ 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: 1.7482237815856934 +elapsed time for k point: 0.1199345588684082 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -86008,7 +86014,7 @@ 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: 2.9849541187286377 +.elapsed time for k point: 0.2502901554107666 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> @@ -86020,11 +86026,11 @@ 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: 27.26787805557251 +total elapsed time for run: 2.0716779232025146 done -/tmp/meepfLckmx/test_set_eigenvectors-0: 59.10s +/tmp/meepfwWQZ2/test_set_eigenvectors-0: 6.22s -/tmp/meepfLckmx/test_sq_rods-0 +/tmp/meepfwWQZ2/test_sq_rods-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -86067,7 +86073,7 @@ 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: 0.017609834671020508 +elapsed time for initialization: 0.0016052722930908203 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... @@ -86166,7 +86172,7 @@ 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: 1.1833343505859375 +elapsed time for k point: 0.12668490409851074 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -86445,7 +86451,7 @@ 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: 6.385634899139404 +elapsed time for k point: 0.4665992259979248 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86504,7 +86510,7 @@ 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: 2.470071315765381 +elapsed time for k point: 0.09580874443054199 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86553,7 +86559,7 @@ 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: 1.7238142490386963 +elapsed time for k point: 0.07910752296447754 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86612,7 +86618,7 @@ 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: 2.313751459121704 +elapsed time for k point: 0.09581565856933594 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86715,7 +86721,7 @@ 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: 2.441772937774658 +elapsed time for k point: 0.16891837120056152 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -86786,7 +86792,7 @@ 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: 1.8438060283660889 +elapsed time for k point: 0.11630582809448242 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86845,7 +86851,7 @@ 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: 0.9676103591918945 +elapsed time for k point: 0.09579968452453613 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86896,7 +86902,7 @@ 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: 0.5446956157684326 +elapsed time for k point: 0.08226704597473145 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86948,7 +86954,7 @@ 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: 0.6551504135131836 +elapsed time for k point: 0.08210968971252441 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -86998,7 +87004,7 @@ 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: 0.6078360080718994 +elapsed time for k point: 0.07821178436279297 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87039,7 +87045,7 @@ 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: 0.5139162540435791 +elapsed time for k point: 0.06460213661193848 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87084,7 +87090,7 @@ 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: 0.5164525508880615 +elapsed time for k point: 0.07170629501342773 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87141,7 +87147,7 @@ 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: 1.0573279857635498 +elapsed time for k point: 0.0922694206237793 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87216,7 +87222,7 @@ 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: 1.5422863960266113 +elapsed time for k point: 0.12375330924987793 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -87254,159 +87260,159 @@ linmin: converged after 6 iterations. iteration 16: trace = 5.648626313452138 (0.0829615% change) linmin: converged after 5 iterations. - iteration 17: trace = 5.64382136340905 (0.0851002% change) + iteration 17: trace = 5.643821363409049 (0.0851002% change) linmin: converged after 5 iterations. - 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) + iteration 18: trace = 5.638869397659223 (0.0877799% 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) linmin: converged after 4 iterations. - iteration 21: trace = 5.632971468096913 (0.0171019% change) + iteration 21: trace = 5.632971468096789 (0.0171019% change) linmin: converged after 4 iterations. - iteration 22: trace = 5.632161076526172 (0.0143876% change) + iteration 22: trace = 5.63216107652609 (0.0143876% change) linmin: converged after 4 iterations. - iteration 23: trace = 5.631516240217539 (0.0114498% change) + iteration 23: trace = 5.631516240217442 (0.0114498% change) linmin: converged after 4 iterations. - iteration 24: trace = 5.630961940343088 (0.0098433% change) + iteration 24: trace = 5.630961940342996 (0.0098433% change) linmin: converged after 4 iterations. - iteration 25: trace = 5.630499098063129 (0.00821993% change) + iteration 25: trace = 5.630499098063058 (0.00821993% change) linmin: converged after 4 iterations. - iteration 26: trace = 5.63012261962082 (0.00668664% change) + iteration 26: trace = 5.630122619620746 (0.00668664% change) linmin: converged after 3 iterations. - iteration 27: trace = 5.629867621853739 (0.00452927% change) + iteration 27: trace = 5.629867621853688 (0.00452927% change) linmin: converged after 3 iterations. - iteration 28: trace = 5.629720051219762 (0.00262124% change) + iteration 28: trace = 5.629720051219722 (0.00262124% change) linmin: converged after 3 iterations. - iteration 29: trace = 5.629605777063893 (0.00202986% change) + iteration 29: trace = 5.629605777063844 (0.00202986% change) linmin: converged after 3 iterations. - iteration 30: trace = 5.629504361182908 (0.00180149% change) + iteration 30: trace = 5.629504361182864 (0.00180149% change) linmin: converged after 3 iterations. - iteration 31: trace = 5.629394147465852 (0.00195781% change) + iteration 31: trace = 5.629394147465816 (0.00195781% change) linmin: converged after 4 iterations. - iteration 32: trace = 5.629290226406036 (0.00184606% change) + iteration 32: trace = 5.629290226406005 (0.00184606% change) linmin: converged after 4 iterations. - iteration 33: trace = 5.629198024992228 (0.0016379% change) + iteration 33: trace = 5.629198024992199 (0.0016379% change) linmin: converged after 3 iterations. - iteration 34: trace = 5.629133733964292 (0.00114211% change) + iteration 34: trace = 5.629133733964276 (0.00114211% change) linmin: converged after 3 iterations. - iteration 35: trace = 5.629086222971256 (0.000844023% change) + iteration 35: trace = 5.62908622297124 (0.000844023% change) linmin: converged after 3 iterations. - iteration 36: trace = 5.629045867570204 (0.000716911% change) + iteration 36: trace = 5.629045867570187 (0.000716911% change) linmin: converged after 3 iterations. - iteration 37: trace = 5.629010408060275 (0.00062994% change) + iteration 37: trace = 5.629010408060253 (0.00062994% change) linmin: converged after 3 iterations. - iteration 38: trace = 5.62897900457247 (0.000557888% change) + iteration 38: trace = 5.62897900457245 (0.000557888% change) linmin: converged after 3 iterations. - iteration 39: trace = 5.62895246854367 (0.000471419% change) - linmin: converged after 4 iterations. - iteration 40: trace = 5.628932212763319 (0.000359851% change) + 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 = 5.628917703762922 (0.000257758% change) + iteration 41: trace = 5.628917703762905 (0.000257758% change) linmin: converged after 4 iterations. - iteration 42: trace = 5.628904770133662 (0.000229771% change) + iteration 42: trace = 5.628904770133663 (0.000229771% change) linmin: converged after 4 iterations. - iteration 43: trace = 5.628894295239233 (0.000186091% change) + iteration 43: trace = 5.628894295239232 (0.000186091% change) linmin: converged after 4 iterations. - iteration 44: trace = 5.628885548977002 (0.000155382% change) + iteration 44: trace = 5.628885548977001 (0.000155382% change) linmin: converged after 4 iterations. - iteration 45: trace = 5.628880125204436 (9.63561e-05% change) - linmin: converged after 5 iterations. - iteration 46: trace = 5.628876480396275 (6.47519e-05% change) + iteration 45: trace = 5.628880125204432 (9.63561e-05% change) linmin: converged after 4 iterations. - iteration 47: trace = 5.628873855273834 (4.66367e-05% change) + iteration 46: trace = 5.628876480396267 (6.47519e-05% change) linmin: converged after 5 iterations. - iteration 48: trace = 5.628871914588441 (3.44773e-05% change) + iteration 47: trace = 5.628873855273834 (4.66367e-05% change) + linmin: converged after 4 iterations. + iteration 48: trace = 5.628871914588438 (3.44773e-05% change) linmin: converged after 5 iterations. - iteration 49: trace = 5.62887017345587 (3.09322e-05% change) - linmin: converged after 6 iterations. - iteration 50: trace = 5.628868872043183 (2.31203e-05% change) + iteration 49: trace = 5.628870173455866 (3.09322e-05% change) linmin: converged after 5 iterations. - iteration 51: trace = 5.628867792579709 (1.91773e-05% change) + iteration 50: trace = 5.628868872043185 (2.31203e-05% change) linmin: converged after 4 iterations. - 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) + 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) + linmin: converged after 4 iterations. + iteration 54: trace = 5.628866038937664 (7.70062e-06% change) linmin: converged after 5 iterations. - iteration 55: trace = 5.628865733610263 (5.42397e-06% change) + iteration 55: trace = 5.628865733630174 (5.42396e-06% change) linmin: converged after 3 iterations. - iteration 56: trace = 5.628865472822635 (4.63304e-06% change) + iteration 56: trace = 5.628865472838854 (4.63311e-06% change) + linmin: converged after 6 iterations. + iteration 57: trace = 5.628865257055493 (3.83351e-06% change) linmin: converged after 2 iterations. - iteration 57: trace = 5.628865257040933 (3.83348e-06% change) + 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) linmin: converged after 2 iterations. - iteration 58: trace = 5.628865067339544 (3.37015e-06% change) + iteration 63: trace = 5.628864491677724 (1.52689e-06% change) linmin: converged after 3 iterations. - iteration 59: trace = 5.628864923855851 (2.54907e-06% change) + iteration 64: trace = 5.628864423563048 (1.2101e-06% change) linmin: converged after 3 iterations. - iteration 60: trace = 5.628864787380481 (2.42456e-06% change) + iteration 65: trace = 5.628864369043746 (9.68567e-07% change) linmin: converged after 3 iterations. - 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 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) + iteration 66: trace = 5.628864328356191 (7.22838e-07% change) linmin: converged after 4 iterations. - iteration 67: trace = 5.628864294905815 (5.94201e-07% change) - linmin: converged after 2 iterations. - iteration 68: trace = 5.628864268956475 (4.61005e-07% change) + iteration 67: trace = 5.62886429490853 (5.94217e-07% change) linmin: converged after 2 iterations. - iteration 69: trace = 5.628864245242415 (4.21294e-07% change) - resetting CG direction... - linmin: converged after 7 iterations. - iteration 70: trace = 5.628864210815122 (6.11621e-07% change) - linmin: converged after 2 iterations. - iteration 71: trace = 5.628864185803895 (4.44339e-07% change) + iteration 68: trace = 5.628864268958717 (4.61013e-07% change) linmin: converged after 4 iterations. - iteration 72: trace = 5.628864176497 (1.65342e-07% change) + iteration 69: trace = 5.628864245244371 (4.21299e-07% change) + resetting CG direction... linmin: converged after 3 iterations. - iteration 73: trace = 5.628864172329766 (7.40333e-08% change) - linmin: converged after 13 iterations. - iteration 74: trace = 5.628864170611541 (3.05252e-08% change) + iteration 70: trace = 5.628864210816833 (6.11625e-07% change) linmin: converged after 2 iterations. - iteration 75: trace = 5.628864170125547 (8.63397e-09% change) + iteration 71: trace = 5.62886418580456 (4.44357e-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 76: trace = 5.628864169899412 (4.01741e-09% change) - linmin: converged after 10 iterations. - iteration 77: trace = 5.628864169746183 (2.72219e-09% change) + iteration 74: trace = 5.628864170611609 (3.05261e-08% change) linmin: converged after 3 iterations. - iteration 78: trace = 5.62886416956559 (3.20834e-09% change) + iteration 75: trace = 5.628864170125619 (8.63391e-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) linmin: converged after 2 iterations. - 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) + iteration 78: trace = 5.628864169565629 (3.20839e-09% change) linmin: converged after 6 iterations. - iteration 82: trace = 5.628864169056966 (1.04021e-09% change) + 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) linmin: converged after 5 iterations. - iteration 83: trace = 5.628864169025804 (5.53606e-10% change) + iteration 82: trace = 5.628864169056972 (1.04028e-09% change) linmin: converged after 4 iterations. - iteration 84: trace = 5.628864169015136 (1.89522e-10% change) - linmin: converged after 6 iterations. - iteration 85: trace = 5.628864169011921 (5.712e-11% change) + 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) 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: 3.7894339561462402 +elapsed time for k point: 0.23100852966308594 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 0.7808428121911954 at Vector3<0.0, 0.0, 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 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 0.9243716830585584 at Vector3<0.0, 0.0, 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 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: 28.577629327774048 +total elapsed time for run: 2.0733420848846436 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -87448,7 +87454,7 @@ 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: 0.0058863162994384766 +elapsed time for initialization: 0.0016274452209472656 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... @@ -87525,7 +87531,7 @@ 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: 0.5260522365570068 +elapsed time for k point: 0.09637713432312012 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87584,7 +87590,7 @@ 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: 2.054226875305176 +elapsed time for k point: 0.09551215171813965 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87615,7 +87621,7 @@ 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: 1.0344476699829102 +elapsed time for k point: 0.04726552963256836 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87646,7 +87652,7 @@ 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: 0.887347936630249 +elapsed time for k point: 0.047193288803100586 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87677,7 +87683,7 @@ 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: 0.5068392753601074 +elapsed time for k point: 0.047109365463256836 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87710,7 +87716,7 @@ 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: 0.42701292037963867 +elapsed time for k point: 0.050649404525756836 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87737,7 +87743,7 @@ 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: 0.3016190528869629 +elapsed time for k point: 0.04053306579589844 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87766,7 +87772,7 @@ 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: 0.610156774520874 +elapsed time for k point: 0.04375505447387695 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87795,7 +87801,7 @@ 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: 0.9186162948608398 +elapsed time for k point: 0.04374408721923828 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87828,7 +87834,7 @@ 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: 0.6180610656738281 +elapsed time for k point: 0.05075430870056152 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87863,7 +87869,7 @@ 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: 0.5594773292541504 +elapsed time for k point: 0.054284095764160156 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87902,7 +87908,7 @@ 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: 0.6094560623168945 +elapsed time for k point: 0.061243295669555664 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87931,7 +87937,7 @@ 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: 0.5717871189117432 +elapsed time for k point: 0.04390740394592285 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -87960,7 +87966,7 @@ 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: 0.7436878681182861 +elapsed time for k point: 0.04378247261047363 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -87991,7 +87997,7 @@ 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: 0.5949742794036865 +elapsed time for k point: 0.04717707633972168 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -88124,7 +88130,7 @@ 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: 2.414344310760498 +.elapsed time for k point: 0.16075658798217773 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> @@ -88135,11 +88141,11 @@ 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: 13.453704595565796 +total elapsed time for run: 0.9761347770690918 done -/tmp/meepfLckmx/test_sq_rods-0: 42.04s +/tmp/meepfwWQZ2/test_sq_rods-0: 3.05s -/tmp/meepfLckmx/test_strip-0 +/tmp/meepfwWQZ2/test_strip-0 ======================== Initializing eigensolver data Computing 4 bands with 1e-12 tolerance @@ -88181,7 +88187,7 @@ 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: 0.022269487380981445 +elapsed time for initialization: 0.004654884338378906 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... @@ -88270,7 +88276,7 @@ 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: 6.609647750854492 +elapsed time for k point: 0.22277164459228516 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): @@ -88337,7 +88343,7 @@ 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: 5.243328094482422 +elapsed time for k point: 0.16358017921447754 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): @@ -88410,7 +88416,7 @@ 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: 5.040076017379761 +elapsed time for k point: 0.17977690696716309 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): @@ -88473,7 +88479,7 @@ 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: 4.704303979873657 +elapsed time for k point: 0.15287518501281738 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): @@ -88586,7 +88592,7 @@ 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: 7.862126588821411 +elapsed time for k point: 0.2861607074737549 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): @@ -88651,7 +88657,7 @@ 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: 3.6917593479156494 +elapsed time for k point: 0.15809130668640137 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): @@ -88724,7 +88730,7 @@ 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: 3.3486785888671875 +elapsed time for k point: 0.174393892288208 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): @@ -88958,7 +88964,7 @@ 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: 12.640554904937744 +elapsed time for k point: 0.5951113700866699 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): @@ -89009,7 +89015,7 @@ 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: 2.580691337585449 +elapsed time for k point: 0.12103152275085449 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): @@ -89048,7 +89054,7 @@ 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: 1.267115592956543 +elapsed time for k point: 0.0889580249786377 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): @@ -89087,18 +89093,18 @@ 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: 0.9816598892211914 +Felapsed time for k point: 0.08894062042236328 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 1.3510497758201518 at Vector3<3.0, 0.0, 0.0> -total elapsed time for run: 54.01024770736694 +total elapsed time for run: 2.2378175258636475 done -/tmp/meepfLckmx/test_strip-0: 54.04s +/tmp/meepfwWQZ2/test_strip-0: 2.24s -/tmp/meepfLckmx/test_subpixel_averaging-0 +/tmp/meepfwWQZ2/test_subpixel_averaging-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -89141,7 +89147,7 @@ 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: 0.005033016204833984 +elapsed time for initialization: 0.0016355514526367188 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... @@ -89252,7 +89258,7 @@ 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: 1.0621843338012695 +elapsed time for k point: 0.14027929306030273 solve_kpoint (0.1,0,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -89503,7 +89509,7 @@ 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: 6.736830949783325 +elapsed time for k point: 0.4206533432006836 solve_kpoint (0.2,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89560,7 +89566,7 @@ 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: 1.9105751514434814 +elapsed time for k point: 0.09241175651550293 solve_kpoint (0.3,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89613,7 +89619,7 @@ 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: 1.6643292903900146 +elapsed time for k point: 0.08553910255432129 solve_kpoint (0.4,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89674,7 +89680,7 @@ 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: 1.7692630290985107 +elapsed time for k point: 0.09891486167907715 solve_kpoint (0.5,0,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89767,7 +89773,7 @@ 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: 2.644096612930298 +elapsed time for k point: 0.15384697914123535 solve_kpoint (0.5,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -89838,7 +89844,7 @@ 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: 1.8333873748779297 +elapsed time for k point: 0.11603951454162598 solve_kpoint (0.5,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89899,7 +89905,7 @@ 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: 1.5719704627990723 +elapsed time for k point: 0.09915709495544434 solve_kpoint (0.5,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -89952,7 +89958,7 @@ 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: 1.4633710384368896 +elapsed time for k point: 0.08504271507263184 solve_kpoint (0.5,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90004,7 +90010,7 @@ 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: 1.2154316902160645 +elapsed time for k point: 0.08191132545471191 solve_kpoint (0.5,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90056,7 +90062,7 @@ 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: 1.61948823928833 +elapsed time for k point: 0.08144211769104004 solve_kpoint (0.4,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90097,7 +90103,7 @@ 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: 1.0220863819122314 +elapsed time for k point: 0.06464910507202148 solve_kpoint (0.3,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90144,7 +90150,7 @@ 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: 0.8235878944396973 +elapsed time for k point: 0.07491207122802734 solve_kpoint (0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90207,7 +90213,7 @@ 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: 1.0081007480621338 +elapsed time for k point: 0.10385274887084961 solve_kpoint (0.1,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -90280,7 +90286,7 @@ 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: 2.317063808441162 +elapsed time for k point: 0.11998653411865234 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -90475,7 +90481,7 @@ 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: 4.3549158573150635 +elapsed time for k point: 0.24992132186889648 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> @@ -90487,13 +90493,13 @@ 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: 33.044944047927856 +total elapsed time for run: 2.0707852840423584 done epsilon: 1-12, mean 2.38229, harm. mean 1.1448, 14.5508% > 1, 12.5663% "fill" -.Outputting /tmp/meepfLckmx/test_subpixel_averaging-0-epsilon.h5... -/tmp/meepfLckmx/test_subpixel_averaging-0: 33.22s +.Outputting /tmp/meepfwWQZ2/test_subpixel_averaging-0-epsilon.h5... +/tmp/meepfwWQZ2/test_subpixel_averaging-0: 2.08s -/tmp/meepfLckmx/test_symmetry_overlap-0 +/tmp/meepfwWQZ2/test_symmetry_overlap-0 ======================== Initializing eigensolver data Computing 6 bands with 1e-12 tolerance @@ -90521,7 +90527,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.5, 0.5, 0.5> -elapsed time for initialization: 0.7644205093383789 +elapsed time for initialization: 0.05526161193847656 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... @@ -90582,8 +90588,8 @@ 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: 99.58106112480164 -total elapsed time for run: 100.3457441329956 +elapsed time for k point: 2.3033318519592285 +total elapsed time for run: 2.358684778213501 done Initializing eigensolver data Computing 6 bands with 1e-12 tolerance @@ -90610,7 +90616,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 1.3226211071014404 +elapsed time for initialization: 0.05256080627441406 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... @@ -90793,8 +90799,8 @@ 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: 139.13096928596497 -total elapsed time for run: 140.45394086837769 +elapsed time for k point: 5.716960906982422 +total elapsed time for run: 5.769617080688477 done Initializing eigensolver data Computing 6 bands with 1e-12 tolerance @@ -90821,7 +90827,7 @@ Initializing fields to random numbers... 1 k-points Vector3<0.0, 0.0, 0.0> -elapsed time for initialization: 0.45500922203063965 +elapsed time for initialization: 0.05254364013671875 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... @@ -90890,12 +90896,12 @@ 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: 38.87456464767456 -total elapsed time for run: 39.329782247543335 +.elapsed time for k point: 2.067910671234131 +total elapsed time for run: 2.120556592941284 done -/tmp/meepfLckmx/test_symmetry_overlap-0: 292.35s +/tmp/meepfwWQZ2/test_symmetry_overlap-0: 10.76s -/tmp/meepfLckmx/test_tri_holes-0 +/tmp/meepfwWQZ2/test_tri_holes-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -90938,7 +90944,7 @@ 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: 0.039016008377075195 +elapsed time for initialization: 0.002622365951538086 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... @@ -90948,1351 +90954,1351 @@ linmin: converged after 7 iterations. iteration 2: trace = 5.883288708168697 (77.5984% change) linmin: converged after 5 iterations. - iteration 3: trace = 5.044755956652264 (15.3464% change) + iteration 3: trace = 5.044755956652262 (15.3464% change) linmin: converged after 5 iterations. iteration 4: trace = 4.759186801709498 (5.8256% change) linmin: converged after 5 iterations. - iteration 5: trace = 4.648502384223161 (2.35306% change) + iteration 5: trace = 4.648502384223164 (2.35306% change) linmin: converged after 5 iterations. - iteration 6: trace = 4.573735188935817 (1.62145% change) - linmin: converged after 7 iterations. - iteration 7: trace = 4.525096086376154 (1.06913% change) + iteration 6: trace = 4.573735188935823 (1.62145% change) + linmin: converged after 6 iterations. + iteration 7: trace = 4.525096086376153 (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) + iteration 8: trace = 4.490878663187869 (0.75904% change) + linmin: converged after 5 iterations. + iteration 9: trace = 4.47197267315708 (0.421874% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.463100096502802 (0.198601% change) + iteration 10: trace = 4.463100096503293 (0.198601% change) linmin: converged after 5 iterations. - iteration 11: trace = 4.457774835855679 (0.119389% change) + iteration 11: trace = 4.457774835855008 (0.119389% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.455553733636298 (0.0498378% change) + iteration 12: trace = 4.455553733636341 (0.0498378% change) linmin: converged after 4 iterations. - iteration 13: trace = 4.454264949858802 (0.0289295% change) + iteration 13: trace = 4.454264949858748 (0.0289295% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.45362856803677 (0.014288% change) + iteration 14: trace = 4.453628568036779 (0.014288% change) linmin: converged after 4 iterations. iteration 15: trace = 4.453292324411064 (0.00755017% change) linmin: converged after 4 iterations. - iteration 16: trace = 4.453169254637681 (0.00276361% change) - linmin: converged after 4 iterations. - iteration 17: trace = 4.45312419833384 (0.00101179% change) + iteration 16: trace = 4.453169254637669 (0.00276361% change) linmin: converged after 4 iterations. - iteration 18: trace = 4.453097708544562 (0.00059486% change) + iteration 17: trace = 4.453124198333837 (0.00101179% change) linmin: converged after 5 iterations. - iteration 19: trace = 4.453064686036353 (0.000741565% change) + iteration 18: trace = 4.453097708544555 (0.00059486% change) + linmin: converged after 5 iterations. + iteration 19: trace = 4.453064686036334 (0.000741565% change) large trace change predicted (0.00167871%) - linmin: converged after 8 iterations. - iteration 20: trace = 4.452989908418393 (0.00167925% change) + linmin: converged after 5 iterations. + iteration 20: trace = 4.452989908418395 (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 22: trace = 4.452615931161866 (0.00484575% change) + iteration 21: trace = 4.452831698844784 (0.00355295% change) + linmin: converged after 4 iterations. + iteration 22: trace = 4.452615931157512 (0.00484575% change) linmin: converged after 5 iterations. - iteration 23: trace = 4.452445091443117 (0.00383691% change) + iteration 23: trace = 4.452445091453891 (0.00383691% change) linmin: converged after 4 iterations. - iteration 24: trace = 4.452296186459317 (0.0033444% change) + iteration 24: trace = 4.452296186462635 (0.0033444% change) linmin: converged after 5 iterations. - iteration 25: trace = 4.45214480792432 (0.00340007% change) + iteration 25: trace = 4.452144807934248 (0.00340007% change) linmin: converged after 4 iterations. - iteration 26: trace = 4.452028010939461 (0.00262342% change) + iteration 26: trace = 4.452028010938923 (0.00262342% change) linmin: converged after 4 iterations. - iteration 27: trace = 4.451974702506442 (0.0011974% change) + iteration 27: trace = 4.451974702503806 (0.0011974% change) linmin: converged after 4 iterations. - iteration 28: trace = 4.451958340678137 (0.000367519% change) + iteration 28: trace = 4.451958340675585 (0.000367519% change) linmin: converged after 4 iterations. - iteration 29: trace = 4.451953421811336 (0.000110488% change) + iteration 29: trace = 4.451953421809178 (0.000110488% change) linmin: converged after 4 iterations. - iteration 30: trace = 4.451951355109325 (4.64224e-05% change) + iteration 30: trace = 4.451951355107944 (4.64224e-05% change) linmin: converged after 5 iterations. - iteration 31: trace = 4.451950388859546 (2.1704e-05% change) - linmin: converged after 4 iterations. - 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 34: trace = 4.451949638045011 (1.87807e-06% change) - linmin: converged after 4 iterations. - iteration 35: trace = 4.451949603091682 (7.85124e-07% change) + iteration 31: trace = 4.451950388858661 (2.1704e-05% 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) + 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 39: trace = 4.451949570787714 (6.08845e-08% change) + 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) + 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) linmin: converged after 2 iterations. - iteration 40: trace = 4.451949569044144 (3.91642e-08% change) + iteration 39: trace = 4.451949570787226 (6.08843e-08% change) + linmin: converged after 4 iterations. + iteration 40: trace = 4.451949569043665 (3.9164e-08% change) linmin: converged after 4 iterations. - iteration 41: trace = 4.451949566781069 (5.08333e-08% change) + iteration 41: trace = 4.451949566780623 (5.08326e-08% change) linmin: converged after 4 iterations. - iteration 42: trace = 4.451949562368261 (9.91208e-08% change) - large trace change predicted (2.08754e-07%) + iteration 42: trace = 4.451949562367886 (9.91192e-08% change) + large trace change predicted (2.08751e-07%) linmin: converged after 2 iterations. - iteration 43: trace = 4.451949553074643 (2.08754e-07% change) + iteration 43: trace = 4.451949553074408 (2.08751e-07% change) linmin: converged after 4 iterations. - iteration 44: trace = 4.451949540843133 (2.74745e-07% change) + iteration 44: trace = 4.451949540842983 (2.74743e-07% change) linmin: converged after 3 iterations. - iteration 45: trace = 4.451949529999723 (2.43565e-07% change) + iteration 45: trace = 4.451949529999652 (2.43564e-07% change) linmin: converged after 2 iterations. - iteration 46: trace = 4.451949523238113 (1.5188e-07% change) + iteration 46: trace = 4.451949523238097 (1.51879e-07% change) linmin: converged after 3 iterations. - iteration 47: trace = 4.451949519159018 (9.16249e-08% change) + iteration 47: trace = 4.451949519159004 (9.16249e-08% change) linmin: converged after 2 iterations. - iteration 48: trace = 4.451949516240802 (6.55492e-08% change) + 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) linmin: converged after 2 iterations. - iteration 49: trace = 4.451949514432187 (4.06252e-08% change) - linmin: converged after 11 iterations. - iteration 50: trace = 4.45194951368181 (1.6855e-08% change) + iteration 51: trace = 4.451949513453069 (5.13781e-09% change) linmin: converged after 4 iterations. - iteration 51: trace = 4.451949513453068 (5.13803e-09% change) - linmin: converged after 9 iterations. - iteration 52: trace = 4.451949513392954 (1.35028e-09% change) + iteration 52: trace = 4.45194951339295 (1.3504e-09% change) linmin: converged after 3 iterations. - iteration 53: trace = 4.451949513373073 (4.46568e-10% change) + iteration 53: trace = 4.451949513373063 (4.46708e-10% change) + linmin: converged after 4 iterations. + iteration 54: trace = 4.45194951336368 (2.10775e-10% change) linmin: converged after 3 iterations. - 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) + iteration 55: trace = 4.45194951335844 (1.17687e-10% change) + linmin: converged after 3 iterations. + iteration 56: trace = 4.4519495133559 (5.70579e-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: 1.7285122871398926 +elapsed time for k point: 0.15095758438110352 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.475944467108932 (0.531645% change) + iteration 1: trace = 4.475944467088697 (0.531645% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.470049557613261 (0.131789% change) + iteration 2: trace = 4.47004955757308 (0.131789% change) linmin: converged after 3 iterations. - iteration 3: trace = 4.468237947812556 (0.0405359% change) + iteration 3: trace = 4.468237947758968 (0.0405359% change) linmin: converged after 3 iterations. - iteration 4: trace = 4.467329142654912 (0.0203413% change) + iteration 4: trace = 4.46732914258891 (0.0203413% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.466696419469301 (0.0141643% change) + iteration 5: trace = 4.466696419394401 (0.0141643% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.46626734957484 (0.00960644% change) + iteration 6: trace = 4.466267349496484 (0.00960644% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.465882292089019 (0.00862183% change) + iteration 7: trace = 4.465882292011072 (0.00862183% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.465603095642135 (0.00625196% change) + iteration 8: trace = 4.465603095566394 (0.00625196% change) linmin: converged after 3 iterations. - iteration 9: trace = 4.465254970967649 (0.007796% change) + iteration 9: trace = 4.465254970894671 (0.007796% change) large trace change predicted (0.015835%) linmin: converged after 3 iterations. - iteration 10: trace = 4.464548380125286 (0.0158255% change) + iteration 10: trace = 4.464548380057723 (0.0158255% change) large trace change predicted (0.0385932%) linmin: converged after 6 iterations. - 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) + 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) linmin: converged after 4 iterations. - iteration 14: trace = 4.459118661375987 (0.0104415% change) + iteration 14: trace = 4.459118661361837 (0.0104415% change) linmin: converged after 3 iterations. - iteration 15: trace = 4.458964421206439 (0.00345904% change) + iteration 15: trace = 4.458964421196186 (0.00345904% change) linmin: converged after 3 iterations. - iteration 16: trace = 4.458929960321749 (0.000772848% change) + iteration 16: trace = 4.458929960311353 (0.000772848% change) linmin: converged after 3 iterations. - iteration 17: trace = 4.458912092725232 (0.000400716% change) + iteration 17: trace = 4.458912092714899 (0.000400716% change) linmin: converged after 3 iterations. - iteration 18: trace = 4.458904032331692 (0.000180771% change) + iteration 18: trace = 4.458904032321756 (0.000180771% change) linmin: converged after 3 iterations. - iteration 19: trace = 4.458899161072777 (0.000109248% change) - linmin: converged after 4 iterations. - iteration 20: trace = 4.45889701734218 (4.80776e-05% change) - linmin: converged after 6 iterations. - iteration 21: trace = 4.458895960746618 (2.36963e-05% change) + iteration 19: trace = 4.458899161063318 (0.000109248% change) linmin: converged after 4 iterations. - iteration 22: trace = 4.458895419244479 (1.21443e-05% change) + iteration 20: trace = 4.458897017333146 (4.80776e-05% change) linmin: converged after 5 iterations. - iteration 23: trace = 4.45889508627689 (7.46749e-06% change) + iteration 21: trace = 4.458895960737981 (2.36963e-05% change) linmin: converged after 6 iterations. - iteration 24: trace = 4.458894672869514 (9.27152e-06% change) - linmin: converged after 5 iterations. - iteration 25: trace = 4.458893966779284 (1.58355e-05% change) + iteration 22: trace = 4.458895419236236 (1.21443e-05% change) linmin: converged after 6 iterations. - iteration 26: trace = 4.458892812033712 (2.58976e-05% change) + iteration 23: trace = 4.458895086269089 (7.46748e-06% change) + linmin: converged after 5 iterations. + iteration 24: trace = 4.458894672862503 (9.2715e-06% change) linmin: converged after 6 iterations. - iteration 27: trace = 4.458891509286135 (2.92168e-05% change) + iteration 25: trace = 4.458893966773802 (1.58355e-05% change) linmin: converged after 5 iterations. - iteration 28: trace = 4.458890473613544 (2.32271e-05% change) + iteration 26: trace = 4.458892812030476 (2.58975e-05% change) linmin: converged after 5 iterations. - iteration 29: trace = 4.458889874545141 (1.34354e-05% change) + iteration 27: trace = 4.458891509284777 (2.92168e-05% change) + linmin: converged after 5 iterations. + iteration 28: trace = 4.458890473613134 (2.32271e-05% change) linmin: converged after 6 iterations. - iteration 30: trace = 4.458889622685401 (5.64849e-06% change) + iteration 29: trace = 4.458889874545046 (1.34354e-05% change) + linmin: converged after 4 iterations. + iteration 30: trace = 4.458889622685373 (5.64848e-06% change) linmin: converged after 2 iterations. - iteration 31: trace = 4.458889526435814 (2.1586e-06% change) - linmin: converged after 16 iterations. - iteration 32: trace = 4.458889488492766 (8.50953e-07% change) + iteration 31: trace = 4.458889526435792 (2.1586e-06% change) linmin: converged after 3 iterations. - iteration 33: trace = 4.458889473720185 (3.31306e-07% change) - linmin: converged after 22 iterations. - iteration 34: trace = 4.458889468163909 (1.24611e-07% change) + iteration 32: trace = 4.458889488492753 (8.50953e-07% change) linmin: converged after 4 iterations. - 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 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 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) + 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 42: trace = 4.458889463451237 (8.57182e-09% change) - linmin: converged after 4 iterations. - iteration 43: trace = 4.458889462992349 (1.02916e-08% change) - linmin: converged after 10 iterations. - iteration 44: trace = 4.458889462497355 (1.11013e-08% change) + iteration 40: trace = 4.458889464100627 (4.03072e-09% 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 47: trace = 4.458889461821263 (2.50477e-09% change) - linmin: converged after 15 iterations. - iteration 48: trace = 4.458889461773397 (1.07349e-09% change) + iteration 41: trace = 4.458889463833423 (5.99261e-09% change) linmin: converged after 4 iterations. - iteration 49: trace = 4.458889461754989 (4.12847e-10% change) + iteration 42: trace = 4.458889463451229 (8.57152e-09% change) + linmin: converged after 2 iterations. + iteration 43: trace = 4.458889462992351 (1.02913e-08% change) linmin: converged after 3 iterations. - iteration 50: trace = 4.458889461749082 (1.32483e-10% change) + 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) linmin: converged after 4 iterations. - iteration 51: trace = 4.458889461747205 (4.20894e-11% change) + iteration 49: trace = 4.458889461754984 (4.13106e-10% change) + linmin: converged after 3 iterations. + iteration 50: trace = 4.458889461749089 (1.32204e-10% change) + linmin: converged after 3 iterations. + iteration 51: trace = 4.458889461747202 (4.23085e-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: 1.0101826190948486 +elapsed time for k point: 0.1774606704711914 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.492158134810435 (0.545791% change) + iteration 1: trace = 4.492158134806156 (0.545791% change) linmin: converged after 5 iterations. - iteration 2: trace = 4.485756356469138 (0.142612% change) + iteration 2: trace = 4.485756356465116 (0.142612% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.483597723197324 (0.0481335% change) + iteration 3: trace = 4.483597723193555 (0.0481335% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.482688838961172 (0.0202734% change) + iteration 4: trace = 4.482688838957766 (0.0202734% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.482289052226116 (0.00891886% change) + iteration 5: trace = 4.482289052223098 (0.00891886% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.482111886541759 (0.00395265% change) + iteration 6: trace = 4.482111886539142 (0.00395265% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.481989042620977 (0.0027408% change) + iteration 7: trace = 4.481989042618848 (0.0027408% change) linmin: converged after 5 iterations. - iteration 8: trace = 4.481900761944479 (0.0019697% change) + iteration 8: trace = 4.481900761942839 (0.0019697% change) linmin: converged after 4 iterations. - 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) + iteration 9: trace = 4.481819566982582 (0.00181164% change) + linmin: converged after 7 iterations. + iteration 10: trace = 4.481727172834765 (0.00206155% change) + linmin: converged after 4 iterations. + iteration 11: trace = 4.481640274020339 (0.00193898% change) linmin: converged after 5 iterations. - iteration 12: trace = 4.481586984826245 (0.00118906% change) + iteration 12: trace = 4.481586984826237 (0.00118906% change) linmin: converged after 4 iterations. - iteration 13: trace = 4.481566235482783 (0.000462992% change) + iteration 13: trace = 4.481566235482778 (0.000462992% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.481558614049639 (0.000170062% change) + iteration 14: trace = 4.481558614049644 (0.000170062% change) linmin: converged after 4 iterations. - iteration 15: trace = 4.481555960259469 (5.92158e-05% change) + iteration 15: trace = 4.481555960259473 (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 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 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 = 4.481554639614042 (1.62492e-09% change) + 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 26: trace = 4.481554639589966 (5.37221e-10% change) + 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) linmin: converged after 4 iterations. - iteration 27: trace = 4.4815546395829 (1.57656e-10% change) + 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) + 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) linmin: converged after 3 iterations. - iteration 28: trace = 4.481554639580312 (5.77512e-11% change) + iteration 28: trace = 4.481554639580309 (5.77116e-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: 0.5422935485839844 +elapsed time for k point: 0.09838700294494629 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.543019728981382 (0.515577% change) + iteration 1: trace = 4.543019728981141 (0.515577% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.537380948824323 (0.124197% change) + iteration 2: trace = 4.537380948824073 (0.124197% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.535410322887141 (0.0434403% change) + iteration 3: trace = 4.535410322886904 (0.0434403% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.534688093374426 (0.0159255% change) + iteration 4: trace = 4.534688093374218 (0.0159255% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.534407372581668 (0.00619071% change) + iteration 5: trace = 4.534407372581488 (0.00619071% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.534314483914038 (0.00204855% change) + iteration 6: trace = 4.534314483913888 (0.00204855% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.534272775349741 (0.000919847% change) + iteration 7: trace = 4.534272775349621 (0.000919847% change) + linmin: converged after 5 iterations. + iteration 8: trace = 4.53425640839052 (0.000360962% change) linmin: converged after 5 iterations. - iteration 8: trace = 4.534256408390616 (0.000360962% change) + iteration 9: trace = 4.534250296428466 (0.000134795% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.534250296428544 (0.000134795% change) + iteration 10: trace = 4.534247094429852 (7.06181e-05% change) linmin: converged after 5 iterations. - iteration 10: trace = 4.534247094429912 (7.06181e-05% change) - linmin: converged after 6 iterations. - iteration 11: trace = 4.534244850399139 (4.94907e-05% change) + iteration 11: trace = 4.534244850399098 (4.94907e-05% change) linmin: converged after 5 iterations. - iteration 12: trace = 4.534242751424729 (4.62916e-05% change) + iteration 12: trace = 4.534242751424718 (4.62916e-05% change) linmin: converged after 3 iterations. - iteration 13: trace = 4.534241209054217 (3.40161e-05% change) - linmin: converged after 5 iterations. - iteration 14: trace = 4.534240295109208 (2.01565e-05% change) + iteration 13: trace = 4.534241209054214 (3.40161e-05% change) + linmin: converged after 6 iterations. + iteration 14: trace = 4.534240295109202 (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 17: trace = 4.534239494917928 (3.63315e-06% change) - linmin: converged after 3 iterations. - 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) + iteration 15: trace = 4.534239883207022 (9.08426e-06% change) linmin: converged after 4 iterations. - iteration 21: trace = 4.534239368024672 (5.16024e-08% change) + iteration 16: trace = 4.534239659653624 (4.93034e-06% change) linmin: converged after 4 iterations. + iteration 17: trace = 4.534239494917881 (3.63315e-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) + 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 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) + 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) + linmin: converged after 4 iterations. + iteration 26: trace = 4.53423936726149 (1.31516e-10% change) + linmin: converged after 4 iterations. + iteration 27: trace = 4.534239367259119 (5.23006e-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: 0.8820846080780029 +elapsed time for k point: 0.095123291015625 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.621404992370209 (0.557147% change) + iteration 1: trace = 4.62140499236056 (0.557147% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.614041347481714 (0.159465% change) + iteration 2: trace = 4.614041347471986 (0.159465% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.610477696476134 (0.0772648% change) + iteration 3: trace = 4.610477696469292 (0.0772648% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.608710813620799 (0.0383306% change) + iteration 4: trace = 4.608710813616125 (0.0383306% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.607863233753939 (0.0183925% change) + iteration 5: trace = 4.60786323375084 (0.0183925% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.607531544209546 (0.0071986% change) + iteration 6: trace = 4.607531544207514 (0.0071986% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.607374227313989 (0.0034144% change) + iteration 7: trace = 4.607374227312677 (0.0034144% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.607318349688435 (0.00121279% change) + iteration 8: trace = 4.607318349687505 (0.00121279% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.607296971210599 (0.000464012% change) + iteration 9: trace = 4.607296971209914 (0.000464012% change) linmin: converged after 5 iterations. - iteration 10: trace = 4.607286359308265 (0.000230328% change) + iteration 10: trace = 4.607286359307773 (0.000230328% change) linmin: converged after 5 iterations. - 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 = 4.607273491056637 (4.24919e-06% change) - linmin: converged after 8 iterations. - iteration 16: trace = 4.607273423326331 (1.47007e-06% change) + iteration 11: trace = 4.607280058156617 (0.000136765% 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 17: trace = 4.607273396454911 (5.83239e-07% change) - linmin: converged after 3 iterations. - iteration 18: trace = 4.607273383999481 (2.70343e-07% change) + iteration 14: trace = 4.607273686828301 (1.41345e-05% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.607273373222249 (2.33918e-07% change) + iteration 15: trace = 4.607273491056451 (4.24919e-06% change) + linmin: converged after 27 iterations. + iteration 16: trace = 4.607273423326224 (1.47007e-06% change) linmin: converged after 2 iterations. - iteration 20: trace = 4.607273363837924 (2.03685e-07% change) + iteration 17: trace = 4.607273396454783 (5.8324e-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) + iteration 18: trace = 4.607273383999416 (2.70341e-07% change) linmin: converged after 2 iterations. - iteration 23: trace = 4.607273351035138 (3.64334e-08% change) - linmin: converged after 4 iterations. - iteration 24: trace = 4.607273350488992 (1.1854e-08% change) + iteration 19: trace = 4.607273373222213 (2.33917e-07% change) linmin: converged after 2 iterations. - iteration 25: trace = 4.607273350318334 (3.7041e-09% change) + iteration 20: trace = 4.607273363837909 (2.03685e-07% change) linmin: converged after 3 iterations. - iteration 26: trace = 4.607273350261742 (1.2283e-09% change) - linmin: converged after 4 iterations. - iteration 27: trace = 4.607273350235109 (5.78082e-10% change) + iteration 21: trace = 4.607273356409589 (1.6123e-07% change) + linmin: converged after 3 iterations. + iteration 22: trace = 4.607273352713706 (8.02185e-08% change) linmin: converged after 2 iterations. - iteration 28: trace = 4.607273350217994 (3.71463e-10% change) + iteration 23: trace = 4.607273351035124 (3.64333e-08% 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) + iteration 24: trace = 4.607273350488977 (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) + 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) + linmin: converged after 2 iterations. + iteration 30: trace = 4.607273350205851 (7.3988e-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: 1.3170335292816162 +elapsed time for k point: 0.1051945686340332 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.692438286161613 (0.712878% change) + iteration 1: trace = 4.692438286199994 (0.712878% change) linmin: converged after 5 iterations. - iteration 2: trace = 4.678587559242676 (0.295607% change) + iteration 2: trace = 4.678587559271376 (0.295607% change) linmin: converged after 5 iterations. - iteration 3: trace = 4.669219826084261 (0.200426% change) + iteration 3: trace = 4.669219826102063 (0.200426% change) linmin: converged after 5 iterations. - iteration 4: trace = 4.662995938248581 (0.133385% change) + iteration 4: trace = 4.662995938258768 (0.133385% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.6593821617716 (0.0775291% change) + iteration 5: trace = 4.659382161777788 (0.0775291% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.657411795582307 (0.0422971% change) + iteration 6: trace = 4.657411795586118 (0.0422971% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.656216146534482 (0.0256753% change) + iteration 7: trace = 4.656216146536611 (0.0256753% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.655574406991427 (0.0137834% change) + iteration 8: trace = 4.655574406992657 (0.0137834% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.655148468919919 (0.00914941% change) + iteration 9: trace = 4.65514846892051 (0.00914941% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.654836684042397 (0.00669786% change) + iteration 10: trace = 4.654836684042657 (0.00669786% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.654665296959227 (0.00368198% change) + iteration 11: trace = 4.65466529695931 (0.00368198% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.654604621969535 (0.00130354% change) + iteration 12: trace = 4.654604621969561 (0.00130354% change) linmin: converged after 4 iterations. - iteration 13: trace = 4.654589608102686 (0.00032256% change) - linmin: converged after 5 iterations. - iteration 14: trace = 4.654585491988867 (8.84313e-05% change) + iteration 13: trace = 4.654589608102693 (0.00032256% change) linmin: converged after 4 iterations. - iteration 15: trace = 4.65458439175692 (2.36376e-05% change) + iteration 14: trace = 4.654585491988872 (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) linmin: converged after 2 iterations. - iteration 16: trace = 4.654584007912184 (8.2466e-06% change) + iteration 18: trace = 4.654583818003333 (1.16222e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 4.654583872099502 (2.91783e-06% change) + iteration 19: trace = 4.654583786952179 (6.67109e-07% change) linmin: converged after 2 iterations. - iteration 18: trace = 4.654583818003206 (1.16222e-06% change) + iteration 20: trace = 4.654583768788808 (3.90225e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.654583786952055 (6.67109e-07% change) - linmin: converged after 6 iterations. - iteration 20: trace = 4.65458376878888 (3.90221e-07% change) + iteration 21: trace = 4.654583758229737 (2.26853e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 4.654583758229818 (2.26853e-07% change) + iteration 22: trace = 4.65458375413065 (8.80656e-08% change) linmin: converged after 2 iterations. - 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 = 4.654583749144853 (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 = 4.65458374816155 (7.36258e-09% change) - linmin: converged after 3 iterations. - iteration 29: trace = 4.654583748037949 (2.65546e-09% change) + iteration 23: trace = 4.654583752195744 (4.15699e-08% change) linmin: converged after 4 iterations. - iteration 30: trace = 4.654583747984038 (1.15825e-09% change) + iteration 24: trace = 4.654583750968559 (2.63651e-08% change) + linmin: converged after 23 iterations. + iteration 25: trace = 4.654583749955047 (2.17745e-08% change) linmin: converged after 4 iterations. - iteration 31: trace = 4.654583747952652 (6.74294e-10% change) + iteration 26: trace = 4.654583749144852 (1.74064e-08% change) + linmin: converged after 13 iterations. + iteration 27: trace = 4.654583748504241 (1.3763e-08% 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) + iteration 28: trace = 4.654583748161549 (7.36245e-09% change) + linmin: converged after 2 iterations. + iteration 29: trace = 4.654583748037946 (2.65552e-09% change) linmin: converged after 3 iterations. - iteration 34: trace = 4.654583747914252 (1.34908e-10% change) + 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) + 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) linmin: converged after 4 iterations. - iteration 35: trace = 4.654583747911475 (5.96688e-11% change) + iteration 35: trace = 4.654583747911477 (5.96497e-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: 1.5250489711761475 +elapsed time for k point: 0.12237954139709473 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.663405538594725 (0.126187% change) + iteration 1: trace = 4.663405538594805 (0.126187% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.661028794315087 (0.0509788% change) + iteration 2: trace = 4.661028794314987 (0.0509788% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.659462455612632 (0.0336106% change) + iteration 3: trace = 4.659462455612483 (0.0336106% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.658444596655599 (0.0218474% change) + iteration 4: trace = 4.658444596655317 (0.0218474% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.658018186979143 (0.0091539% change) + iteration 5: trace = 4.658018186978972 (0.0091539% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.657889867112118 (0.00275485% change) + iteration 6: trace = 4.657889867112027 (0.00275485% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.657833401920476 (0.00121226% change) + iteration 7: trace = 4.657833401920406 (0.00121226% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.657812047553699 (0.000458462% change) + iteration 8: trace = 4.657812047553676 (0.000458462% change) linmin: converged after 5 iterations. iteration 9: trace = 4.657804893687841 (0.000153589% change) linmin: converged after 2 iterations. - iteration 10: trace = 4.657803287529443 (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 15: trace = 4.657802459850049 (4.92096e-07% change) + iteration 10: trace = 4.657803287529449 (3.44832e-05% change) linmin: converged after 6 iterations. - iteration 16: trace = 4.657802440944289 (4.05894e-07% change) + 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 17: trace = 4.657802424135102 (3.60882e-07% change) + iteration 15: trace = 4.657802459850075 (4.92097e-07% change) linmin: converged after 4 iterations. - iteration 18: trace = 4.657802413141312 (2.3603e-07% change) + 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) + linmin: converged after 2 iterations. + iteration 19: trace = 4.657802408226848 (1.05511e-07% change) + linmin: converged after 2 iterations. + iteration 20: trace = 4.657802405927233 (4.93712e-08% change) linmin: converged after 4 iterations. - iteration 19: trace = 4.65780240822683 (1.05511e-07% change) - linmin: converged after 22 iterations. - iteration 20: trace = 4.657802405927216 (4.93712e-08% change) + 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) linmin: converged after 4 iterations. - 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) + iteration 26: trace = 4.657802402867801 (3.69092e-10% change) + linmin: converged after 4 iterations. + iteration 27: trace = 4.657802402862909 (1.0503e-10% change) linmin: converged after 3 iterations. - iteration 28: trace = 4.657802402861527 (2.96898e-11% change) + iteration 28: trace = 4.657802402861526 (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: 0.974881649017334 +elapsed time for k point: 0.09923505783081055 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.672735728063688 (0.129732% change) + iteration 1: trace = 4.672735728067781 (0.129732% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.670213935693525 (0.0539828% change) + iteration 2: trace = 4.670213935696863 (0.0539828% change) + linmin: converged after 6 iterations. + iteration 3: trace = 4.668592631124202 (0.0347219% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.668592631121893 (0.0347219% change) + iteration 4: trace = 4.667637099611687 (0.0204693% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.667637099610609 (0.0204693% change) + iteration 5: trace = 4.667264545138847 (0.00798197% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.667264545138631 (0.00798197% change) + iteration 6: trace = 4.667162918369823 (0.00217746% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.667162918369607 (0.00217746% change) + iteration 7: trace = 4.667121297308879 (0.000891789% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.66712129730869 (0.000891789% change) + 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) linmin: converged after 4 iterations. - 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) + iteration 11: trace = 4.667096867241803 (1.80783e-05% change) linmin: converged after 3 iterations. - iteration 11: trace = 4.667096867241733 (1.80783e-05% change) + iteration 12: trace = 4.667096564921188 (6.4777e-06% change) linmin: converged after 3 iterations. - iteration 12: trace = 4.667096564921129 (6.4777e-06% change) - linmin: converged after 4 iterations. - iteration 13: trace = 4.667096423536293 (3.0294e-06% change) + iteration 13: trace = 4.667096423536345 (3.0294e-06% change) linmin: converged after 2 iterations. - 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) + iteration 14: trace = 4.667096341918459 (1.74879e-06% change) + linmin: converged after 2 iterations. + iteration 15: trace = 4.667096252444997 (1.91711e-06% change) + linmin: converged after 2 iterations. + iteration 16: trace = 4.667096174501559 (1.67006e-06% change) linmin: converged after 2 iterations. - iteration 17: trace = 4.667096128228557 (9.91473e-07% change) + iteration 17: trace = 4.667096128228559 (9.91473e-07% change) linmin: converged after 2 iterations. - iteration 18: trace = 4.667096109588009 (3.99404e-07% change) + iteration 18: trace = 4.667096109588011 (3.99404e-07% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.667096103668014 (1.26845e-07% change) + iteration 19: trace = 4.667096103668016 (1.26845e-07% change) linmin: converged after 4 iterations. - iteration 20: trace = 4.667096101434466 (4.78573e-08% change) + iteration 20: trace = 4.667096101434464 (4.78574e-08% change) linmin: converged after 4 iterations. - 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) + 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) linmin: converged after 3 iterations. - 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) + iteration 24: trace = 4.667096099089912 (4.17487e-09% change) + linmin: converged after 4 iterations. + iteration 25: trace = 4.667096099007758 (1.76028e-09% change) linmin: converged after 6 iterations. - iteration 28: trace = 4.667096098919733 (4.25145e-10% change) - linmin: converged after 9 iterations. - iteration 29: trace = 4.667096098902281 (3.73933e-10% change) + 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 30: trace = 4.667096098892163 (2.16797e-10% change) - linmin: converged after 6 iterations. - iteration 31: trace = 4.667096098888664 (7.49617e-11% change) + iteration 28: trace = 4.667096098919739 (4.25011e-10% change) + linmin: converged after 3 iterations. + iteration 29: trace = 4.667096098902278 (3.74123e-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) 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: 1.2004802227020264 +elapsed time for k point: 0.1087648868560791 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.687244093033342 (0.138258% change) + iteration 1: trace = 4.68724409303374 (0.138258% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.68450112164867 (0.058537% change) - linmin: converged after 10 iterations. - iteration 3: trace = 4.682869930578359 (0.0348271% change) + iteration 2: trace = 4.684501121648906 (0.058537% change) + linmin: converged after 5 iterations. + iteration 3: trace = 4.68286993057846 (0.0348271% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.682034068317738 (0.017851% change) + iteration 4: trace = 4.682034068317714 (0.017851% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.681730640009381 (0.0064809% change) + iteration 5: trace = 4.681730640009308 (0.0064809% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.681655106921975 (0.00161337% change) + iteration 6: trace = 4.681655106921903 (0.00161337% change) linmin: converged after 3 iterations. - iteration 7: trace = 4.681629472566017 (0.000547551% change) + iteration 7: trace = 4.681629472565953 (0.000547551% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.681621443725679 (0.000171497% change) + iteration 8: trace = 4.681621443725628 (0.000171497% change) linmin: converged after 5 iterations. - iteration 9: trace = 4.681618077223716 (7.19089e-05% change) + iteration 9: trace = 4.681618077223676 (7.19089e-05% change) linmin: converged after 2 iterations. - iteration 10: trace = 4.681616737997851 (2.86061e-05% change) + iteration 10: trace = 4.681616737997818 (2.86061e-05% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.681615858546173 (1.87852e-05% change) + iteration 11: trace = 4.681615858546149 (1.87852e-05% change) linmin: converged after 3 iterations. - iteration 12: trace = 4.681615429378753 (9.16708e-06% change) - linmin: converged after 8 iterations. - iteration 13: trace = 4.681615194362259 (5.01999e-06% change) + iteration 12: trace = 4.681615429378741 (9.16708e-06% change) + linmin: converged after 3 iterations. + iteration 13: trace = 4.681615194362249 (5.01999e-06% change) linmin: converged after 2 iterations. - 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) + 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) linmin: converged after 2 iterations. - iteration 17: trace = 4.681614658041394 (1.45652e-06% change) + iteration 17: trace = 4.681614658041417 (1.45653e-06% change) + linmin: converged after 3 iterations. + iteration 18: trace = 4.681614630400924 (5.90405e-07% change) linmin: converged after 10 iterations. - 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) + iteration 19: trace = 4.681614620951711 (2.01837e-07% change) + linmin: converged after 27 iterations. + iteration 20: trace = 4.68161461585685 (1.08827e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 4.681614612123169 (7.97519e-08% change) + iteration 21: trace = 4.681614612123162 (7.97521e-08% change) linmin: converged after 2 iterations. - iteration 22: trace = 4.681614608813798 (7.06887e-08% change) + iteration 22: trace = 4.681614608813802 (7.06884e-08% change) linmin: converged after 2 iterations. - iteration 23: trace = 4.681614606613888 (4.69904e-08% change) + iteration 23: trace = 4.68161460661389 (4.69905e-08% change) linmin: converged after 3 iterations. - iteration 24: trace = 4.681614605684864 (1.98441e-08% change) - linmin: converged after 3 iterations. - 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) + iteration 24: trace = 4.681614605684866 (1.98441e-08% change) linmin: converged after 4 iterations. - iteration 28: trace = 4.681614605000402 (5.25059e-10% change) + iteration 25: trace = 4.68161460528561 (8.52816e-09% change) linmin: converged after 3 iterations. - iteration 29: trace = 4.681614604988976 (2.4407e-10% change) + 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) linmin: converged after 4 iterations. - iteration 30: trace = 4.681614604983469 (1.17624e-10% change) + iteration 29: trace = 4.681614604988978 (2.44051e-10% change) linmin: converged after 5 iterations. - iteration 31: trace = 4.681614604980835 (5.62698e-11% change) + iteration 30: trace = 4.681614604983466 (1.17738e-10% change) + linmin: converged after 6 iterations. + iteration 31: trace = 4.681614604980838 (5.6137e-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: 1.0576932430267334 +elapsed time for k point: 0.10877227783203125 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.70568345023703 (0.150475% change) + iteration 1: trace = 4.705683450233681 (0.150475% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.70269396740059 (0.0635494% change) + iteration 2: trace = 4.702693967398481 (0.0635494% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.701070860686399 (0.0345204% change) + iteration 3: trace = 4.70107086068539 (0.0345204% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.700326710702802 (0.0158306% change) + iteration 4: trace = 4.700326710701948 (0.0158306% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.700066397545958 (0.00553835% change) + iteration 5: trace = 4.700066397544948 (0.00553835% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.699999664101608 (0.00141985% change) + iteration 6: trace = 4.699999664100516 (0.00141985% change) linmin: converged after 3 iterations. - iteration 7: trace = 4.69997861695964 (0.000447813% change) + iteration 7: trace = 4.6999786169586 (0.000447813% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.699972034549861 (0.000140052% change) + iteration 8: trace = 4.699972034548884 (0.000140052% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.699969000631697 (6.45519e-05% change) - linmin: converged after 5 iterations. - iteration 10: trace = 4.699967170930496 (3.89301e-05% change) - linmin: converged after 5 iterations. - iteration 11: trace = 4.699965319407529 (3.93944e-05% change) + iteration 9: trace = 4.69996900063083 (6.45519e-05% change) + linmin: converged after 4 iterations. + iteration 10: trace = 4.699967170929755 (3.89301e-05% change) linmin: converged after 5 iterations. - iteration 12: trace = 4.699964030427122 (2.74253e-05% change) + iteration 11: trace = 4.699965319406983 (3.93944e-05% change) + linmin: converged after 4 iterations. + iteration 12: trace = 4.699964030426728 (2.74253e-05% change) linmin: converged after 2 iterations. - iteration 13: trace = 4.699963193699963 (1.78028e-05% change) + iteration 13: trace = 4.699963193699679 (1.78028e-05% change) linmin: converged after 3 iterations. - iteration 14: trace = 4.699962560785234 (1.34664e-05% change) + iteration 14: trace = 4.69996256078505 (1.34664e-05% change) linmin: converged after 3 iterations. - iteration 15: trace = 4.699961832691105 (1.54915e-05% change) + iteration 15: trace = 4.699961832691017 (1.54915e-05% change) + linmin: converged after 5 iterations. + iteration 16: trace = 4.699961225600784 (1.29169e-05% change) linmin: converged after 3 iterations. - 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 = 4.699960737235767 (3.60318e-06% change) + iteration 17: trace = 4.699960906583672 (6.78765e-06% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.699960644725966 (1.96831e-06% change) + iteration 18: trace = 4.699960737235763 (3.60318e-06% change) + linmin: converged after 5 iterations. + iteration 19: trace = 4.699960644725965 (1.96831e-06% change) linmin: converged after 2 iterations. - iteration 20: trace = 4.699960592889884 (1.1029e-06% change) + 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) linmin: converged after 2 iterations. - iteration 21: trace = 4.699960564066775 (6.13263e-07% change) - linmin: converged after 3 iterations. - iteration 22: trace = 4.699960551853536 (2.59858e-07% change) + iteration 24: trace = 4.699960545971041 (2.69034e-08% change) linmin: converged after 3 iterations. - 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) + iteration 25: trace = 4.699960545396203 (1.22307e-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 = 4.699960544831157 (1.33806e-09% change) - linmin: converged after 5 iterations. - iteration 29: trace = 4.699960544805093 (5.54549e-10% change) + iteration 26: trace = 4.699960545062297 (7.10443e-09% change) linmin: converged after 3 iterations. - iteration 30: trace = 4.699960544792843 (2.60654e-10% change) + iteration 27: trace = 4.699960544894044 (3.5799e-09% change) linmin: converged after 4 iterations. - iteration 31: trace = 4.699960544786452 (1.35968e-10% change) + iteration 28: trace = 4.699960544831159 (1.33799e-09% change) + linmin: converged after 11 iterations. + iteration 29: trace = 4.6999605448051 (5.54455e-10% change) linmin: converged after 3 iterations. - iteration 32: trace = 4.699960544782281 (8.8743e-11% change) + iteration 30: trace = 4.699960544792849 (2.60654e-10% change) + linmin: converged after 2 iterations. + iteration 31: trace = 4.69996054478645 (1.36157e-10% change) + linmin: converged after 4 iterations. + iteration 32: trace = 4.699960544782284 (8.86296e-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: 0.9753601551055908 +elapsed time for k point: 0.11229658126831055 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.726091835507038 (0.165622% change) + iteration 1: trace = 4.726091835507106 (0.165622% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.722802797494285 (0.0696174% change) + iteration 2: trace = 4.722802797494394 (0.0696174% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.721109191088566 (0.0358666% change) + iteration 3: trace = 4.721109191088676 (0.0358666% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.720325201511085 (0.0166074% change) + iteration 4: trace = 4.72032520151121 (0.0166074% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.720028727993002 (0.00628098% change) + iteration 5: trace = 4.72002872799315 (0.00628098% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.719918630348108 (0.00233259% change) + iteration 6: trace = 4.719918630348262 (0.00233259% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.719865321786559 (0.00112944% change) + iteration 7: trace = 4.719865321786709 (0.00112944% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.719831657791466 (0.000713243% change) + iteration 8: trace = 4.719831657791618 (0.000713243% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.71980741335668 (0.000513673% change) + iteration 9: trace = 4.719807413356836 (0.000513673% change) + linmin: converged after 5 iterations. + iteration 10: trace = 4.719790508683381 (0.000358165% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.719790508683225 (0.000358165% change) + iteration 11: trace = 4.719779814606182 (0.00022658% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.719779814606032 (0.00022658% change) - linmin: converged after 5 iterations. - iteration 12: trace = 4.719770348474322 (0.000200563% change) + iteration 12: trace = 4.719770348474473 (0.000200563% change) linmin: converged after 5 iterations. - iteration 13: trace = 4.719756280309134 (0.000298069% change) + iteration 13: trace = 4.719756280309288 (0.000298069% change) large trace change predicted (0.000793235%) - linmin: converged after 5 iterations. - 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) + 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) linmin: converged after 7 iterations. - iteration 17: trace = 4.719446199525518 (0.00196031% change) + iteration 16: trace = 4.719538716018542 (0.00209256% change) linmin: converged after 5 iterations. - iteration 18: trace = 4.719342067174776 (0.00220648% change) + iteration 17: trace = 4.719446199526267 (0.00196031% change) linmin: converged after 4 iterations. - iteration 19: trace = 4.719250145666389 (0.00194778% change) + iteration 18: trace = 4.719342067175936 (0.00220648% change) + linmin: converged after 5 iterations. + iteration 19: trace = 4.719250145666872 (0.00194778% change) linmin: converged after 4 iterations. - iteration 20: trace = 4.719204779903466 (0.000961296% change) + iteration 20: trace = 4.719204779904011 (0.000961296% change) linmin: converged after 3 iterations. - iteration 21: trace = 4.719181996965342 (0.000482772% change) + iteration 21: trace = 4.719181996965549 (0.000482772% change) linmin: converged after 3 iterations. - iteration 22: trace = 4.719173491797492 (0.000180226% change) + iteration 22: trace = 4.719173491797681 (0.000180226% change) linmin: converged after 3 iterations. - iteration 23: trace = 4.719169509310038 (8.43895e-05% change) - linmin: converged after 4 iterations. - iteration 24: trace = 4.719167458937708 (4.34477e-05% change) + iteration 23: trace = 4.719169509310166 (8.43895e-05% change) linmin: converged after 4 iterations. - iteration 25: trace = 4.719165917312441 (3.26673e-05% change) - linmin: converged after 4 iterations. - iteration 26: trace = 4.719165107645221 (1.7157e-05% change) + iteration 24: trace = 4.719167458937846 (4.34477e-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 30: trace = 4.719164750431597 (2.22375e-07% change) + iteration 25: trace = 4.719165917312573 (3.26673e-05% change) linmin: converged after 4 iterations. - iteration 31: trace = 4.719164743983883 (1.36628e-07% change) + iteration 26: trace = 4.719165107645351 (1.7157e-05% change) linmin: converged after 2 iterations. - iteration 32: trace = 4.719164738003482 (1.26726e-07% change) + iteration 27: trace = 4.719164862214882 (5.20072e-06% change) linmin: converged after 2 iterations. - iteration 33: trace = 4.719164732535467 (1.15868e-07% change) - linmin: converged after 3 iterations. - iteration 34: trace = 4.719164729193493 (7.08171e-08% change) + iteration 28: trace = 4.719164785195874 (1.63205e-06% change) linmin: converged after 2 iterations. - iteration 35: trace = 4.719164727749883 (3.05904e-08% change) + iteration 29: trace = 4.71916476092593 (5.14285e-07% change) linmin: converged after 2 iterations. - iteration 36: trace = 4.719164727251705 (1.05565e-08% change) + iteration 30: trace = 4.719164750431715 (2.22374e-07% change) + linmin: converged after 4 iterations. + iteration 31: trace = 4.719164743984006 (1.36628e-07% change) + linmin: converged after 3 iterations. + iteration 32: trace = 4.71916473800363 (1.26725e-07% change) linmin: converged after 2 iterations. - iteration 37: trace = 4.719164726985723 (5.63621e-09% change) + 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) linmin: converged after 2 iterations. - 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 43: trace = 4.719164725066964 (1.66609e-08% change) + iteration 37: trace = 4.71916472698585 (5.63611e-09% change) + linmin: converged after 2 iterations. + iteration 38: trace = 4.719164726837913 (3.13483e-09% 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) + 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) linmin: converged after 5 iterations. - 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) + iteration 42: trace = 4.7191647258533 (9.43089e-09% change) + linmin: converged after 15 iterations. + iteration 43: trace = 4.719164725066989 (1.66621e-08% change) linmin: converged after 4 iterations. - iteration 51: trace = 4.719164720241513 (8.56265e-10% change) + iteration 44: trace = 4.719164723722607 (2.84877e-08% change) + linmin: converged after 19 iterations. + iteration 45: trace = 4.719164722419896 (2.76047e-08% 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 = 4.719164720218769 (1.40477e-10% change) + iteration 53: trace = 4.719164720218772 (1.4044e-10% change) linmin: converged after 3 iterations. - iteration 54: trace = 4.71916472021603 (5.80429e-11% change) + iteration 54: trace = 4.719164720216029 (5.81182e-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: 1.6927616596221924 +elapsed time for k point: 0.18790841102600098 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.692944379891523 (0.970793% change) + iteration 1: trace = 4.692944380121553 (0.970793% change) linmin: converged after 5 iterations. - iteration 2: trace = 4.672476472561108 (0.437095% change) + iteration 2: trace = 4.672476472685538 (0.437095% change) linmin: converged after 5 iterations. - iteration 3: trace = 4.661345041477657 (0.238518% change) + iteration 3: trace = 4.661345041534262 (0.238518% change) linmin: converged after 5 iterations. - iteration 4: trace = 4.656898551843586 (0.0954362% change) + iteration 4: trace = 4.656898551867178 (0.0954362% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.655008764237149 (0.0405886% change) + iteration 5: trace = 4.655008764246738 (0.0405886% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.654399336080442 (0.0130927% change) + iteration 6: trace = 4.654399336084339 (0.0130927% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.654116590781353 (0.00607498% change) + iteration 7: trace = 4.654116590782666 (0.00607498% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.654018455428288 (0.00210859% change) + iteration 8: trace = 4.654018455428814 (0.00210859% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.653979714231328 (0.000832428% change) + iteration 9: trace = 4.653979714231529 (0.000832428% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.653965914128123 (0.000296523% change) + iteration 10: trace = 4.653965914128197 (0.000296523% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.653960270293195 (0.000121269% change) + iteration 11: trace = 4.653960270293227 (0.000121269% change) linmin: converged after 4 iterations. - iteration 12: trace = 4.653958279342811 (4.27797e-05% change) + iteration 12: trace = 4.653958279342827 (4.27797e-05% change) linmin: converged after 5 iterations. - iteration 13: trace = 4.653957534859742 (1.59968e-05% change) - linmin: converged after 2 iterations. - iteration 14: trace = 4.653957210162043 (6.97681e-06% change) - linmin: converged after 2 iterations. - iteration 15: trace = 4.653957025852098 (3.96028e-06% change) + iteration 13: trace = 4.65395753485975 (1.59968e-05% change) + linmin: converged after 18 iterations. + iteration 14: trace = 4.653957210162049 (6.97681e-06% change) linmin: converged after 2 iterations. - iteration 16: trace = 4.653956928560724 (2.09051e-06% change) + iteration 15: trace = 4.653957025852145 (3.96028e-06% change) + linmin: converged after 5 iterations. + iteration 16: trace = 4.653956928560638 (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) + 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) linmin: converged after 2 iterations. - iteration 21: trace = 4.653956806517484 (7.34338e-08% change) + iteration 21: trace = 4.653956806517475 (7.34337e-08% change) + linmin: converged after 3 iterations. + iteration 22: trace = 4.653956805199018 (2.83298e-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) + iteration 23: trace = 4.653956804663047 (1.15164e-08% change) linmin: converged after 15 iterations. - iteration 25: trace = 4.653956804189203 (3.8414e-09% change) + iteration 24: trace = 4.653956804367977 (6.34021e-09% change) linmin: converged after 3 iterations. - iteration 26: trace = 4.653956804095573 (2.01184e-09% change) + 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) linmin: converged after 4 iterations. - iteration 27: trace = 4.653956804061928 (7.22935e-10% change) + iteration 28: trace = 4.653956804052049 (2.12256e-10% change) linmin: converged after 4 iterations. - iteration 28: trace = 4.653956804052052 (2.12218e-10% change) - linmin: converged after 16 iterations. - iteration 29: trace = 4.653956804049414 (5.66806e-11% change) + iteration 29: trace = 4.653956804049409 (5.67188e-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: 0.8100650310516357 +elapsed time for k point: 0.10213780403137207 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.588920978579226 (0.874534% change) - linmin: converged after 4 iterations. - iteration 2: trace = 4.575249860620828 (0.29836% change) + iteration 1: trace = 4.588920978573792 (0.874534% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.569227615780713 (0.131713% change) + iteration 2: trace = 4.57524986061685 (0.29836% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.567129923727054 (0.0459197% change) + iteration 3: trace = 4.569227615778968 (0.131713% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.566231478753193 (0.0196739% change) + iteration 4: trace = 4.567129923726264 (0.0459197% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.565933792276808 (0.00651952% change) + iteration 5: trace = 4.566231478753043 (0.0196739% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.5658031334063 (0.00286164% change) + iteration 6: trace = 4.565933792276756 (0.00651952% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.565757220078056 (0.0010056% change) + iteration 7: trace = 4.565803133406289 (0.00286164% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.565743625954828 (0.000297741% change) + iteration 8: trace = 4.565757220078057 (0.0010056% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.565739612896301 (8.7895e-05% change) + iteration 9: trace = 4.565743625954827 (0.000297741% change) linmin: converged after 4 iterations. - iteration 11: trace = 4.565738200055287 (3.09444e-05% change) + iteration 10: trace = 4.565739612896303 (8.7895e-05% change) linmin: converged after 5 iterations. - iteration 12: trace = 4.565737746810891 (9.92708e-06% change) - linmin: converged after 4 iterations. - iteration 13: trace = 4.565737597483526 (3.27061e-06% change) - linmin: converged after 4 iterations. - iteration 14: trace = 4.565737552537143 (9.84428e-07% change) + iteration 11: trace = 4.565738200055284 (3.09444e-05% change) linmin: converged after 4 iterations. - iteration 15: trace = 4.565737539290493 (2.90132e-07% change) - linmin: converged after 4 iterations. - iteration 16: trace = 4.565737535646703 (7.98072e-08% change) + 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 17: trace = 4.565737534603482 (2.28489e-08% change) + iteration 15: trace = 4.565737539290476 (2.90132e-07% 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 (6.31682e-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) + 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) linmin: converged after 4 iterations. - iteration 21: trace = 4.565737534100022 (9.61898e-10% change) + iteration 21: trace = 4.565737534100022 (9.61782e-10% change) linmin: converged after 4 iterations. - 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) + iteration 22: trace = 4.565737534070944 (6.36876e-10% change) + linmin: converged after 9 iterations. + iteration 23: trace = 4.565737534052837 (3.96591e-10% change) linmin: converged after 3 iterations. - iteration 25: trace = 4.56573753403582 (1.34013e-10% change) + iteration 24: trace = 4.565737534041937 (2.38729e-10% change) + linmin: converged after 4 iterations. + iteration 25: trace = 4.565737534035818 (1.34032e-10% change) linmin: converged after 2 iterations. - iteration 26: trace = 4.565737534032807 (6.60044e-11% change) + iteration 26: trace = 4.565737534032805 (6.5985e-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: 0.893606424331665 +elapsed time for k point: 0.09165811538696289 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.508620212892166 (0.753199% change) + iteration 1: trace = 4.508620212892414 (0.753199% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.499716957737281 (0.197667% change) + iteration 2: trace = 4.499716957737204 (0.197667% change) linmin: converged after 3 iterations. - iteration 3: trace = 4.49666086179896 (0.0679406% change) - linmin: converged after 4 iterations. - iteration 4: trace = 4.49574651623554 (0.0203359% change) + iteration 3: trace = 4.49666086179891 (0.0679406% change) linmin: converged after 4 iterations. - iteration 5: trace = 4.495430397031109 (0.00703176% change) + iteration 4: trace = 4.495746516235467 (0.0203359% change) linmin: converged after 4 iterations. - iteration 6: trace = 4.495345271640709 (0.00189362% change) + iteration 5: trace = 4.495430397031072 (0.00703176% change) linmin: converged after 4 iterations. - iteration 7: trace = 4.495315544672334 (0.000661286% change) + iteration 6: trace = 4.495345271640691 (0.00189362% 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) + 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) linmin: converged after 3 iterations. iteration 10: trace = 4.495299803160996 (1.69289e-05% change) linmin: converged after 2 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 15: trace = 4.49529958214405 (1.8238e-08% change) + iteration 11: trace = 4.495299629871558 (3.8549e-06% change) linmin: converged after 13 iterations. - iteration 16: trace = 4.495299581549299 (1.32305e-08% change) + iteration 12: trace = 4.495299593694353 (8.04778e-07% change) + linmin: converged after 7 iterations. + iteration 13: trace = 4.495299585129779 (1.90523e-07% change) linmin: converged after 4 iterations. - iteration 17: trace = 4.495299580823787 (1.61393e-08% change) + iteration 14: trace = 4.495299582963899 (4.8181e-08% change) + linmin: converged after 3 iterations. + iteration 15: trace = 4.495299582144044 (1.8238e-08% change) linmin: converged after 4 iterations. - iteration 18: trace = 4.495299579922 (2.00607e-08% change) + iteration 16: trace = 4.495299581549301 (1.32303e-08% change) + linmin: converged after 5 iterations. + iteration 17: trace = 4.495299580823794 (1.61393e-08% change) linmin: converged after 3 iterations. - iteration 19: trace = 4.495299579325446 (1.32706e-08% change) + iteration 18: trace = 4.495299579922002 (2.00608e-08% change) linmin: converged after 4 iterations. - iteration 20: trace = 4.495299579065505 (5.7825e-09% change) + iteration 19: trace = 4.495299579325446 (1.32707e-08% change) linmin: converged after 4 iterations. - 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) + iteration 20: trace = 4.4952995790655 (5.78263e-09% change) linmin: converged after 3 iterations. - iteration 24: trace = 4.495299578886664 (1.61738e-10% change) - linmin: converged after 4 iterations. - iteration 25: trace = 4.495299578884341 (5.16868e-11% change) + iteration 21: trace = 4.495299578960947 (2.32583e-09% change) + linmin: converged after 2 iterations. + iteration 22: trace = 4.49529957891384 (1.04792e-09% 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) 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: 0.7742452621459961 +elapsed time for k point: 0.08813905715942383 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. - iteration 1: trace = 4.473866004790167 (0.70844% change) + iteration 1: trace = 4.473866004791003 (0.70844% change) linmin: converged after 4 iterations. - iteration 2: trace = 4.466337931879858 (0.168409% change) + iteration 2: trace = 4.466337931880181 (0.168409% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.464014970093421 (0.052024% change) + iteration 3: trace = 4.464014970093519 (0.052024% change) linmin: converged after 3 iterations. - iteration 4: trace = 4.463224313439671 (0.0177134% change) + iteration 4: trace = 4.463224313439734 (0.0177134% change) linmin: converged after 3 iterations. - iteration 5: trace = 4.462870601137229 (0.00792535% change) + iteration 5: trace = 4.462870601137276 (0.00792535% change) linmin: converged after 3 iterations. - iteration 6: trace = 4.462724153332439 (0.00328152% change) + iteration 6: trace = 4.462724153332465 (0.00328152% change) linmin: converged after 3 iterations. - iteration 7: trace = 4.462635338597384 (0.00199017% change) + iteration 7: trace = 4.462635338597407 (0.00199017% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.462589776727746 (0.00102097% change) - linmin: converged after 5 iterations. - iteration 9: trace = 4.46257610200297 (0.000306431% change) - linmin: converged after 5 iterations. - iteration 10: trace = 4.462571864667398 (9.49527e-05% change) + iteration 8: trace = 4.46258977672776 (0.00102097% change) + linmin: converged after 4 iterations. + iteration 9: trace = 4.462576102002984 (0.000306431% change) linmin: converged after 5 iterations. - iteration 11: trace = 4.462570546979986 (2.95275e-05% change) + iteration 10: trace = 4.462571864667401 (9.49527e-05% change) + linmin: converged after 6 iterations. + iteration 11: trace = 4.462570546979999 (2.95275e-05% change) linmin: converged after 3 iterations. - iteration 12: trace = 4.462570139814225 (9.12402e-06% change) + iteration 12: trace = 4.462570139814236 (9.12402e-06% change) linmin: converged after 2 iterations. - iteration 13: trace = 4.46257001088653 (2.88909e-06% change) - linmin: converged after 9 iterations. - iteration 14: trace = 4.462569981202175 (6.65185e-07% change) + iteration 13: trace = 4.462570010886536 (2.88909e-06% change) + linmin: converged after 3 iterations. + iteration 14: trace = 4.462569981202181 (6.65185e-07% change) linmin: converged after 4 iterations. - iteration 15: trace = 4.46256997059049 (2.37793e-07% change) + iteration 15: trace = 4.462569970590494 (2.37793e-07% change) linmin: converged after 4 iterations. - 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) + 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) large trace change predicted (1.59484e-07%) - linmin: converged after 4 iterations. - iteration 19: trace = 4.462569953904013 (1.59483e-07% change) + linmin: converged after 6 iterations. + iteration 19: trace = 4.462569953904014 (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) + 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 23: trace = 4.462569924053907 (8.68111e-08% change) + iteration 22: trace = 4.462569927927922 (1.49725e-07% change) linmin: converged after 4 iterations. - iteration 24: trace = 4.462569921863489 (4.90842e-08% change) + iteration 23: trace = 4.462569924053909 (8.68113e-08% change) linmin: converged after 4 iterations. - iteration 25: trace = 4.462569921105944 (1.69755e-08% change) - linmin: converged after 17 iterations. - 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) + iteration 24: trace = 4.462569921863484 (4.90844e-08% change) linmin: converged after 6 iterations. - iteration 31: trace = 4.462569920661402 (8.6856e-11% change) + 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) + 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) + linmin: converged after 17 iterations. + iteration 31: trace = 4.4625699206614 (8.69157e-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: 0.9717521667480469 +elapsed time for k point: 0.10863852500915527 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. - iteration 1: trace = 4.478658555603234 (0.729587% change) + iteration 1: trace = 4.47865855560369 (0.729587% change) linmin: converged after 5 iterations. - iteration 2: trace = 4.469039616061645 (0.215004% change) + iteration 2: trace = 4.469039616061894 (0.215004% change) linmin: converged after 4 iterations. - iteration 3: trace = 4.465022814409098 (0.0899211% change) + iteration 3: trace = 4.465022814409071 (0.0899211% change) linmin: converged after 4 iterations. - iteration 4: trace = 4.46209968314416 (0.0654888% change) + iteration 4: trace = 4.462099683144033 (0.0654888% change) linmin: converged after 5 iterations. - iteration 5: trace = 4.46004739838343 (0.0460043% change) - linmin: converged after 4 iterations. - iteration 6: trace = 4.459144908738708 (0.020237% change) - linmin: converged after 4 iterations. - iteration 7: trace = 4.458741257123237 (0.00905263% change) + iteration 5: trace = 4.460047398383344 (0.0460043% change) linmin: converged after 4 iterations. - iteration 8: trace = 4.458626601085457 (0.00257152% change) + iteration 6: trace = 4.459144908738621 (0.020237% change) linmin: converged after 4 iterations. - iteration 9: trace = 4.45859630990237 (0.000679386% change) + iteration 7: trace = 4.458741257123136 (0.00905263% change) linmin: converged after 4 iterations. - iteration 10: trace = 4.458587755438534 (0.000191865% change) + iteration 8: trace = 4.458626601085369 (0.00257152% change) linmin: converged after 5 iterations. - iteration 11: trace = 4.458585207924873 (5.71372e-05% change) - linmin: converged after 2 iterations. - iteration 12: trace = 4.458584490013369 (1.61018e-05% change) - linmin: converged after 20 iterations. - iteration 13: trace = 4.458584277334642 (4.7701e-06% change) + iteration 9: trace = 4.458596309902293 (0.000679386% change) + linmin: converged after 5 iterations. + iteration 10: trace = 4.458587755438463 (0.000191865% change) linmin: converged after 4 iterations. - iteration 14: trace = 4.458584200805816 (1.71644e-06% change) - linmin: converged after 7 iterations. - iteration 15: trace = 4.458584152120324 (1.09195e-06% change) + iteration 11: trace = 4.458585207924791 (5.71372e-05% change) linmin: converged after 2 iterations. - iteration 16: trace = 4.45858413346214 (4.18478e-07% change) - linmin: converged after 2 iterations. - iteration 17: trace = 4.458584124789168 (1.94523e-07% change) + iteration 12: trace = 4.458584490013294 (1.61018e-05% change) + linmin: converged after 3 iterations. + iteration 13: trace = 4.458584277334562 (4.7701e-06% change) linmin: converged after 4 iterations. - iteration 18: trace = 4.45858411809343 (1.50176e-07% change) + iteration 14: trace = 4.458584200805784 (1.71644e-06% change) + linmin: converged after 3 iterations. + iteration 15: trace = 4.458584152120213 (1.09195e-06% change) linmin: converged after 2 iterations. - iteration 19: trace = 4.458584108089051 (2.24385e-07% change) + iteration 16: trace = 4.458584133462059 (4.18477e-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) linmin: converged after 2 iterations. - iteration 20: trace = 4.458584093759836 (3.21385e-07% change) + iteration 19: trace = 4.458584108088935 (2.24385e-07% change) linmin: converged after 2 iterations. - iteration 21: trace = 4.458584070134995 (5.29873e-07% change) + iteration 20: trace = 4.458584093759725 (3.21385e-07% change) + linmin: converged after 6 iterations. + iteration 21: trace = 4.45858407013488 (5.29873e-07% change) large trace change predicted (1.49557e-06%) - linmin: converged after 18 iterations. - iteration 22: trace = 4.458584003453497 (1.49558e-06% change) + linmin: converged after 14 iterations. + iteration 22: trace = 4.458584003453388 (1.49558e-06% change) large trace change predicted (5.07375e-06%) linmin: converged after 3 iterations. - iteration 23: trace = 4.458583777244648 (5.07356e-06% change) + iteration 23: trace = 4.458583777244318 (5.07356e-06% change) near maximum in trace - 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 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 4 iterations. - iteration 28: trace = 4.458453129860116 (3.69423e-05% change) + iteration 26: trace = 4.458456431314518 (3.72727e-05% change) linmin: converged after 7 iterations. - iteration 29: trace = 4.458451488445268 (3.68158e-05% change) + iteration 27: trace = 4.458454776753626 (3.71106e-05% change) linmin: converged after 4 iterations. - iteration 30: trace = 4.458449849656692 (3.67569e-05% change) + iteration 28: trace = 4.45845312970436 (3.69422e-05% change) linmin: converged after 5 iterations. - 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 = 4.458444912795196 (3.70707e-05% change) - linmin: converged after 6 iterations. - iteration 34: trace = 4.458443247983713 (3.73406e-05% change) + 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 35: trace = 4.458441567658865 (3.76886e-05% change) - linmin: converged after 6 iterations. - iteration 36: trace = 4.458439868528528 (3.81104e-05% change) + iteration 31: trace = 4.458448209807987 (3.67775e-05% change) + linmin: converged after 5 iterations. + iteration 32: trace = 4.458446565441435 (3.6882e-05% change) linmin: converged after 6 iterations. - 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 = 4.458434628472027 (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) + iteration 33: trace = 4.458444912674558 (3.70705e-05% change) + linmin: converged after 5 iterations. + iteration 34: trace = 4.458443247872638 (3.73404e-05% change) linmin: converged after 10 iterations. - iteration 43: trace = 4.458427217142107 (4.27125e-05% change) + 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) linmin: converged after 6 iterations. - iteration 44: trace = 4.458425276228057 (4.35336e-05% change) + iteration 38: trace = 4.458436401632463 (3.9157e-05% change) + linmin: converged after 8 iterations. + iteration 39: trace = 4.458434628420673 (3.97721e-05% change) linmin: converged after 6 iterations. - iteration 45: trace = 4.458423297905146 (4.43727e-05% change) + iteration 40: trace = 4.458432825371669 (4.04413e-05% change) linmin: converged after 5 iterations. - iteration 46: trace = 4.458421281761492 (4.5221e-05% change) + iteration 41: trace = 4.458430990336213 (4.11588e-05% change) + linmin: converged after 6 iterations. + iteration 42: trace = 4.458429121450739 (4.1918e-05% change) linmin: converged after 5 iterations. - iteration 47: trace = 4.458419227817391 (4.60689e-05% change) + iteration 43: trace = 4.458427217170018 (4.27119e-05% change) + linmin: converged after 6 iterations. + iteration 44: trace = 4.45842527627803 (4.35331e-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) + iteration 45: trace = 4.458423297979061 (4.43722e-05% change) linmin: converged after 9 iterations. - iteration 51: trace = 4.45841065266303 (4.92232e-05% change) + iteration 46: trace = 4.45842128183593 (4.5221e-05% change) linmin: converged after 5 iterations. - iteration 52: trace = 4.458408428168314 (4.98944e-05% change) - linmin: converged after 4 iterations. - iteration 53: trace = 4.458406176651217 (5.05005e-05% change) + iteration 47: trace = 4.458419227918975 (4.60683e-05% change) linmin: converged after 5 iterations. - iteration 54: trace = 4.458403901626262 (5.10278e-05% change) - linmin: converged after 11 iterations. - iteration 55: trace = 4.458401606872811 (5.14703e-05% change) + iteration 48: trace = 4.458417136764045 (4.69035e-05% change) linmin: converged after 7 iterations. - iteration 56: trace = 4.458399296427462 (5.18223e-05% change) - linmin: converged after 9 iterations. - iteration 57: trace = 4.45839697445953 (5.20808e-05% change) + iteration 49: trace = 4.458415009413182 (4.77154e-05% change) linmin: converged after 4 iterations. - iteration 58: trace = 4.45839464521191 (5.22441e-05% change) + iteration 50: trace = 4.458412847426382 (4.84923e-05% change) linmin: converged after 7 iterations. - iteration 59: trace = 4.45839231287166 (5.23135e-05% change) - linmin: converged after 5 iterations. - iteration 60: trace = 4.458389981481892 (5.22922e-05% change) - linmin: converged after 6 iterations. - iteration 61: trace = 4.458387654857571 (5.21853e-05% change) + iteration 51: trace = 4.458410652879671 (4.92226e-05% change) linmin: converged after 7 iterations. - iteration 62: trace = 4.458385336515951 (5.19996e-05% change) - linmin: converged after 9 iterations. - iteration 63: trace = 4.458383029624313 (5.17428e-05% change) + iteration 52: trace = 4.45840842834688 (4.98952e-05% change) linmin: converged after 5 iterations. - iteration 64: trace = 4.458380736965614 (5.14236e-05% change) + iteration 53: trace = 4.458406176863647 (5.04997e-05% change) linmin: converged after 5 iterations. - iteration 65: trace = 4.458378460921876 (5.10509e-05% change) - linmin: converged after 10 iterations. - iteration 66: trace = 4.458376203473506 (5.06339e-05% change) + 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) 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) + iteration 58: trace = 4.458394645649191 (5.22433e-05% change) + linmin: converged after 12 iterations. + iteration 59: trace = 4.458392313342166 (5.23127e-05% change) + linmin: converged after 5 iterations. + iteration 60: trace = 4.458389981994917 (5.22912e-05% change) linmin: converged after 6 iterations. - iteration 69: trace = 4.458369556863608 (4.91996e-05% change) + 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) + linmin: converged after 9 iterations. + iteration 66: trace = 4.458376204157597 (5.06333e-05% change) + linmin: converged after 5 iterations. + iteration 67: trace = 4.458373966983598 (5.01791e-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) resetting CG direction... - large trace change predicted (0.0705969%) - linmin: converged after 3 iterations. - iteration 70: trace = 4.455218417331746 (0.0707042% change) + large trace change predicted (0.0705974%) linmin: converged after 3 iterations. - iteration 71: trace = 4.454076296259893 (0.0256389% change) + iteration 70: trace = 4.455218396810412 (0.0707047% change) linmin: converged after 3 iterations. - iteration 72: trace = 4.453233406692878 (0.0189258% change) + iteration 71: trace = 4.454076270045077 (0.025639% change) linmin: converged after 3 iterations. - iteration 73: trace = 4.452750380913497 (0.0108472% change) + iteration 72: trace = 4.453233400311123 (0.0189253% change) linmin: converged after 3 iterations. - iteration 74: trace = 4.452486222085326 (0.00593266% change) + iteration 73: trace = 4.452750387012768 (0.0108469% change) linmin: converged after 3 iterations. - iteration 75: trace = 4.452381354921903 (0.00235528% change) + iteration 74: trace = 4.452486228782018 (0.00593265% change) linmin: converged after 3 iterations. - iteration 76: trace = 4.452332142006135 (0.00110532% change) + iteration 75: trace = 4.452381361974496 (0.00235527% change) linmin: converged after 3 iterations. - iteration 77: trace = 4.452312681237569 (0.000437093% change) + iteration 76: trace = 4.452332149411394 (0.00110531% change) linmin: converged after 3 iterations. - iteration 78: trace = 4.452300708973491 (0.0002689% change) + iteration 77: trace = 4.452312688637566 (0.000437093% change) linmin: converged after 3 iterations. - iteration 79: trace = 4.452288392860877 (0.000276624% change) + iteration 78: trace = 4.45230071607409 (0.000268907% change) linmin: converged after 3 iterations. - iteration 80: trace = 4.45227280294268 (0.000350156% change) + iteration 79: trace = 4.452288399612123 (0.000276632% change) linmin: converged after 4 iterations. - iteration 81: trace = 4.452249230430278 (0.00052945% change) - linmin: converged after 3 iterations. - iteration 82: trace = 4.452204259118691 (0.00101009% change) - linmin: converged after 4 iterations. - iteration 83: trace = 4.452119844876349 (0.00189603% change) - linmin: converged after 4 iterations. - iteration 84: trace = 4.452030543673131 (0.00200583% change) - linmin: converged after 4 iterations. - iteration 85: trace = 4.45197552293584 (0.00123586% change) + iteration 80: trace = 4.452272809489926 (0.00035016% change) linmin: converged after 5 iterations. - iteration 86: trace = 4.451956336682908 (0.000430961% change) + iteration 81: trace = 4.452249236224402 (0.000529467% change) linmin: converged after 3 iterations. - iteration 87: trace = 4.451951182937841 (0.000115764% change) - linmin: converged after 4 iterations. - iteration 88: trace = 4.451949926952084 (2.8212e-05% change) + iteration 82: trace = 4.452204263419688 (0.00101012% change) linmin: converged after 5 iterations. - iteration 89: trace = 4.451949633716959 (6.58667e-06% change) - linmin: converged after 8 iterations. - iteration 90: trace = 4.451949555039724 (1.76725e-06% change) - linmin: converged after 2 iterations. - iteration 91: trace = 4.451949527224587 (6.24786e-07% change) - linmin: converged after 3 iterations. - iteration 92: trace = 4.451949519989509 (1.62515e-07% change) + iteration 83: trace = 4.452119848004346 (0.00189605% change) + linmin: converged after 23 iterations. + iteration 84: trace = 4.452030544098405 (0.00200589% change) + linmin: converged after 4 iterations. + iteration 85: trace = 4.451975523041291 (0.00123587% change) linmin: converged after 3 iterations. - iteration 93: trace = 4.451949518321409 (3.7469e-08% change) + iteration 86: trace = 4.451956336662034 (0.000430964% change) linmin: converged after 3 iterations. - iteration 94: trace = 4.451949517531421 (1.77448e-08% change) + 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 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) + 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) linmin: converged after 4 iterations. - iteration 98: trace = 4.451949516185847 (2.81816e-09% change) + iteration 92: trace = 4.451949519990793 (1.62517e-07% change) linmin: converged after 4 iterations. - iteration 99: trace = 4.451949516111416 (1.67188e-09% change) - large trace change predicted (3.42048e-09%) + 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) 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) + iteration 96: trace = 4.451949516566152 (1.0211e-08% change) linmin: converged after 2 iterations. - iteration 102: trace = 4.451949515253594 (9.41055e-09% change) - linmin: converged after 3 iterations. - iteration 103: trace = 4.451949514776404 (1.07187e-08% change) + iteration 97: trace = 4.451949516312337 (5.70122e-09% change) + linmin: converged after 18 iterations. + iteration 98: trace = 4.45194951618685 (2.8187e-09% change) linmin: converged after 3 iterations. - iteration 104: trace = 4.45194951416843 (1.36564e-08% change) + iteration 99: trace = 4.451949516112386 (1.67262e-09% change) + large trace change predicted (3.4224e-09%) + 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) + linmin: converged after 8 iterations. + iteration 102: trace = 4.451949515254093 (9.4155e-09% change) + linmin: converged after 2 iterations. + iteration 103: trace = 4.451949514776699 (1.07233e-08% change) + linmin: converged after 2 iterations. + iteration 104: trace = 4.451949514168536 (1.36606e-08% change) + linmin: converged after 2 iterations. + iteration 105: trace = 4.45194951364144 (1.18397e-08% change) linmin: converged after 3 iterations. - iteration 105: trace = 4.451949513641427 (1.18376e-08% change) + iteration 106: trace = 4.451949513445264 (4.40653e-09% change) linmin: converged after 2 iterations. - iteration 106: trace = 4.451949513445262 (4.40627e-09% change) - linmin: converged after 12 iterations. - iteration 107: trace = 4.451949513374777 (1.58324e-09% change) + iteration 107: trace = 4.451949513374775 (1.58334e-09% change) linmin: converged after 7 iterations. - iteration 108: trace = 4.451949513356691 (4.06248e-10% change) + iteration 108: trace = 4.451949513356686 (4.06308e-10% change) linmin: converged after 3 iterations. - iteration 109: trace = 4.45194951335274 (8.8759e-11% change) + iteration 109: trace = 4.451949513352735 (8.8739e-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: 2.7116410732269287 -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: 19.11356496810913 +elapsed time for k point: 0.2919602394104004 +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: 2.052157402038574 done Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -92334,7 +92340,7 @@ 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: 0.020028114318847656 +elapsed time for initialization: 0.0025634765625 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... @@ -92403,7 +92409,7 @@ 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: 0.8076183795928955 +elapsed time for k point: 0.0847017765045166 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92448,7 +92454,7 @@ 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: 0.5979020595550537 +elapsed time for k point: 0.07141828536987305 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 6 iterations. @@ -92485,7 +92491,7 @@ 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: 0.5144927501678467 +elapsed time for k point: 0.05732870101928711 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 7 iterations. @@ -92518,7 +92524,7 @@ 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: 0.5589239597320557 +elapsed time for k point: 0.05049848556518555 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -92549,7 +92555,7 @@ 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: 0.5745420455932617 +elapsed time for k point: 0.0470271110534668 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -92584,7 +92590,7 @@ 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: 0.6429774761199951 +elapsed time for k point: 0.05391955375671387 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92617,7 +92623,7 @@ 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: 0.5438675880432129 +elapsed time for k point: 0.05035710334777832 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92652,7 +92658,7 @@ 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: 0.49271154403686523 +elapsed time for k point: 0.05389666557312012 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92687,7 +92693,7 @@ 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: 0.6742677688598633 +elapsed time for k point: 0.0537872314453125 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92724,7 +92730,7 @@ 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: 0.6044173240661621 +elapsed time for k point: 0.05725240707397461 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -92786,7 +92792,7 @@ 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: 0.8263564109802246 +elapsed time for k point: 0.09547567367553711 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92821,7 +92827,7 @@ 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: 0.17883753776550293 +elapsed time for k point: 0.05379939079284668 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 8 iterations. @@ -92852,7 +92858,7 @@ 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: 0.1544356346130371 +elapsed time for k point: 0.047011375427246094 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -92883,7 +92889,7 @@ 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: 0.15441226959228516 +elapsed time for k point: 0.047027587890625 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 8 iterations. @@ -92924,7 +92930,7 @@ 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: 0.2411048412322998 +elapsed time for k point: 0.0642242431640625 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 5 iterations. @@ -92992,7 +92998,7 @@ 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: 0.7001693248748779 +.elapsed time for k point: 0.0843050479888916 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> @@ -93007,11 +93013,11 @@ 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: 8.289826154708862 +total elapsed time for run: 0.9750716686248779 done -/tmp/meepfLckmx/test_tri_holes-0: 27.43s +/tmp/meepfwWQZ2/test_tri_holes-0: 3.03s -/tmp/meepfLckmx/test_tri_rods-0 +/tmp/meepfwWQZ2/test_tri_rods-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -93053,7 +93059,7 @@ 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: 0.017795324325561523 +elapsed time for initialization: 0.001844167709350586 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... @@ -93108,7 +93114,7 @@ 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: 0.6638786792755127 +elapsed time for k point: 0.0663747787475586 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -93149,7 +93155,7 @@ 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: 0.7713544368743896 +elapsed time for k point: 0.0650022029876709 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93184,7 +93190,7 @@ 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: 0.6170787811279297 +elapsed time for k point: 0.05440831184387207 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93217,7 +93223,7 @@ 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: 0.5415256023406982 +elapsed time for k point: 0.05096268653869629 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93248,7 +93254,7 @@ 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: 0.3952350616455078 +elapsed time for k point: 0.047545433044433594 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93279,7 +93285,7 @@ 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: 0.5125837326049805 +elapsed time for k point: 0.04737544059753418 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93308,7 +93314,7 @@ 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: 0.522742748260498 +elapsed time for k point: 0.04394817352294922 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93337,7 +93343,7 @@ 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: 0.5435833930969238 +elapsed time for k point: 0.04390978813171387 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93362,7 +93368,7 @@ 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: 0.38750410079956055 +elapsed time for k point: 0.03705286979675293 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93387,7 +93393,7 @@ 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: 0.3840677738189697 +elapsed time for k point: 0.037030935287475586 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -93410,23 +93416,23 @@ 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: 0.3592996597290039 +elapsed time for k point: 0.03352522850036621 Fixing e-field (band 1) phase by -1 + 4.11947e-08i; max ampl. = 0.93911 -Outputting fields to /tmp/meepfLckmx/test_tri_rods-0-e.k11.b01.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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/meepfLckmx/test_tri_rods-0-e.k11.b02.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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/meepfLckmx/test_tri_rods-0-e.k11.b03.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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/meepfLckmx/test_tri_rods-0-e.k11.b04.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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/meepfLckmx/test_tri_rods-0-e.k11.b05.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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/meepfLckmx/test_tri_rods-0-e.k11.b06.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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/meepfLckmx/test_tri_rods-0-e.k11.b07.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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/meepfLckmx/test_tri_rods-0-e.k11.b08.z.tm.h5... +Outputting fields to /tmp/meepfwWQZ2/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. @@ -93453,7 +93459,7 @@ 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: 0.44489145278930664 +elapsed time for k point: 0.04053211212158203 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93482,7 +93488,7 @@ 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: 0.45996665954589844 +elapsed time for k point: 0.04413795471191406 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -93513,7 +93519,7 @@ 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: 0.43592381477355957 +elapsed time for k point: 0.04738664627075195 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93552,7 +93558,7 @@ 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: 0.5000457763671875 +elapsed time for k point: 0.061501264572143555 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -93589,7 +93595,7 @@ 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: 0.3681020736694336 +elapsed time for k point: 0.044567108154296875 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> @@ -93603,7 +93609,7 @@ 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: 8.168694972991943 +total elapsed time for run: 0.7834877967834473 done Read lattice vectors Read Bloch wavevector (-0.333333, 0.333333, 0) @@ -93653,7 +93659,7 @@ 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: 0.01319432258605957 +elapsed time for initialization: 0.0017497539520263672 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... @@ -93772,7 +93778,7 @@ 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: 1.1679036617279053 +elapsed time for k point: 0.15082287788391113 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -93839,7 +93845,7 @@ 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: 1.0563068389892578 +elapsed time for k point: 0.11031985282897949 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -93902,7 +93908,7 @@ 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: 1.0691468715667725 +elapsed time for k point: 0.10287332534790039 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -93957,7 +93963,7 @@ 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: 0.9105358123779297 +elapsed time for k point: 0.0892629623413086 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -94008,7 +94014,7 @@ 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: 0.7097892761230469 +elapsed time for k point: 0.08250546455383301 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -94057,7 +94063,7 @@ 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: 0.647730827331543 +elapsed time for k point: 0.07998895645141602 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94110,7 +94116,7 @@ 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: 0.9586136341094971 +elapsed time for k point: 0.08579850196838379 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94163,7 +94169,7 @@ 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: 0.8532431125640869 +elapsed time for k point: 0.08555936813354492 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94214,7 +94220,7 @@ 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: 0.6993803977966309 +elapsed time for k point: 0.08206963539123535 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94263,7 +94269,7 @@ 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: 0.6354010105133057 +elapsed time for k point: 0.07862448692321777 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94306,7 +94312,7 @@ 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: 0.5568196773529053 +elapsed time for k point: 0.06855106353759766 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94353,7 +94359,7 @@ 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: 0.6756131649017334 +elapsed time for k point: 0.07561516761779785 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 3 iterations. @@ -94402,7 +94408,7 @@ 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: 0.7058854103088379 +elapsed time for k point: 0.07890796661376953 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94461,7 +94467,7 @@ 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: 1.0456061363220215 +elapsed time for k point: 0.09650325775146484 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94532,7 +94538,7 @@ 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: 1.1200730800628662 +elapsed time for k point: 0.11697006225585938 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 6 iterations. @@ -94607,7 +94613,7 @@ 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: 0.8376610279083252 +elapsed time for k point: 0.09481620788574219 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> @@ -94618,7 +94624,7 @@ 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: 13.665964365005493 +total elapsed time for run: 1.4814260005950928 done epsilon: 1-12, mean 2.59614, harm. mean 1.17149, 17.2852% > 1, 14.5104% "fill" Read lattice vectors @@ -94628,9 +94634,9 @@ Input data is rank 2, size 32x32x1. Output data 96x83x1 real part range: 1 .. 12 -./tmp/meepfLckmx/test_tri_rods-0: 21.96s +./tmp/meepfwWQZ2/test_tri_rods-0: 2.28s -/tmp/meepfLckmx/test_triangular_lattice-0 +/tmp/meepfwWQZ2/test_triangular_lattice-0 ======================== Initializing eigensolver data Computing 8 bands with 1e-12 tolerance @@ -94673,7 +94679,7 @@ 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: 0.01339864730834961 +elapsed time for initialization: 0.0017206668853759766 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... @@ -94728,7 +94734,7 @@ 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: 0.6144289970397949 +elapsed time for k point: 0.06549477577209473 solve_kpoint (0,0.1,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -94769,7 +94775,7 @@ 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: 0.587712287902832 +elapsed time for k point: 0.06417989730834961 solve_kpoint (0,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94804,7 +94810,7 @@ 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: 0.4914710521697998 +elapsed time for k point: 0.05379605293273926 solve_kpoint (0,0.3,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94837,7 +94843,7 @@ 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: 0.4667057991027832 +elapsed time for k point: 0.05046558380126953 solve_kpoint (0,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94868,7 +94874,7 @@ 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: 0.4960920810699463 +elapsed time for k point: 0.04699420928955078 solve_kpoint (0,0.5,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94899,7 +94905,7 @@ 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: 0.5469744205474854 +elapsed time for k point: 0.04692816734313965 solve_kpoint (-0.0666667,0.466667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94928,7 +94934,7 @@ 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: 0.43228769302368164 +elapsed time for k point: 0.04352283477783203 solve_kpoint (-0.133333,0.433333,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94957,7 +94963,7 @@ 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: 0.37334322929382324 +elapsed time for k point: 0.04347062110900879 solve_kpoint (-0.2,0.4,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -94982,7 +94988,7 @@ 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: 0.3285081386566162 +elapsed time for k point: 0.03672599792480469 solve_kpoint (-0.266667,0.366667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95007,7 +95013,7 @@ 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: 0.3475489616394043 +elapsed time for k point: 0.03662848472595215 solve_kpoint (-0.333333,0.333333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -95030,7 +95036,7 @@ 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: 0.31582164764404297 +elapsed time for k point: 0.03319716453552246 solve_kpoint (-0.266667,0.266667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95057,7 +95063,7 @@ 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: 0.399249792098999 +elapsed time for k point: 0.040107011795043945 solve_kpoint (-0.2,0.2,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95086,7 +95092,7 @@ 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: 0.3967742919921875 +elapsed time for k point: 0.04344463348388672 solve_kpoint (-0.133333,0.133333,0): Solving for bands 1 to 8... linmin: converged after 4 iterations. @@ -95117,7 +95123,7 @@ 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: 0.4503805637359619 +elapsed time for k point: 0.04685616493225098 solve_kpoint (-0.0666667,0.0666667,0): Solving for bands 1 to 8... linmin: converged after 5 iterations. @@ -95156,7 +95162,7 @@ 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: 0.5849471092224121 +elapsed time for k point: 0.06072211265563965 solve_kpoint (0,0,0): Solving for bands 2 to 8... linmin: converged after 4 iterations. @@ -95237,10 +95243,10 @@ AssertionError: -0.9945407488966614 != -0.9950905165812846 within 3 places (0.0005497676846231148 difference) ---------------------------------------------------------------------- -Ran 47 tests in 2610.023s +Ran 47 tests in 237.490s FAILED (failures=4) -elapsed time for k point: 0.5150861740112305 +elapsed time for k point: 0.044159650802612305 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> @@ -95254,15 +95260,15 @@ 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: 7.36381983757019 +total elapsed time for run: 0.7588760852813721 done -/tmp/meepfLckmx/test_triangular_lattice-0: 7.37s +/tmp/meepfwWQZ2/test_triangular_lattice-0: 0.76s -/tmp/meepfLckmx/test_update_band_range_data-0 +/tmp/meepfwWQZ2/test_update_band_range_data-0 ======================== -/tmp/meepfLckmx/test_update_band_range_data-0: 0.02s +/tmp/meepfwWQZ2/test_update_band_range_data-0: 0.00s -Elapsed run time = 2610.1284 s +Elapsed run time = 237.5158 s FAIL tests/test_mpb.py (exit status: 1) FAIL: tests/test_refl_angular @@ -95309,7 +95315,7 @@ make[5]: Entering directory '/build/reproducible-path/meep-1.25.0/src' make[6]: Entering directory '/build/reproducible-path/meep-1.25.0/src' /usr/bin/mkdir -p '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu' - /bin/bash ../libtool --mode=install /usr/bin/install -c libmeep.la '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu' + /bin/sh ../libtool --mode=install /usr/bin/install -c libmeep.la '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu' libtool: install: /usr/bin/install -c .libs/libmeep.so.30.0.0 /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu/libmeep.so.30.0.0 libtool: install: (cd /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu && { ln -s -f libmeep.so.30.0.0 libmeep.so.30 || { rm -f libmeep.so.30 && ln -s libmeep.so.30.0.0 libmeep.so.30; }; }) libtool: install: (cd /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu && { ln -s -f libmeep.so.30.0.0 libmeep.so || { rm -f libmeep.so && ln -s libmeep.so.30.0.0 libmeep.so; }; }) @@ -95339,7 +95345,7 @@ make[4]: Entering directory '/build/reproducible-path/meep-1.25.0/scheme' make[5]: Entering directory '/build/reproducible-path/meep-1.25.0/scheme' /usr/bin/mkdir -p '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/bin' - /bin/bash ../libtool --mode=install /usr/bin/install -c meep '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/bin' + /bin/sh ../libtool --mode=install /usr/bin/install -c meep '/build/reproducible-path/meep-1.25.0/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-1.25.0/debian/tmp/usr/bin/meep /usr/bin/mkdir -p '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/share/meep' @@ -95351,9 +95357,9 @@ make[3]: Entering directory '/build/reproducible-path/meep-1.25.0/libpympb' make[4]: Entering directory '/build/reproducible-path/meep-1.25.0/libpympb' /usr/bin/mkdir -p '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu' - /bin/bash ../libtool --mode=install /usr/bin/install -c libpympb.la '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu' + /bin/sh ../libtool --mode=install /usr/bin/install -c libpympb.la '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu' libtool: warning: relinking 'libpympb.la' -libtool: install: (cd /build/reproducible-path/meep-1.25.0/libpympb; /bin/bash "/build/reproducible-path/meep-1.25.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 30:0:0 -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-1.25.0/debian/tmp) +libtool: install: (cd /build/reproducible-path/meep-1.25.0/libpympb; /bin/sh "/build/reproducible-path/meep-1.25.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -version-info 30:0:0 -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-1.25.0/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-1.25.0/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 -fstack-protector-strong -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,libpympb.so.30 -o .libs/libpympb.so.30.0.0 libtool: install: /usr/bin/install -c .libs/libpympb.so.30.0.0T /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu/libpympb.so.30.0.0 libtool: install: (cd /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/x86_64-linux-gnu && { ln -s -f libpympb.so.30.0.0 libpympb.so.30 || { rm -f libpympb.so.30 && ln -s libpympb.so.30.0.0 libpympb.so.30; }; }) @@ -95373,9 +95379,9 @@ make[4]: Entering directory '/build/reproducible-path/meep-1.25.0/python' make[5]: Entering directory '/build/reproducible-path/meep-1.25.0/python' /usr/bin/mkdir -p '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep' - /bin/bash ../libtool --mode=install /usr/bin/install -c _meep.la '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep' + /bin/sh ../libtool --mode=install /usr/bin/install -c _meep.la '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep' libtool: warning: relinking '_meep.la' -libtool: install: (cd /build/reproducible-path/meep-1.25.0/python; /bin/bash "/build/reproducible-path/meep-1.25.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 30:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _meep.la -rpath /usr/lib/python3.12/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-1.25.0/debian/tmp) +libtool: install: (cd /build/reproducible-path/meep-1.25.0/python; /bin/sh "/build/reproducible-path/meep-1.25.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 30:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _meep.la -rpath /usr/lib/python3.12/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-1.25.0/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-1.25.0/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 -fstack-protector-strong -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,_meep.so.30 -o .libs/_meep.so.30.0.0 libtool: install: /usr/bin/install -c .libs/_meep.so.30.0.0T /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep/_meep.so.30.0.0 libtool: install: (cd /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep && { ln -s -f _meep.so.30.0.0 _meep.so.30 || { rm -f _meep.so.30 && ln -s _meep.so.30.0.0 _meep.so.30; }; }) @@ -95398,9 +95404,9 @@ Byte-compiling python modules (optimized versions) ... __init__.pybinary_partition_utils.pychunk_balancer.pygeom.pysimulation.pysource.pytiming_measurements.pyvisualization.pymaterials.pyverbosity_mgr.py /usr/bin/mkdir -p '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep/mpb' - /bin/bash ../libtool --mode=install /usr/bin/install -c _mpb.la '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep/mpb' + /bin/sh ../libtool --mode=install /usr/bin/install -c _mpb.la '/build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep/mpb' libtool: warning: relinking '_mpb.la' -libtool: install: (cd /build/reproducible-path/meep-1.25.0/python; /bin/bash "/build/reproducible-path/meep-1.25.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 30:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _mpb.la -rpath /usr/lib/python3.12/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-1.25.0/debian/tmp) +libtool: install: (cd /build/reproducible-path/meep-1.25.0/python; /bin/sh "/build/reproducible-path/meep-1.25.0/libtool" --tag CXX --mode=relink x86_64-linux-gnu-g++ -g -O2 -ffile-prefix-map=/build/reproducible-path/meep-1.25.0=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wall -W -module -version-info 30:0:0 -Wl,-z,relro -Wl,-z,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -o _mpb.la -rpath /usr/lib/python3.12/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-1.25.0/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-1.25.0/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 -fstack-protector-strong -Wl,-z -Wl,relro -Wl,-z -Wl,now -Wl,-L/usr/lib/x86_64-linux-gnu/hdf5/serial -Wl,-soname -Wl,_mpb.so.30 -o .libs/_mpb.so.30.0.0 libtool: install: /usr/bin/install -c .libs/_mpb.so.30.0.0T /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep/mpb/_mpb.so.30.0.0 libtool: install: (cd /build/reproducible-path/meep-1.25.0/debian/tmp/usr/lib/python3.12/site-packages/meep/mpb && { ln -s -f _mpb.so.30.0.0 _mpb.so.30 || { rm -f _mpb.so.30 && ln -s _mpb.so.30.0.0 _mpb.so.30; }; }) @@ -95462,21 +95468,21 @@ dh_strip -a dh_makeshlibs -a dh_shlibdeps -a -dpkg-shlibdeps: warning: debian/python3-meep/usr/lib/python3/dist-packages/meep/mpb/_mpb.so.30.0.0 contains an unresolvable reference to symbol PyFunction_Type: it's probably a plugin -dpkg-shlibdeps: warning: 97 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.30.0.0 contains an unresolvable reference to symbol PyExc_SyntaxError: it's probably a plugin +dpkg-shlibdeps: warning: debian/python3-meep/usr/lib/python3/dist-packages/meep/_meep.so.30.0.0 contains an unresolvable reference to symbol PyLong_AsDouble: 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.30.0.0 contains an unresolvable reference to symbol PyExc_SyntaxError: it's probably a plugin +dpkg-shlibdeps: warning: 97 other similar warnings have been skipped (use -v to see them all) dh_installdeb dh_gencontrol dh_md5sums dh_builddeb -dpkg-deb: building package 'python3-meep' in '../python3-meep_1.25.0-4_amd64.deb'. +dpkg-deb: building package 'meep-dbgsym' in '../meep-dbgsym_1.25.0-4_amd64.deb'. +dpkg-deb: building package 'meep' in '../meep_1.25.0-4_amd64.deb'. dpkg-deb: building package 'libmeep30-dbgsym' in '../libmeep30-dbgsym_1.25.0-4_amd64.deb'. dpkg-deb: building package 'libmeep30' in '../libmeep30_1.25.0-4_amd64.deb'. -dpkg-deb: building package 'meep' in '../meep_1.25.0-4_amd64.deb'. -dpkg-deb: building package 'python3-meep-dbgsym' in '../python3-meep-dbgsym_1.25.0-4_amd64.deb'. dpkg-deb: building package 'libmeep-dev' in '../libmeep-dev_1.25.0-4_amd64.deb'. -dpkg-deb: building package 'meep-dbgsym' in '../meep-dbgsym_1.25.0-4_amd64.deb'. +dpkg-deb: building package 'python3-meep' in '../python3-meep_1.25.0-4_amd64.deb'. +dpkg-deb: building package 'python3-meep-dbgsym' in '../python3-meep-dbgsym_1.25.0-4_amd64.deb'. dpkg-genbuildinfo --build=binary -O../meep_1.25.0-4_amd64.buildinfo dpkg-genchanges --build=binary -O../meep_1.25.0-4_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -95484,12 +95490,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1509364/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1509364/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/2611368 and its subdirectories -I: Current time: Sat Aug 24 17:09:21 -12 2024 -I: pbuilder-time-stamp: 1724562562 +I: removing directory /srv/workspace/pbuilder/1509364 and its subdirectories +I: Current time: Sun Sep 28 02:07:22 +14 2025 +I: pbuilder-time-stamp: 1758974842