From c356773ec29f33beaeea30020e84720be0bc9428 Mon Sep 17 00:00:00 2001 From: Davide Ceresoli Date: Mon, 12 Apr 2021 11:42:30 +0200 Subject: [PATCH] compatible with qe-7.6MaX --- configure | 14 +- configure.ac | 6 +- src/Makefile.in | 5 +- src/gipaw_main.f90 | 1 - src/gipaw_version.f90 | 2 +- tests/NMR/NC/6.7MaX/RESULTS.txt | 30 + tests/NMR/NC/6.7MaX/quartz-nmr.in | 12 + tests/NMR/NC/6.7MaX/quartz-nmr.out_1cpu | 1452 ++++++++++++++++ tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu | 1455 +++++++++++++++++ tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu_2pool | 956 +++++++++++ tests/NMR/NC/6.7MaX/quartz-scf.in | 49 + tests/NMR/NC/6.7MaX/quartz-scf.out_1cpu | 624 +++++++ tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu | 635 +++++++ tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu_2pool | 632 +++++++ tests/NMR/NC/quartz-nmr.out_1cpu | 53 +- tests/NMR/NC/quartz-nmr.out_4cpu | 55 +- tests/NMR/NC/quartz-nmr.out_4cpu_2pool | 55 +- tests/NMR/NC/quartz-scf.out_1cpu | 97 +- tests/NMR/NC/quartz-scf.out_4cpu | 109 +- tests/NMR/NC/quartz-scf.out_4cpu_2pool | 101 +- tests/NMR/NC/run_tests.sh | 2 +- 21 files changed, 6091 insertions(+), 254 deletions(-) create mode 100644 tests/NMR/NC/6.7MaX/RESULTS.txt create mode 100644 tests/NMR/NC/6.7MaX/quartz-nmr.in create mode 100644 tests/NMR/NC/6.7MaX/quartz-nmr.out_1cpu create mode 100644 tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu create mode 100644 tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu_2pool create mode 100644 tests/NMR/NC/6.7MaX/quartz-scf.in create mode 100644 tests/NMR/NC/6.7MaX/quartz-scf.out_1cpu create mode 100644 tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu create mode 100644 tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu_2pool diff --git a/configure b/configure index 055699e..02e275c 100755 --- a/configure +++ b/configure @@ -1741,15 +1741,15 @@ fi # Look for Modules/version.f90 -as_ac_File=`$as_echo "ac_cv_file_${qe_source}/include/version.h" | $as_tr_sh` -{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for ${qe_source}/include/version.h" >&5 -$as_echo_n "checking for ${qe_source}/include/version.h... " >&6; } +as_ac_File=`$as_echo "ac_cv_file_${qe_source}/include/qe_version.h" | $as_tr_sh` +{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for ${qe_source}/include/qe_version.h" >&5 +$as_echo_n "checking for ${qe_source}/include/qe_version.h... " >&6; } if eval \${$as_ac_File+:} false; then : $as_echo_n "(cached) " >&6 else test "$cross_compiling" = yes && as_fn_error $? "cannot check for file existence when cross compiling" "$LINENO" 5 -if test -r "${qe_source}/include/version.h"; then +if test -r "${qe_source}/include/qe_version.h"; then eval "$as_ac_File=yes" else eval "$as_ac_File=no" @@ -1761,18 +1761,18 @@ $as_echo "$ac_res" >&6; } if eval test \"x\$"$as_ac_File"\" = x"yes"; then : else - as_fn_error $? "Cannot find version.h in ${qe_source}/include" "$LINENO" 5 + as_fn_error $? "Cannot find qe_version.h in ${qe_source}/include" "$LINENO" 5 fi # Extract version { $as_echo "$as_me:${as_lineno-$LINENO}: checking Quantum-Espresso version" >&5 $as_echo_n "checking Quantum-Espresso version... " >&6; } -version=`grep version_number ${qe_source}/include/version.h | cut -d\' -f2` +version=`grep version_number ${qe_source}/include/qe_version.h | cut -d\' -f2` { $as_echo "$as_me:${as_lineno-$LINENO}: result: $version" >&5 $as_echo "$version" >&6; } case $version in - 6.6* ) ;; + 6.7* ) ;; *) as_fn_error $? "Cannot compile against this version of Quantum-Espresso" "$LINENO" 5 ;; esac diff --git a/configure.ac b/configure.ac index 9800c0f..5ba68ff 100644 --- a/configure.ac +++ b/configure.ac @@ -21,14 +21,14 @@ AC_ARG_ENABLE(band-parallel, AC_CHECK_FILE(${qe_source}/make.inc, [], [AC_MSG_ERROR([Cannot find make.inc in ${qe_source}])]) # Look for Modules/version.f90 -AC_CHECK_FILE(${qe_source}/include/version.h, [], [AC_MSG_ERROR([Cannot find version.h in ${qe_source}/include])]) +AC_CHECK_FILE(${qe_source}/include/qe_version.h, [], [AC_MSG_ERROR([Cannot find qe_version.h in ${qe_source}/include])]) # Extract version AC_MSG_CHECKING([Quantum-Espresso version]) -version=`grep version_number ${qe_source}/include/version.h | cut -d\' -f2` +version=`grep version_number ${qe_source}/include/qe_version.h | cut -d\' -f2` AC_MSG_RESULT([$version]) case $version in - 6.6* ) ;; + 6.7* ) ;; *) AC_MSG_ERROR([Cannot compile against this version of Quantum-Espresso]) ;; esac diff --git a/src/Makefile.in b/src/Makefile.in index bd062bf..7f5bc7b 100644 --- a/src/Makefile.in +++ b/src/Makefile.in @@ -5,8 +5,7 @@ include $(QE_SOURCE)/make.inc DFLAGS += @dflags_gipaw@ # location of needed modules -BASEMOD_FLAGS= $(MOD_FLAG)$(QE_SOURCE)/iotk/src \ - $(MOD_FLAG)$(QE_SOURCE)/upflib \ +BASEMOD_FLAGS= $(MOD_FLAG)$(QE_SOURCE)/upflib \ $(MOD_FLAG)$(QE_SOURCE)/Modules \ $(MOD_FLAG)$(QE_SOURCE)/FFTXlib \ $(MOD_FLAG)$(QE_SOURCE)/LAXlib \ @@ -27,7 +26,7 @@ GIPAW_OBJS = gipaw_module.o gipaw_main.o paw_gipaw.o stop_code.o gipaw_setup.o \ velocity.o nmr_routines.o epr_routines.o efg.o hyperfine.o core_relax.o \ util.o atomic.o knight_shift.o mossbauer.o gipaw_version.o output_magres.o -LIBOBJS = $(QE_SOURCE)/clib/clib.a $(QE_SOURCE)/iotk/src/libiotk.a +LIBOBJS = $(QE_SOURCE)/clib/clib.a QEMODS = $(QE_SOURCE)/Modules/libqemod.a \ $(QE_SOURCE)/KS_Solvers/Davidson/libdavid.a \ $(QE_SOURCE)/KS_Solvers/CG/libcg.a \ diff --git a/src/gipaw_main.f90 b/src/gipaw_main.f90 index 14e2066..4562cce 100644 --- a/src/gipaw_main.f90 +++ b/src/gipaw_main.f90 @@ -57,7 +57,6 @@ PROGRAM gipaw_main USE cell_base, ONLY : ibrav ! end USE gipaw_version - USE iotk_module !------------------------------------------------------------------------ IMPLICIT NONE CHARACTER (LEN=9) :: code = 'GIPAW' diff --git a/src/gipaw_version.f90 b/src/gipaw_version.f90 index ba4c2a5..61ba776 100644 --- a/src/gipaw_version.f90 +++ b/src/gipaw_version.f90 @@ -15,6 +15,6 @@ MODULE gipaw_version ! SAVE ! - CHARACTER (LEN=40) :: gipaw_git_revision = "e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb" + CHARACTER (LEN=40) :: gipaw_git_revision = "730e98ffa6362d6e6caca29e6de14ccf643ffb21" ! END MODULE gipaw_version diff --git a/tests/NMR/NC/6.7MaX/RESULTS.txt b/tests/NMR/NC/6.7MaX/RESULTS.txt new file mode 100644 index 0000000..8ed9dfb --- /dev/null +++ b/tests/NMR/NC/6.7MaX/RESULTS.txt @@ -0,0 +1,30 @@ +quartz-scf.out_1cpu:! total energy = -216.30522592 Ry +quartz-scf.out_4cpu:! total energy = -216.30522592 Ry +quartz-scf.out_4cpu_2pool:! total energy = -216.30522592 Ry +quartz-nmr.out_1cpu: Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.19 +quartz-nmr.out_1cpu: Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.19 +quartz-nmr.out_1cpu: Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.35 +quartz-nmr.out_1cpu: Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.54 +quartz-nmr.out_1cpu: Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.51 +quartz-nmr.out_1cpu: Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.49 +quartz-nmr.out_1cpu: Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.54 +quartz-nmr.out_1cpu: Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.51 +quartz-nmr.out_1cpu: Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.49 +quartz-nmr.out_4cpu: Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.17 +quartz-nmr.out_4cpu: Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.17 +quartz-nmr.out_4cpu: Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.33 +quartz-nmr.out_4cpu: Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.53 +quartz-nmr.out_4cpu: Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.49 +quartz-nmr.out_4cpu: Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.48 +quartz-nmr.out_4cpu: Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.53 +quartz-nmr.out_4cpu: Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.49 +quartz-nmr.out_4cpu: Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.48 +quartz-nmr.out_4cpu_2pool: Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.19 +quartz-nmr.out_4cpu_2pool: Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.19 +quartz-nmr.out_4cpu_2pool: Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.35 +quartz-nmr.out_4cpu_2pool: Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.54 +quartz-nmr.out_4cpu_2pool: Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.51 +quartz-nmr.out_4cpu_2pool: Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.49 +quartz-nmr.out_4cpu_2pool: Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.54 +quartz-nmr.out_4cpu_2pool: Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.51 +quartz-nmr.out_4cpu_2pool: Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.49 diff --git a/tests/NMR/NC/6.7MaX/quartz-nmr.in b/tests/NMR/NC/6.7MaX/quartz-nmr.in new file mode 100644 index 0000000..68f03f7 --- /dev/null +++ b/tests/NMR/NC/6.7MaX/quartz-nmr.in @@ -0,0 +1,12 @@ +&inputgipaw + job = 'nmr' + prefix = 'quartz' + tmp_dir = '/tmp/ceresoli/' + restart_mode = 'from_scratch' + verbosity = 'high' + diagonalization = 'david' + spline_ps = .true. + q_gipaw = 0.01 + use_nmr_macroscopic_shape = .true. +/ + diff --git a/tests/NMR/NC/6.7MaX/quartz-nmr.out_1cpu b/tests/NMR/NC/6.7MaX/quartz-nmr.out_1cpu new file mode 100644 index 0000000..f3f5678 --- /dev/null +++ b/tests/NMR/NC/6.7MaX/quartz-nmr.out_1cpu @@ -0,0 +1,1452 @@ + + Program GIPAW v.6.7MaX starts on 12Apr2021 at 11:14:16 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + + ***** This is GIPAW git revision 730e98ffa6362d6e6caca29e6de14ccf643ffb21 ***** + ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** + ***** in publications or presentations arising from this work. ***** + + Parallelizing q-star over 1 images + + Reading xml data from directory: + + /tmp/ceresoli/quartz.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 1189 1189 361 36297 36297 6145 + + Reading collected, re-writing distributed wavefunctions + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + GIPAW projectors ----------------------------------------------- + atom= Si l=0 rc= 2.0000 rs= 1.3333 + atom= Si l=0 rc= 2.0000 rs= 1.3333 + atom= Si l=1 rc= 2.0000 rs= 1.3333 + atom= Si l=1 rc= 2.0000 rs= 1.3333 + atom= Si l=2 rc= 2.0000 rs= 1.3333 + atom= Si l=2 rc= 2.0000 rs= 1.3333 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99854623 + projs nearly linearly dependent: l=2 n1,n2= 1, 2 s= 0.99998260 + + atom= O l=0 rc= 1.4500 rs= 0.9667 + atom= O l=0 rc= 1.4500 rs= 0.9667 + atom= O l=1 rc= 1.4500 rs= 0.9667 + atom= O l=1 rc= 1.4500 rs= 0.9667 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= -0.99382826 + ----------------------------------------------------------------- + + GIPAW integrals: ------------------------------------------- + Atom i/j nmr_para nmr_dia epr_rmc epr_para epr_dia + Si 1 1 0.12E+04 0.28E+00 0.91E+01 0.33E+05 0.89E+01 + Si 2 1 -0.12E+04 -0.22E+00 -0.93E+01 -0.33E+05 -0.87E+01 + Si 2 2 0.12E+04 0.12E+00 0.94E+01 0.34E+05 0.86E+01 + Si 3 3 0.14E+02 0.32E+00 0.78E+01 0.36E+03 0.89E+01 + Si 4 3 0.14E+02 0.31E+00 0.79E+01 0.36E+03 0.88E+01 + Si 4 4 0.14E+02 0.30E+00 0.79E+01 0.37E+03 0.88E+01 + Si 5 5 0.13E+00 0.19E-01 0.20E+00 0.40E+01 0.39E+00 + Si 6 5 0.13E+00 0.19E-01 0.20E+00 0.41E+01 0.40E+00 + Si 6 6 0.13E+00 0.20E-01 0.21E+00 0.42E+01 0.41E+00 + O 1 1 0.94E+03 0.22E+00 0.82E+01 0.16E+05 0.59E+01 + O 2 1 -0.11E+04 -0.25E+00 -0.99E+01 -0.19E+05 -0.75E+01 + O 2 2 0.13E+04 0.29E+00 0.12E+02 0.22E+05 0.97E+01 + O 3 3 0.43E+01 0.13E+00 0.12E+01 0.98E+02 0.24E+01 + O 4 3 -0.53E+01 -0.19E+00 -0.16E+01 -0.12E+03 -0.33E+01 + O 4 4 0.64E+01 0.26E+00 0.23E+01 0.14E+03 0.45E+01 + ------------------------------------------------------------ + + alpha_pv= 38.4056 eV + + Number of occupied bands for each k-point: + k-point: 1 nbnd_occ= 24 + k-point: 2 nbnd_occ= 24 + k-point: 3 nbnd_occ= 24 + k-point: 4 nbnd_occ= 24 + k-point: 5 nbnd_occ= 24 + k-point: 6 nbnd_occ= 24 + k-point: 7 nbnd_occ= 24 + k-point: 8 nbnd_occ= 24 + k-point: 9 nbnd_occ= 24 + k-point: 10 nbnd_occ= 24 + + + q-space interpolation up to 55.00 Rydberg + + GIPAW job: nmr + NMR macroscopic correction: yes + 0.6667 0.0000 0.0000 + 0.0000 0.6667 0.0000 + 0.0000 0.0000 0.6667 + + + Largest allocated arrays est. size (Mb) dimensions + KS wavefunctions at k 1.67 Mb ( 4560, 24) + KS wavefunctions at k+q 1.67 Mb ( 4560, 24) + First-order wavefunctions 16.70 Mb ( 4560, 24, 10) + Charge/spin density 0.70 Mb ( 91125, 1) + Induced current 6.26 Mb ( 91125, 3,3,1) + Induced magnetic field 6.26 Mb ( 91125, 3,3,1) + NL pseudopotentials 1.25 Mb ( 4560, 18) + GIPAW NL terms 7.10 Mb ( 4560, 102) + + Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13 + Starting from scratch + k-point # 1 of 10 pool # 1 cpu time: 0.4 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5038 -15.6490 -15.1061 -14.6169 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4018 1.6743 1.8251 2.2575 2.5520 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.4851 -15.6564 -15.1196 -14.6187 -14.5890 -14.5524 -5.8738 -4.8572 + -3.3293 -2.8267 -2.5853 -2.3019 -0.5554 -0.1427 0.0171 0.2806 + 0.5785 1.0055 1.1227 1.4043 1.6619 1.8323 2.2574 2.5515 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5219 -15.6424 -15.0924 -14.6151 -14.5842 -14.5498 -5.9088 -4.8836 + -3.2770 -2.8298 -2.5891 -2.3379 -0.5510 -0.1428 0.0350 0.2909 + 0.5843 1.0340 1.1151 1.3970 1.6872 1.8194 2.2576 2.5521 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 28 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5033 -15.6502 -15.1044 -14.6173 -14.5877 -14.5507 -5.8903 -4.8712 + -3.3021 -2.8265 -2.5874 -2.3234 -0.5581 -0.1426 0.0311 0.2938 + 0.5825 1.0163 1.1079 1.4063 1.6761 1.8214 2.2649 2.5474 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5035 -15.6480 -15.1083 -14.6167 -14.5854 -14.5516 -5.8907 -4.8712 + -3.3027 -2.8302 -2.5871 -2.3163 -0.5496 -0.1415 0.0238 0.2736 + 0.5797 1.0233 1.1288 1.3983 1.6714 1.8294 2.2504 2.5564 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.4949 -15.6715 -15.0927 -14.6161 -14.5874 -14.5510 -5.9129 -4.8315 + -3.3300 -2.8277 -2.5713 -2.3259 -0.5587 -0.1275 0.0178 0.2774 + 0.5875 1.0256 1.1162 1.3992 1.6833 1.8239 2.2500 2.5520 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5119 -15.6270 -15.1197 -14.6179 -14.5858 -14.5512 -5.8687 -4.9096 + -3.2755 -2.8291 -2.6038 -2.3141 -0.5479 -0.1578 0.0364 0.2932 + 0.5728 1.0135 1.1230 1.4034 1.6679 1.8235 2.2671 2.5505 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + + k-point # 2 of 10 pool # 1 cpu time: 41.5 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2079 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5478 2.0768 2.2321 2.3884 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2475 -16.0444 -14.9705 -14.6289 -14.5731 -14.5605 -6.1070 -4.1991 + -3.8087 -2.7435 -2.6793 -2.2336 -0.4932 -0.4072 0.2265 0.2456 + 0.5983 1.0292 1.2051 1.4052 1.5577 2.0568 2.2182 2.3767 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.65E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2560 -16.0850 -14.9145 -14.6234 -14.5712 -14.5547 -6.1963 -4.1281 + -3.7903 -2.7690 -2.7167 -2.2099 -0.4554 -0.3845 0.1898 0.2823 + 0.5852 1.0320 1.1600 1.3692 1.5381 2.0972 2.2456 2.3996 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2518 -16.0645 -14.9429 -14.6262 -14.5722 -14.5575 -6.1513 -4.1644 + -3.7990 -2.7573 -2.6961 -2.2219 -0.4749 -0.3974 0.2076 0.2652 + 0.5910 1.0324 1.1826 1.3872 1.5482 2.0766 2.2300 2.3898 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2518 -16.0645 -14.9429 -14.6262 -14.5722 -14.5575 -6.1513 -4.1644 + -3.7990 -2.7573 -2.6961 -2.2219 -0.4749 -0.3974 0.2076 0.2652 + 0.5910 1.0324 1.1826 1.3872 1.5482 2.0766 2.2300 2.3898 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2542 -16.0621 -14.9427 -14.6260 -14.5724 -14.5575 -6.1515 -4.1675 + -3.7960 -2.7584 -2.6947 -2.2224 -0.4777 -0.3926 0.2052 0.2655 + 0.5919 1.0315 1.1823 1.3869 1.5494 2.0726 2.2345 2.3893 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2542 -16.0621 -14.9427 -14.6260 -14.5724 -14.5575 -6.1515 -4.1675 + -3.7960 -2.7584 -2.6947 -2.2224 -0.4777 -0.3926 0.2052 0.2655 + 0.5919 1.0315 1.1823 1.3869 1.5494 2.0726 2.2345 2.3893 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + + k-point # 3 of 10 pool # 1 cpu time: 80.4 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9760 2.2087 2.5518 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2870 -15.7734 -15.2228 -14.6295 -14.6058 -14.5644 -5.7567 -4.6570 + -3.6088 -2.8178 -2.5855 -2.1190 -0.5044 -0.2623 -0.1026 0.3357 + 0.6094 0.8528 1.1817 1.3199 1.5859 1.9736 2.2099 2.5521 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2689 -15.7884 -15.2270 -14.6305 -14.6064 -14.5654 -5.7492 -4.6482 + -3.6149 -2.8198 -2.5905 -2.1068 -0.4944 -0.2979 -0.0896 0.3356 + 0.6223 0.8371 1.1618 1.3326 1.5893 1.9754 2.2097 2.5511 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2926 -15.7694 -15.2210 -14.6295 -14.6043 -14.5647 -5.7567 -4.6766 + -3.5801 -2.8230 -2.5898 -2.1211 -0.5017 -0.2753 -0.0865 0.3127 + 0.6182 0.8586 1.1733 1.3377 1.5881 1.9668 2.2076 2.5553 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2624 -15.7930 -15.2292 -14.6304 -14.6079 -14.5652 -5.7494 -4.6254 + -3.6472 -2.8147 -2.5862 -2.1039 -0.4971 -0.2839 -0.1064 0.3584 + 0.6136 0.8309 1.1710 1.3147 1.5847 1.9859 2.2093 2.5484 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2741 -15.7811 -15.2292 -14.6299 -14.6075 -14.5645 -5.7449 -4.6490 + -3.6312 -2.8168 -2.5703 -2.1288 -0.5096 -0.2911 -0.0842 0.3383 + 0.6214 0.8516 1.1865 1.3343 1.5918 1.9778 2.1912 2.5425 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2808 -15.7811 -15.2213 -14.6302 -14.6046 -14.5656 -5.7602 -4.6543 + -3.5955 -2.8201 -2.6054 -2.0971 -0.4890 -0.2708 -0.1076 0.3338 + 0.6092 0.8391 1.1581 1.3193 1.5821 1.9738 2.2255 2.5603 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + + k-point # 4 of 10 pool # 1 cpu time: 122.2 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5296 1.6880 1.8700 2.0346 2.3013 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + cgsolve_all iterations 25 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2114 -15.8117 -15.2628 -14.6548 -14.5855 -14.5782 -5.6321 -4.5931 + -3.8697 -2.6597 -2.5197 -2.3417 -0.6233 -0.4422 0.0829 0.4417 + 0.6285 0.9358 1.4367 1.5303 1.6791 1.8841 2.0455 2.2951 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2099 -15.7857 -15.2930 -14.6573 -14.5862 -14.5771 -5.5911 -4.6349 + -3.8639 -2.6641 -2.5023 -2.3494 -0.6292 -0.4532 0.0825 0.4683 + 0.6136 0.9375 1.4495 1.5281 1.6971 1.8551 2.0255 2.3082 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + cgsolve_all iterations 25 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2133 -15.8157 -15.2583 -14.6550 -14.5850 -14.5753 -5.6479 -4.5861 + -3.8568 -2.6730 -2.5128 -2.3391 -0.6196 -0.4582 0.1010 0.4412 + 0.6141 0.9570 1.4210 1.5167 1.6815 1.8782 2.0405 2.3207 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2079 -15.7807 -15.2986 -14.6572 -14.5869 -14.5800 -5.5723 -4.6445 + -3.8771 -2.6505 -2.5093 -2.3522 -0.6330 -0.4352 0.0623 0.4696 + 0.6285 0.9150 1.4667 1.5424 1.6943 1.8627 2.0286 2.2810 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + cgsolve_all iterations 25 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2106 -15.7989 -15.2774 -14.6563 -14.5866 -14.5771 -5.6110 -4.6147 + -3.8666 -2.6625 -2.5086 -2.3474 -0.6267 -0.4465 0.0822 0.4537 + 0.6266 0.9314 1.4449 1.5227 1.6812 1.8913 2.0284 2.2990 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 25 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2110 -15.7977 -15.2788 -14.6558 -14.5862 -14.5774 -5.6111 -4.6150 + -3.8661 -2.6651 -2.5076 -2.3450 -0.6259 -0.4471 0.0808 0.4556 + 0.6172 0.9399 1.4380 1.5360 1.6992 1.8461 2.0419 2.3057 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + + k-point # 5 of 10 pool # 1 cpu time: 161.9 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6504 -15.6152 -14.9724 -14.5970 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5086 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9053 2.2766 2.5201 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6499 -15.6152 -14.9729 -14.5971 -14.5688 -14.5366 -6.0698 -4.9418 + -3.0965 -2.8505 -2.6515 -2.4317 -0.5087 -0.1429 0.0005 0.3616 + 0.7407 1.0456 1.1155 1.3359 1.6821 1.9043 2.2763 2.5206 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6499 -15.6152 -14.9729 -14.5971 -14.5688 -14.5366 -6.0698 -4.9418 + -3.0965 -2.8505 -2.6515 -2.4317 -0.5087 -0.1429 0.0005 0.3616 + 0.7407 1.0456 1.1155 1.3359 1.6821 1.9043 2.2763 2.5206 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6619 -15.6135 -14.9620 -14.5946 -14.5662 -14.5353 -6.0880 -4.9441 + -3.0802 -2.8537 -2.6669 -2.4292 -0.4973 -0.1463 -0.0045 0.3531 + 0.7663 1.0477 1.1218 1.3282 1.6776 1.9166 2.2764 2.5179 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6380 -15.6173 -14.9833 -14.5996 -14.5714 -14.5377 -6.0522 -4.9393 + -3.1114 -2.8475 -2.6383 -2.4333 -0.5198 -0.1386 0.0044 0.3695 + 0.7194 1.0407 1.1083 1.3447 1.6841 1.8940 2.2779 2.5216 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6398 -15.6484 -14.9485 -14.5961 -14.5703 -14.5359 -6.1107 -4.8815 + -3.1230 -2.8565 -2.6558 -2.4128 -0.5101 -0.1284 0.0068 0.3647 + 0.7248 1.0364 1.1207 1.3110 1.6769 1.9158 2.2814 2.5275 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6600 -15.5821 -14.9970 -14.5979 -14.5673 -14.5371 -6.0288 -5.0022 + -3.0685 -2.8450 -2.6510 -2.4492 -0.5059 -0.1566 -0.0073 0.3588 + 0.7604 1.0521 1.1100 1.3614 1.6828 1.8959 2.2746 2.5110 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + + k-point # 6 of 10 pool # 1 cpu time: 202.9 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2894 -16.2252 -14.7071 -14.6011 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2047 1.4676 2.2912 2.3213 2.4942 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2892 -16.2248 -14.7078 -14.6012 -14.5665 -14.5305 -6.5137 -3.8673 + -3.7068 -2.9057 -2.8585 -2.1178 -0.2645 -0.2471 0.0658 0.4560 + 0.5328 0.9428 1.0116 1.2056 1.4679 2.2893 2.3225 2.4936 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2892 -16.2248 -14.7078 -14.6012 -14.5665 -14.5305 -6.5137 -3.8673 + -3.7068 -2.9057 -2.8585 -2.1178 -0.2645 -0.2471 0.0658 0.4560 + 0.5328 0.9428 1.0116 1.2056 1.4679 2.2893 2.3225 2.4936 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2925 -16.2378 -14.6874 -14.5987 -14.5663 -14.5283 -6.5443 -3.8386 + -3.7000 -2.9183 -2.8783 -2.1095 -0.2430 -0.2271 0.0546 0.4719 + 0.5337 0.9279 0.9896 1.1885 1.4591 2.3064 2.3359 2.4980 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2861 -16.2117 -14.7279 -14.6037 -14.5669 -14.5324 -6.4836 -3.8958 + -3.7123 -2.8953 -2.8384 -2.1259 -0.2840 -0.2671 0.0769 0.4441 + 0.5300 0.9554 1.0333 1.2212 1.4763 2.2752 2.3055 2.4905 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + cgsolve_all iterations 26 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2994 -16.2145 -14.7088 -14.6007 -14.5658 -14.5306 -6.5138 -3.8793 + -3.6949 -2.9064 -2.8586 -2.1174 -0.2790 -0.2298 0.0653 0.4531 + 0.5304 0.9397 1.0213 1.2025 1.4685 2.2973 2.3056 2.5020 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2984 -16.2157 -14.7068 -14.6013 -14.5674 -14.5302 -6.5137 -3.8792 + -3.6950 -2.9079 -2.8560 -2.1193 -0.2810 -0.2292 0.0642 0.4564 + 0.5378 0.9451 1.0033 1.2066 1.4684 2.2750 2.3447 2.4863 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.66E-07 + + k-point # 7 of 10 pool # 1 cpu time: 242.7 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6027 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4545 1.6590 1.8470 2.2720 2.5411 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2717 -15.7962 -15.2122 -14.6347 -14.6028 -14.5672 -5.7378 -4.7369 + -3.4612 -2.8404 -2.6358 -2.1128 -0.4944 -0.3804 0.0358 0.2634 + 0.6740 0.8001 1.0719 1.4532 1.6585 1.8484 2.2718 2.5411 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2717 -15.7962 -15.2122 -14.6347 -14.6028 -14.5672 -5.7378 -4.7369 + -3.4612 -2.8404 -2.6358 -2.1128 -0.4944 -0.3804 0.0358 0.2634 + 0.6740 0.8001 1.0719 1.4532 1.6585 1.8484 2.2718 2.5411 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2731 -15.7962 -15.2097 -14.6351 -14.6035 -14.5668 -5.7381 -4.7390 + -3.4579 -2.8380 -2.6388 -2.1161 -0.5071 -0.3694 0.0397 0.2740 + 0.6685 0.8007 1.0617 1.4581 1.6707 1.8313 2.2834 2.5354 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2740 -15.7932 -15.2135 -14.6342 -14.6018 -14.5675 -5.7386 -4.7391 + -3.4581 -2.8433 -2.6337 -2.1118 -0.4837 -0.3881 0.0357 0.2476 + 0.6791 0.8026 1.0821 1.4515 1.6472 1.8621 2.2606 2.5467 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2691 -15.7944 -15.2180 -14.6352 -14.6028 -14.5664 -5.7313 -4.7329 + -3.4844 -2.8382 -2.6126 -2.1295 -0.5014 -0.3942 0.0509 0.2630 + 0.6863 0.8005 1.0900 1.4518 1.6615 1.8538 2.2560 2.5337 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2750 -15.7973 -15.2063 -14.6344 -14.6024 -14.5680 -5.7439 -4.7430 + -3.4339 -2.8429 -2.6603 -2.0977 -0.4877 -0.3680 0.0241 0.2622 + 0.6592 0.8029 1.0540 1.4581 1.6545 1.8419 2.2867 2.5481 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.68E-07 + + k-point # 8 of 10 pool # 1 cpu time: 283.9 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2180 -15.7698 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + cgsolve_all iterations 25 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2179 -15.7694 -15.3128 -14.6611 -14.5831 -14.5618 -5.6197 -4.6493 + -3.7863 -2.7265 -2.4559 -2.3451 -0.5957 -0.5704 0.1757 0.5088 + 0.5221 1.0654 1.3518 1.4706 1.7306 1.7816 2.0213 2.4214 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.63E-07 + cgsolve_all iterations 25 anorm= 0.62E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2179 -15.7694 -15.3128 -14.6611 -14.5831 -14.5618 -5.6197 -4.6493 + -3.7863 -2.7265 -2.4559 -2.3451 -0.5957 -0.5704 0.1757 0.5088 + 0.5221 1.0654 1.3518 1.4706 1.7306 1.7816 2.0213 2.4214 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.63E-07 + cgsolve_all iterations 25 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2182 -15.7721 -15.3098 -14.6610 -14.5830 -14.5616 -5.6242 -4.6457 + -3.7852 -2.7276 -2.4565 -2.3443 -0.5925 -0.5733 0.1774 0.5054 + 0.5229 1.0685 1.3484 1.4693 1.7278 1.7852 2.0220 2.4228 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + cgsolve_all iterations 25 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2182 -15.7721 -15.3098 -14.6610 -14.5830 -14.5616 -5.6242 -4.6457 + -3.7852 -2.7276 -2.4565 -2.3443 -0.5925 -0.5733 0.1774 0.5054 + 0.5229 1.0685 1.3484 1.4693 1.7278 1.7852 2.0220 2.4228 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + cgsolve_all iterations 25 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2182 -15.7699 -15.3120 -14.6610 -14.5832 -14.5616 -5.6213 -4.6490 + -3.7844 -2.7283 -2.4539 -2.3456 -0.5927 -0.5732 0.1766 0.5006 + 0.5288 1.0664 1.3488 1.4700 1.7211 1.7925 2.0209 2.4230 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 25 anorm= 0.64E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2182 -15.7699 -15.3120 -14.6610 -14.5832 -14.5616 -5.6213 -4.6490 + -3.7844 -2.7283 -2.4539 -2.3456 -0.5927 -0.5732 0.1766 0.5006 + 0.5288 1.0664 1.3488 1.4700 1.7211 1.7925 2.0209 2.4230 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 25 anorm= 0.64E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + + k-point # 9 of 10 pool # 1 cpu time: 322.2 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6082 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2666 -15.7966 -15.2166 -14.6340 -14.6085 -14.5645 -5.7487 -4.6464 + -3.6154 -2.8106 -2.5964 -2.1209 -0.5351 -0.2711 -0.0693 0.3978 + 0.6043 0.8336 1.0665 1.3769 1.6300 1.9087 2.2810 2.5203 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2849 -15.7814 -15.2124 -14.6330 -14.6079 -14.5635 -5.7563 -4.6553 + -3.6092 -2.8090 -2.5907 -2.1333 -0.5408 -0.2421 -0.0800 0.3944 + 0.5980 0.8449 1.0803 1.3708 1.6261 1.9091 2.2794 2.5218 + cgsolve_all iterations 27 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2901 -15.7790 -15.2084 -14.6335 -14.6073 -14.5634 -5.7561 -4.6747 + -3.5803 -2.8116 -2.5972 -2.1381 -0.5456 -0.2512 -0.0594 0.3838 + 0.6036 0.8493 1.0636 1.3878 1.6379 1.8891 2.2894 2.5187 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2603 -15.8000 -15.2205 -14.6336 -14.6092 -14.5646 -5.7490 -4.6238 + -3.6478 -2.8075 -2.5902 -2.1160 -0.5312 -0.2611 -0.0895 0.4112 + 0.5988 0.8278 1.0810 1.3605 1.6180 1.9289 2.2717 2.5223 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2787 -15.7887 -15.2115 -14.6334 -14.6069 -14.5645 -5.7597 -4.6527 + -3.5957 -2.8114 -2.6112 -2.1106 -0.5289 -0.2477 -0.0842 0.3971 + 0.5858 0.8444 1.0543 1.3692 1.6180 1.9140 2.2895 2.5324 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2716 -15.7899 -15.2180 -14.6340 -14.6093 -14.5635 -5.7445 -4.6470 + -3.6320 -2.8072 -2.5756 -2.1442 -0.5475 -0.2668 -0.0641 0.3974 + 0.6165 0.8335 1.0918 1.3793 1.6386 1.9034 2.2714 2.5078 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.68E-07 + + k-point # 10 of 10 pool # 1 cpu time: 363.0 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5418 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + cgsolve_all iterations 28 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6504 -15.6110 -14.9830 -14.5970 -14.5572 -14.5418 -6.0702 -4.9416 + -3.1014 -2.8510 -2.6679 -2.4040 -0.4814 -0.1676 0.0062 0.3222 + 0.6976 1.1149 1.1379 1.3139 1.7224 1.8599 2.2534 2.5465 + cgsolve_all iterations 28 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6504 -15.6110 -14.9830 -14.5970 -14.5572 -14.5418 -6.0702 -4.9416 + -3.1014 -2.8510 -2.6679 -2.4040 -0.4814 -0.1676 0.0062 0.3222 + 0.6976 1.1149 1.1379 1.3139 1.7224 1.8599 2.2534 2.5465 + cgsolve_all iterations 28 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6622 -15.6101 -14.9704 -14.5947 -14.5562 -14.5397 -6.0883 -4.9439 + -3.0850 -2.8518 -2.6824 -2.4061 -0.4734 -0.1712 0.0035 0.3207 + 0.7251 1.1150 1.1361 1.3095 1.7095 1.8798 2.2582 2.5403 + cgsolve_all iterations 28 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6386 -15.6120 -14.9956 -14.5992 -14.5576 -14.5441 -6.0528 -4.9390 + -3.1165 -2.8509 -2.6558 -2.3998 -0.4880 -0.1632 0.0070 0.3202 + 0.6731 1.1141 1.1411 1.3185 1.7357 1.8393 2.2486 2.5524 + cgsolve_all iterations 28 anorm= 0.65E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 28 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6604 -15.5776 -15.0069 -14.5977 -14.5561 -14.5425 -6.0292 -5.0018 + -3.0736 -2.8463 -2.6670 -2.4214 -0.4770 -0.1845 -0.0023 0.3239 + 0.7150 1.1140 1.1396 1.3381 1.7292 1.8477 2.2524 2.5357 + cgsolve_all iterations 28 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 28 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6403 -15.6443 -14.9592 -14.5962 -14.5577 -14.5411 -6.1111 -4.8813 + -3.1277 -2.8564 -2.6728 -2.3847 -0.4836 -0.1507 0.0135 0.3192 + 0.6820 1.1139 1.1384 1.2895 1.7121 1.8742 2.2566 2.5560 + cgsolve_all iterations 28 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.64E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + + End of magnetic susceptibility calculation + + f-sum rule (1st term): + -47.7256 0.0000 0.0000 + 0.0000 -47.7197 -0.0002 + 0.0000 -0.0001 -47.7279 + + f-sum rule (2nd term): + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + f-sum rule (should be -48.0000): + -47.7256 0.0000 0.0000 + 0.0000 -47.7197 -0.0002 + 0.0000 -0.0001 -47.7279 + + chi_bare pGv (HH) in paratec units: + -14.413681 0.321913 -0.680169 + 0.297708 -14.432937 -0.023045 + -0.679244 -0.008004 -14.378645 + + -14.413681 0.000000 0.000000 + 0.000000 -14.432937 -0.023045 + 0.000000 -0.008004 -14.378645 + + chi_bare vGv (VV) in paratec units: + -13.630791 0.245576 -0.552180 + 0.245585 -13.637687 -0.006926 + -0.552188 -0.006909 -13.623902 + + -13.630791 0.000000 0.000000 + 0.000000 -13.637687 -0.006926 + 0.000000 -0.006909 -13.623902 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + -68.4952 0.0000 0.0000 + 0.0000 -68.5867 -0.1095 + 0.0000 -0.0380 -68.3287 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + -64.7748 0.0000 0.0000 + 0.0000 -64.8076 -0.0329 + 0.0000 -0.0328 -64.7421 + + Contributions to the NMR chemical shifts: ------------------------------- + + Macroscopic shape contribution in ppm: 8.43 + 8.4377 0.0000 0.0000 + 0.0000 8.4490 0.0000 + 0.0000 0.0000 8.4172 + + + Core contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) core sigma: 837.91 + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) core sigma: 837.91 + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) core sigma: 837.91 + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) core sigma: 270.67 + Atom 5 O pos: ( -0.120900 0.716899 1.205013) core sigma: 270.67 + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) core sigma: 270.67 + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) core sigma: 270.67 + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) core sigma: 270.67 + Atom 9 O pos: ( -0.560400 0.463152 0.261653) core sigma: 270.67 + + Bare contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) bare sigma: -27.90 + -27.3066 1.2677 0.3520 + 1.2615 -28.7622 0.2064 + -0.9377 -0.5355 -27.6357 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) bare sigma: -27.90 + -27.3066 -1.2677 -0.3520 + -1.2615 -28.7622 0.2064 + 0.9377 -0.5355 -27.6357 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) bare sigma: -27.90 + -29.5001 -0.0000 0.0000 + -0.0000 -26.5606 -0.4112 + 0.0000 1.0796 -27.6304 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) bare sigma: 23.75 + 17.5255 11.7365 -10.3798 + 11.2931 29.0747 -14.5120 + -11.0012 -14.2499 24.6564 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) bare sigma: 23.74 + 36.4918 -0.3313 17.6870 + -0.8364 10.2200 -1.9715 + 17.5123 -2.5898 24.5047 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) bare sigma: 23.72 + 16.5490 -10.7482 -7.2820 + -11.1951 29.9947 16.0800 + -6.6910 16.3399 24.6115 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) bare sigma: 23.75 + 17.5255 -11.7365 10.3798 + -11.2931 29.0747 -14.5120 + 11.0012 -14.2499 24.6564 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) bare sigma: 23.74 + 36.4918 0.3313 -17.6870 + 0.8364 10.2200 -1.9715 + -17.5123 -2.5898 24.5047 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) bare sigma: 23.72 + 16.5490 10.7482 7.2820 + 11.1951 29.9947 16.0800 + 6.6910 16.3399 24.6115 + + Diamagnetic contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) dia sigma: 5.42 + 5.4144 -0.0120 0.0034 + -0.0120 5.4283 0.0019 + 0.0034 0.0019 5.4158 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) dia sigma: 5.42 + 5.4144 0.0120 -0.0034 + 0.0120 5.4283 0.0019 + -0.0034 0.0019 5.4158 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) dia sigma: 5.42 + 5.4353 0.0000 0.0000 + 0.0000 5.4075 -0.0039 + 0.0000 -0.0039 5.4159 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) dia sigma: 7.73 + 7.6909 0.0714 -0.0797 + 0.0714 7.7581 -0.0893 + -0.0797 -0.0893 7.7271 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) dia sigma: 7.73 + 7.8031 -0.0066 0.1172 + -0.0066 7.6458 -0.0244 + 0.1172 -0.0244 7.7271 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) dia sigma: 7.73 + 7.6794 -0.0648 -0.0375 + -0.0648 7.7696 0.1137 + -0.0375 0.1137 7.7271 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) dia sigma: 7.73 + 7.6909 -0.0714 0.0797 + -0.0714 7.7581 -0.0893 + 0.0797 -0.0893 7.7271 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) dia sigma: 7.73 + 7.8031 0.0066 -0.1172 + 0.0066 7.6458 -0.0244 + -0.1172 -0.0244 7.7271 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) dia sigma: 7.73 + 7.6794 0.0648 0.0375 + 0.0648 7.7696 0.1137 + 0.0375 0.1137 7.7271 + + Paramagnetic contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) para sigma: -383.68 + -382.8945 -0.5166 5.9615 + -0.6231 -382.4226 3.3575 + -10.5441 -6.0915 -385.7209 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) para sigma: -383.68 + -382.8945 0.5166 -5.9615 + 0.6231 -382.4226 3.3575 + 10.5441 -6.0915 -385.7209 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) para sigma: -383.52 + -381.9745 0.0000 0.0000 + 0.0000 -383.0281 -6.8324 + 0.0000 12.2306 -385.5684 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) para sigma: -87.04 + -92.0739 9.9121 -8.8356 + 9.5737 -82.8082 -12.6793 + -9.3853 -12.4320 -86.2274 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) para sigma: -87.06 + -76.4073 -0.5228 15.3418 + -0.9131 -98.4029 -1.5184 + 15.1786 -2.0718 -86.3711 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) para sigma: -87.06 + -93.2786 -8.8880 -6.4803 + -9.2355 -81.6376 13.8558 + -5.9481 14.0829 -86.2563 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) para sigma: -87.04 + -92.0739 -9.9121 8.8356 + -9.5737 -82.8082 -12.6793 + 9.3853 -12.4320 -86.2274 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) para sigma: -87.06 + -76.4073 0.5228 -15.3418 + 0.9131 -98.4029 -1.5184 + -15.1786 -2.0718 -86.3711 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) para sigma: -87.06 + -93.2786 8.8880 6.4803 + 9.2355 -81.6376 13.8558 + 5.9481 14.0829 -86.2563 + + + Total NMR chemical shifts in ppm: --------------------------------------- + (adopting the Simpson convention for anisotropy and asymmetry)----------- + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.19 + 441.5637 0.7391 6.3169 + 0.6264 440.6051 3.5659 + -11.4784 -6.6251 438.3891 + + Si 1 anisotropy: -5.27 eta: -0.9612 + Si 1 sigma_11= 440.25 axis=( -0.497394 0.867220 -0.022991) + Si 1 sigma_22= 443.63 axis=( -0.758607 -0.421937 0.496473) + Si 1 sigma_33= 436.67 axis=( 0.420850 0.264384 0.867748) + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.19 + 441.5637 -0.7391 -6.3169 + -0.6264 440.6051 3.5659 + 11.4784 -6.6251 438.3891 + + Si 2 anisotropy: -5.27 eta: -0.9612 + Si 2 sigma_11= 440.25 axis=( -0.497394 -0.867220 0.022991) + Si 2 sigma_22= 443.63 axis=( 0.758607 -0.421937 0.496473) + Si 2 sigma_33= 436.67 axis=( -0.420850 0.264384 0.867748) + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.35 + 440.3112 -0.0000 0.0000 + -0.0000 442.1805 -7.2475 + 0.0000 13.3064 438.5469 + + Si 3 anisotropy: 5.32 eta: -0.9803 + Si 3 sigma_11= 440.31 axis=( 1.000000 -0.000000 0.000000) + Si 3 sigma_22= 436.83 axis=( 0.000000 0.492790 -0.870148) + Si 3 sigma_33= 443.90 axis=( 0.000000 0.870148 0.492790) + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.54 + 212.2490 21.7201 -19.2951 + 20.9383 233.1424 -27.2806 + -20.4662 -26.7712 225.2421 + + O 4 anisotropy: 71.14 eta: -0.0955 + O 4 sigma_11= 202.10 axis=( -0.195153 0.716816 0.669395) + O 4 sigma_22= 197.57 axis=( 0.874215 -0.182257 0.450034) + O 4 sigma_33= 270.97 axis=( -0.444594 -0.673021 0.591083) + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.51 + 246.9941 -0.8607 33.1461 + -1.7561 198.5808 -3.5143 + 32.8081 -4.6860 224.9467 + + O 5 anisotropy: 71.10 eta: -0.1229 + O 5 sigma_11= 202.72 axis=( -0.523353 -0.510362 0.682372) + O 5 sigma_22= 196.89 axis=( -0.265996 0.858629 0.438181) + O 5 sigma_33= 270.91 axis=( 0.809536 -0.047815 0.585120) + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.49 + 210.0563 -19.7010 -13.7999 + -20.4955 235.2444 30.0495 + -12.6766 30.5365 225.1683 + + O 6 anisotropy: 70.36 eta: -0.1171 + O 6 sigma_11= 202.78 axis=( 0.717229 -0.183325 0.672291) + O 6 sigma_22= 197.29 axis=( -0.591284 -0.670624 0.447936) + O 6 sigma_33= 270.39 axis=( -0.368736 0.718788 0.589388) + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.54 + 212.2490 -21.7201 19.2951 + -20.9383 233.1424 -27.2806 + 20.4662 -26.7712 225.2421 + + O 7 anisotropy: 71.14 eta: -0.0955 + O 7 sigma_11= 202.10 axis=( 0.195153 0.716816 0.669395) + O 7 sigma_22= 197.57 axis=( 0.874215 0.182257 -0.450034) + O 7 sigma_33= 270.97 axis=( 0.444594 -0.673021 0.591083) + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.51 + 246.9941 0.8607 -33.1461 + 1.7561 198.5808 -3.5143 + -32.8081 -4.6860 224.9467 + + O 8 anisotropy: 71.10 eta: -0.1229 + O 8 sigma_11= 202.72 axis=( 0.523353 -0.510362 0.682372) + O 8 sigma_22= 196.89 axis=( -0.265996 -0.858629 -0.438181) + O 8 sigma_33= 270.91 axis=( -0.809536 -0.047815 0.585120) + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.49 + 210.0563 19.7010 13.7999 + 20.4955 235.2444 30.0495 + 12.6766 30.5365 225.1683 + + O 9 anisotropy: 70.36 eta: -0.1171 + O 9 sigma_11= 202.78 axis=( -0.717229 -0.183325 0.672291) + O 9 sigma_22= 197.29 axis=( -0.591284 0.670624 -0.447936) + O 9 sigma_33= 270.39 axis=( 0.368736 0.718788 0.589388) + + Initialization: + gipaw_setup : 0.14s CPU 0.14s WALL ( 1 calls) + + Linear response + greenf : 312.14s CPU 312.90s WALL ( 210 calls) + cgsolve : 310.82s CPU 311.58s WALL ( 210 calls) + ch_psi : 301.74s CPU 302.43s WALL ( 5581 calls) + h_psiq : 279.63s CPU 280.22s WALL ( 5581 calls) + + Apply operators + h_psi : 314.16s CPU 314.90s WALL ( 6498 calls) + apply_vel : 2.50s CPU 2.60s WALL ( 210 calls) + + Induced current + j_para : 36.95s CPU 37.01s WALL ( 120 calls) + biot_savart : 0.02s CPU 0.02s WALL ( 1 calls) + + Other routines + + General routines + calbec : 13.24s CPU 13.28s WALL ( 18630 calls) + fft : 0.03s CPU 0.03s WALL ( 29 calls) + fftw : 307.56s CPU 308.26s WALL ( 341066 calls) + davcio : 0.05s CPU 0.07s WALL ( 160 calls) + + Parallel routines + + Plugins + + + GIPAW : 6m42.36s CPU 6m43.89s WALL + + + This run was terminated on: 11:21: 0 12Apr2021 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu b/tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu new file mode 100644 index 0000000..b28063e --- /dev/null +++ b/tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu @@ -0,0 +1,1455 @@ + + Program GIPAW v.6.7MaX starts on 12Apr2021 at 11:21:14 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + + ***** This is GIPAW git revision 730e98ffa6362d6e6caca29e6de14ccf643ffb21 ***** + ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** + ***** in publications or presentations arising from this work. ***** + + Parallelizing q-star over 1 images + + Reading xml data from directory: + + /tmp/ceresoli/quartz.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 296 296 90 9074 9074 1534 + Max 298 298 91 9075 9075 1539 + Sum 1189 1189 361 36297 36297 6145 + + Reading collected, re-writing distributed wavefunctions + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + GIPAW projectors ----------------------------------------------- + atom= Si l=0 rc= 2.0000 rs= 1.3333 + atom= Si l=0 rc= 2.0000 rs= 1.3333 + atom= Si l=1 rc= 2.0000 rs= 1.3333 + atom= Si l=1 rc= 2.0000 rs= 1.3333 + atom= Si l=2 rc= 2.0000 rs= 1.3333 + atom= Si l=2 rc= 2.0000 rs= 1.3333 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99854623 + projs nearly linearly dependent: l=2 n1,n2= 1, 2 s= 0.99998260 + + atom= O l=0 rc= 1.4500 rs= 0.9667 + atom= O l=0 rc= 1.4500 rs= 0.9667 + atom= O l=1 rc= 1.4500 rs= 0.9667 + atom= O l=1 rc= 1.4500 rs= 0.9667 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= -0.99382826 + ----------------------------------------------------------------- + + GIPAW integrals: ------------------------------------------- + Atom i/j nmr_para nmr_dia epr_rmc epr_para epr_dia + Si 1 1 0.12E+04 0.28E+00 0.91E+01 0.33E+05 0.89E+01 + Si 2 1 -0.12E+04 -0.22E+00 -0.93E+01 -0.33E+05 -0.87E+01 + Si 2 2 0.12E+04 0.12E+00 0.94E+01 0.34E+05 0.86E+01 + Si 3 3 0.14E+02 0.32E+00 0.78E+01 0.36E+03 0.89E+01 + Si 4 3 0.14E+02 0.31E+00 0.79E+01 0.36E+03 0.88E+01 + Si 4 4 0.14E+02 0.30E+00 0.79E+01 0.37E+03 0.88E+01 + Si 5 5 0.13E+00 0.19E-01 0.20E+00 0.40E+01 0.39E+00 + Si 6 5 0.13E+00 0.19E-01 0.20E+00 0.41E+01 0.40E+00 + Si 6 6 0.13E+00 0.20E-01 0.21E+00 0.42E+01 0.41E+00 + O 1 1 0.94E+03 0.22E+00 0.82E+01 0.16E+05 0.59E+01 + O 2 1 -0.11E+04 -0.25E+00 -0.99E+01 -0.19E+05 -0.75E+01 + O 2 2 0.13E+04 0.29E+00 0.12E+02 0.22E+05 0.97E+01 + O 3 3 0.43E+01 0.13E+00 0.12E+01 0.98E+02 0.24E+01 + O 4 3 -0.53E+01 -0.19E+00 -0.16E+01 -0.12E+03 -0.33E+01 + O 4 4 0.64E+01 0.26E+00 0.23E+01 0.14E+03 0.45E+01 + ------------------------------------------------------------ + + alpha_pv= 38.4056 eV + + Number of occupied bands for each k-point: + k-point: 1 nbnd_occ= 24 + k-point: 2 nbnd_occ= 24 + k-point: 3 nbnd_occ= 24 + k-point: 4 nbnd_occ= 24 + k-point: 5 nbnd_occ= 24 + k-point: 6 nbnd_occ= 24 + k-point: 7 nbnd_occ= 24 + k-point: 8 nbnd_occ= 24 + k-point: 9 nbnd_occ= 24 + k-point: 10 nbnd_occ= 24 + + + q-space interpolation up to 55.00 Rydberg + + GIPAW job: nmr + NMR macroscopic correction: yes + 0.6667 0.0000 0.0000 + 0.0000 0.6667 0.0000 + 0.0000 0.0000 0.6667 + + + Largest allocated arrays est. size (Mb) dimensions + KS wavefunctions at k 0.42 Mb ( 1151, 24) + KS wavefunctions at k+q 0.42 Mb ( 1151, 24) + First-order wavefunctions 4.22 Mb ( 1151, 24, 10) + Charge/spin density 0.19 Mb ( 24300, 1) + Induced current 1.67 Mb ( 24300, 3,3,1) + Induced magnetic field 1.67 Mb ( 24300, 3,3,1) + NL pseudopotentials 0.32 Mb ( 1151, 18) + GIPAW NL terms 1.79 Mb ( 1151, 102) + + Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13 + Starting from scratch + k-point # 1 of 10 pool # 1 cpu time: 0.4 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.4851 -15.6564 -15.1196 -14.6187 -14.5890 -14.5524 -5.8738 -4.8572 + -3.3293 -2.8268 -2.5853 -2.3019 -0.5554 -0.1427 0.0171 0.2806 + 0.5785 1.0055 1.1227 1.4043 1.6619 1.8323 2.2574 2.5515 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5219 -15.6424 -15.0924 -14.6151 -14.5842 -14.5498 -5.9088 -4.8836 + -3.2770 -2.8298 -2.5891 -2.3379 -0.5510 -0.1428 0.0350 0.2909 + 0.5843 1.0340 1.1151 1.3970 1.6872 1.8194 2.2576 2.5521 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 28 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5033 -15.6502 -15.1044 -14.6173 -14.5877 -14.5507 -5.8903 -4.8712 + -3.3021 -2.8265 -2.5874 -2.3234 -0.5581 -0.1426 0.0310 0.2938 + 0.5825 1.0163 1.1079 1.4063 1.6761 1.8214 2.2649 2.5474 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5035 -15.6480 -15.1084 -14.6167 -14.5855 -14.5516 -5.8907 -4.8712 + -3.3027 -2.8302 -2.5871 -2.3163 -0.5496 -0.1415 0.0238 0.2736 + 0.5797 1.0233 1.1288 1.3983 1.6714 1.8294 2.2504 2.5564 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.4949 -15.6715 -15.0927 -14.6161 -14.5874 -14.5510 -5.9130 -4.8315 + -3.3300 -2.8277 -2.5713 -2.3259 -0.5587 -0.1275 0.0178 0.2774 + 0.5875 1.0256 1.1162 1.3992 1.6833 1.8239 2.2500 2.5520 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5119 -15.6270 -15.1197 -14.6179 -14.5858 -14.5512 -5.8687 -4.9096 + -3.2755 -2.8291 -2.6038 -2.3141 -0.5479 -0.1578 0.0364 0.2932 + 0.5728 1.0135 1.1230 1.4034 1.6678 1.8235 2.2671 2.5505 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + + k-point # 2 of 10 pool # 1 cpu time: 21.6 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2079 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5478 2.0768 2.2321 2.3884 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2475 -16.0444 -14.9705 -14.6289 -14.5731 -14.5605 -6.1070 -4.1991 + -3.8087 -2.7435 -2.6794 -2.2336 -0.4932 -0.4072 0.2265 0.2456 + 0.5983 1.0292 1.2050 1.4052 1.5577 2.0568 2.2182 2.3767 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.65E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2560 -16.0850 -14.9145 -14.6234 -14.5712 -14.5547 -6.1963 -4.1281 + -3.7903 -2.7690 -2.7167 -2.2099 -0.4554 -0.3846 0.1897 0.2823 + 0.5852 1.0320 1.1600 1.3692 1.5381 2.0972 2.2456 2.3996 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2518 -16.0645 -14.9429 -14.6263 -14.5722 -14.5575 -6.1513 -4.1644 + -3.7990 -2.7573 -2.6961 -2.2219 -0.4749 -0.3974 0.2076 0.2652 + 0.5909 1.0324 1.1826 1.3872 1.5482 2.0766 2.2300 2.3898 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2518 -16.0645 -14.9429 -14.6263 -14.5722 -14.5575 -6.1513 -4.1644 + -3.7990 -2.7573 -2.6961 -2.2219 -0.4749 -0.3974 0.2076 0.2652 + 0.5909 1.0324 1.1826 1.3872 1.5482 2.0766 2.2300 2.3898 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2542 -16.0621 -14.9427 -14.6260 -14.5724 -14.5575 -6.1515 -4.1675 + -3.7960 -2.7584 -2.6948 -2.2224 -0.4777 -0.3926 0.2052 0.2655 + 0.5919 1.0315 1.1823 1.3869 1.5494 2.0726 2.2345 2.3893 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2542 -16.0621 -14.9427 -14.6260 -14.5724 -14.5575 -6.1515 -4.1675 + -3.7960 -2.7584 -2.6948 -2.2224 -0.4777 -0.3926 0.2052 0.2655 + 0.5919 1.0315 1.1823 1.3869 1.5494 2.0726 2.2345 2.3893 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + + k-point # 3 of 10 pool # 1 cpu time: 42.3 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2870 -15.7734 -15.2228 -14.6295 -14.6058 -14.5644 -5.7567 -4.6570 + -3.6088 -2.8178 -2.5855 -2.1190 -0.5044 -0.2623 -0.1026 0.3357 + 0.6094 0.8528 1.1817 1.3199 1.5859 1.9736 2.2099 2.5521 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2690 -15.7884 -15.2270 -14.6305 -14.6064 -14.5654 -5.7492 -4.6482 + -3.6149 -2.8198 -2.5905 -2.1068 -0.4944 -0.2979 -0.0896 0.3356 + 0.6223 0.8371 1.1618 1.3326 1.5893 1.9754 2.2097 2.5511 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2926 -15.7694 -15.2210 -14.6295 -14.6043 -14.5647 -5.7567 -4.6766 + -3.5801 -2.8230 -2.5898 -2.1211 -0.5017 -0.2753 -0.0865 0.3127 + 0.6182 0.8586 1.1733 1.3377 1.5881 1.9668 2.2076 2.5553 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2624 -15.7930 -15.2292 -14.6304 -14.6079 -14.5653 -5.7494 -4.6254 + -3.6472 -2.8147 -2.5862 -2.1039 -0.4971 -0.2839 -0.1064 0.3584 + 0.6136 0.8309 1.1710 1.3147 1.5846 1.9859 2.2093 2.5484 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2741 -15.7811 -15.2292 -14.6299 -14.6075 -14.5645 -5.7449 -4.6490 + -3.6312 -2.8168 -2.5703 -2.1288 -0.5096 -0.2911 -0.0842 0.3383 + 0.6214 0.8516 1.1865 1.3343 1.5918 1.9778 2.1912 2.5425 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2808 -15.7811 -15.2213 -14.6302 -14.6046 -14.5656 -5.7602 -4.6543 + -3.5955 -2.8201 -2.6054 -2.0971 -0.4890 -0.2708 -0.1076 0.3338 + 0.6092 0.8390 1.1581 1.3193 1.5821 1.9738 2.2255 2.5602 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + + k-point # 4 of 10 pool # 1 cpu time: 63.5 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5296 1.6880 1.8700 2.0346 2.3013 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + cgsolve_all iterations 25 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2114 -15.8117 -15.2628 -14.6548 -14.5855 -14.5782 -5.6321 -4.5931 + -3.8697 -2.6597 -2.5197 -2.3417 -0.6233 -0.4422 0.0829 0.4417 + 0.6285 0.9358 1.4367 1.5303 1.6791 1.8840 2.0455 2.2951 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2099 -15.7857 -15.2930 -14.6573 -14.5862 -14.5771 -5.5911 -4.6349 + -3.8639 -2.6641 -2.5023 -2.3494 -0.6292 -0.4532 0.0825 0.4683 + 0.6136 0.9375 1.4495 1.5281 1.6971 1.8551 2.0255 2.3082 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + cgsolve_all iterations 25 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2133 -15.8157 -15.2583 -14.6550 -14.5850 -14.5753 -5.6479 -4.5861 + -3.8568 -2.6730 -2.5128 -2.3391 -0.6196 -0.4582 0.1010 0.4412 + 0.6141 0.9570 1.4210 1.5167 1.6815 1.8782 2.0405 2.3207 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2079 -15.7807 -15.2986 -14.6572 -14.5869 -14.5800 -5.5723 -4.6445 + -3.8771 -2.6505 -2.5093 -2.3522 -0.6330 -0.4352 0.0623 0.4696 + 0.6285 0.9150 1.4667 1.5424 1.6943 1.8627 2.0286 2.2810 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + cgsolve_all iterations 25 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2106 -15.7989 -15.2774 -14.6563 -14.5866 -14.5771 -5.6110 -4.6147 + -3.8666 -2.6625 -2.5086 -2.3474 -0.6267 -0.4465 0.0822 0.4537 + 0.6266 0.9314 1.4449 1.5227 1.6812 1.8913 2.0284 2.2990 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 25 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2110 -15.7977 -15.2788 -14.6558 -14.5862 -14.5774 -5.6111 -4.6150 + -3.8661 -2.6651 -2.5076 -2.3450 -0.6259 -0.4471 0.0808 0.4556 + 0.6172 0.9399 1.4380 1.5360 1.6992 1.8461 2.0419 2.3057 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + + k-point # 5 of 10 pool # 1 cpu time: 85.1 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5086 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9053 2.2766 2.5201 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6499 -15.6152 -14.9729 -14.5971 -14.5688 -14.5366 -6.0698 -4.9418 + -3.0965 -2.8505 -2.6515 -2.4317 -0.5087 -0.1429 0.0005 0.3616 + 0.7407 1.0456 1.1155 1.3359 1.6821 1.9043 2.2763 2.5205 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6499 -15.6152 -14.9729 -14.5971 -14.5688 -14.5366 -6.0698 -4.9418 + -3.0965 -2.8505 -2.6515 -2.4317 -0.5087 -0.1429 0.0005 0.3616 + 0.7407 1.0456 1.1155 1.3359 1.6821 1.9043 2.2763 2.5205 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6619 -15.6135 -14.9620 -14.5946 -14.5662 -14.5353 -6.0880 -4.9441 + -3.0802 -2.8537 -2.6669 -2.4292 -0.4973 -0.1463 -0.0045 0.3531 + 0.7663 1.0477 1.1218 1.3282 1.6776 1.9166 2.2764 2.5179 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6380 -15.6173 -14.9833 -14.5996 -14.5714 -14.5377 -6.0522 -4.9393 + -3.1114 -2.8475 -2.6383 -2.4333 -0.5198 -0.1386 0.0044 0.3695 + 0.7194 1.0407 1.1083 1.3447 1.6841 1.8940 2.2779 2.5215 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6398 -15.6484 -14.9485 -14.5961 -14.5703 -14.5359 -6.1107 -4.8815 + -3.1230 -2.8565 -2.6558 -2.4128 -0.5101 -0.1285 0.0068 0.3647 + 0.7248 1.0364 1.1207 1.3110 1.6769 1.9158 2.2814 2.5274 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + eigenvalues at k+q: + -16.6600 -15.5821 -14.9970 -14.5979 -14.5673 -14.5372 -6.0288 -5.0022 + -3.0685 -2.8450 -2.6510 -2.4492 -0.5059 -0.1566 -0.0073 0.3588 + 0.7604 1.0521 1.1100 1.3614 1.6828 1.8959 2.2746 2.5110 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + + k-point # 6 of 10 pool # 1 cpu time: 107.8 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2912 2.3213 2.4942 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2892 -16.2248 -14.7078 -14.6012 -14.5665 -14.5305 -6.5137 -3.8674 + -3.7068 -2.9057 -2.8585 -2.1178 -0.2645 -0.2471 0.0658 0.4559 + 0.5328 0.9428 1.0116 1.2056 1.4679 2.2893 2.3224 2.4936 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2892 -16.2248 -14.7078 -14.6012 -14.5665 -14.5305 -6.5137 -3.8674 + -3.7068 -2.9057 -2.8585 -2.1178 -0.2645 -0.2471 0.0658 0.4559 + 0.5328 0.9428 1.0116 1.2056 1.4679 2.2893 2.3224 2.4936 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2925 -16.2378 -14.6874 -14.5987 -14.5663 -14.5283 -6.5443 -3.8386 + -3.7000 -2.9183 -2.8783 -2.1095 -0.2430 -0.2271 0.0546 0.4719 + 0.5337 0.9279 0.9896 1.1885 1.4591 2.3064 2.3359 2.4980 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2861 -16.2118 -14.7279 -14.6037 -14.5669 -14.5324 -6.4836 -3.8958 + -3.7123 -2.8953 -2.8384 -2.1259 -0.2840 -0.2671 0.0769 0.4441 + 0.5300 0.9554 1.0333 1.2212 1.4763 2.2752 2.3055 2.4905 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + cgsolve_all iterations 26 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2994 -16.2145 -14.7088 -14.6007 -14.5658 -14.5306 -6.5138 -3.8793 + -3.6949 -2.9064 -2.8586 -2.1174 -0.2790 -0.2298 0.0653 0.4531 + 0.5304 0.9397 1.0212 1.2024 1.4684 2.2973 2.3056 2.5020 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + eigenvalues at k+q: + -16.2984 -16.2157 -14.7068 -14.6013 -14.5674 -14.5302 -6.5137 -3.8792 + -3.6950 -2.9079 -2.8560 -2.1193 -0.2810 -0.2292 0.0642 0.4564 + 0.5378 0.9451 1.0033 1.2066 1.4684 2.2750 2.3447 2.4863 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.66E-07 + + k-point # 7 of 10 pool # 1 cpu time: 130.2 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6027 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4545 1.6590 1.8470 2.2720 2.5411 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2717 -15.7962 -15.2122 -14.6347 -14.6028 -14.5672 -5.7378 -4.7369 + -3.4612 -2.8404 -2.6358 -2.1128 -0.4944 -0.3805 0.0358 0.2634 + 0.6740 0.8001 1.0719 1.4532 1.6585 1.8484 2.2718 2.5410 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2717 -15.7962 -15.2122 -14.6347 -14.6028 -14.5672 -5.7378 -4.7369 + -3.4612 -2.8404 -2.6358 -2.1128 -0.4944 -0.3805 0.0358 0.2634 + 0.6740 0.8001 1.0719 1.4532 1.6585 1.8484 2.2718 2.5410 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2731 -15.7962 -15.2097 -14.6351 -14.6035 -14.5668 -5.7381 -4.7390 + -3.4579 -2.8380 -2.6388 -2.1161 -0.5071 -0.3694 0.0397 0.2740 + 0.6685 0.8007 1.0617 1.4581 1.6707 1.8313 2.2834 2.5354 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2740 -15.7932 -15.2136 -14.6342 -14.6018 -14.5675 -5.7386 -4.7391 + -3.4581 -2.8433 -2.6337 -2.1118 -0.4837 -0.3881 0.0357 0.2476 + 0.6791 0.8026 1.0821 1.4515 1.6471 1.8621 2.2606 2.5466 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2691 -15.7944 -15.2180 -14.6353 -14.6028 -14.5664 -5.7313 -4.7329 + -3.4844 -2.8382 -2.6126 -2.1295 -0.5014 -0.3942 0.0508 0.2630 + 0.6863 0.8005 1.0900 1.4518 1.6615 1.8537 2.2559 2.5337 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + eigenvalues at k+q: + -16.2750 -15.7973 -15.2063 -14.6344 -14.6024 -14.5680 -5.7439 -4.7430 + -3.4339 -2.8429 -2.6603 -2.0977 -0.4877 -0.3680 0.0241 0.2622 + 0.6592 0.8028 1.0540 1.4581 1.6545 1.8419 2.2867 2.5481 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.68E-07 + + k-point # 8 of 10 pool # 1 cpu time: 151.3 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7273 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + cgsolve_all iterations 25 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7273 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2179 -15.7695 -15.3128 -14.6611 -14.5831 -14.5618 -5.6197 -4.6493 + -3.7863 -2.7265 -2.4559 -2.3451 -0.5957 -0.5704 0.1757 0.5088 + 0.5221 1.0654 1.3518 1.4706 1.7306 1.7816 2.0213 2.4214 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.63E-07 + cgsolve_all iterations 25 anorm= 0.62E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7273 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2179 -15.7695 -15.3128 -14.6611 -14.5831 -14.5618 -5.6197 -4.6493 + -3.7863 -2.7265 -2.4559 -2.3451 -0.5957 -0.5704 0.1757 0.5088 + 0.5221 1.0654 1.3518 1.4706 1.7306 1.7816 2.0213 2.4214 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.63E-07 + cgsolve_all iterations 25 anorm= 0.62E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7273 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2182 -15.7721 -15.3098 -14.6610 -14.5831 -14.5616 -5.6242 -4.6457 + -3.7852 -2.7276 -2.4565 -2.3443 -0.5925 -0.5733 0.1774 0.5054 + 0.5229 1.0685 1.3484 1.4693 1.7278 1.7852 2.0220 2.4228 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + cgsolve_all iterations 25 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7273 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2182 -15.7721 -15.3098 -14.6610 -14.5831 -14.5616 -5.6242 -4.6457 + -3.7852 -2.7276 -2.4565 -2.3443 -0.5925 -0.5733 0.1774 0.5054 + 0.5229 1.0685 1.3484 1.4693 1.7278 1.7852 2.0220 2.4228 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + cgsolve_all iterations 25 anorm= 0.64E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7273 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2182 -15.7699 -15.3120 -14.6610 -14.5832 -14.5616 -5.6213 -4.6490 + -3.7844 -2.7283 -2.4539 -2.3456 -0.5927 -0.5732 0.1766 0.5006 + 0.5288 1.0664 1.3488 1.4700 1.7211 1.7925 2.0209 2.4230 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 25 anorm= 0.64E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7273 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + eigenvalues at k+q: + -16.2182 -15.7699 -15.3120 -14.6610 -14.5832 -14.5616 -5.6213 -4.6490 + -3.7844 -2.7283 -2.4539 -2.3456 -0.5927 -0.5732 0.1766 0.5006 + 0.5288 1.0664 1.3488 1.4700 1.7211 1.7925 2.0209 2.4230 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 25 anorm= 0.64E-07 + cgsolve_all iterations 25 anorm= 0.65E-07 + + k-point # 9 of 10 pool # 1 cpu time: 171.7 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6082 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2666 -15.7966 -15.2166 -14.6340 -14.6085 -14.5645 -5.7488 -4.6464 + -3.6154 -2.8106 -2.5964 -2.1209 -0.5351 -0.2711 -0.0693 0.3977 + 0.6043 0.8336 1.0665 1.3769 1.6300 1.9087 2.2810 2.5203 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2849 -15.7814 -15.2124 -14.6330 -14.6079 -14.5635 -5.7563 -4.6553 + -3.6092 -2.8090 -2.5907 -2.1333 -0.5408 -0.2421 -0.0800 0.3944 + 0.5980 0.8449 1.0803 1.3708 1.6261 1.9091 2.2794 2.5217 + cgsolve_all iterations 27 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2901 -15.7790 -15.2084 -14.6335 -14.6073 -14.5634 -5.7561 -4.6747 + -3.5803 -2.8116 -2.5972 -2.1381 -0.5456 -0.2512 -0.0594 0.3838 + 0.6036 0.8493 1.0636 1.3878 1.6379 1.8891 2.2894 2.5186 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2603 -15.8000 -15.2205 -14.6336 -14.6092 -14.5646 -5.7490 -4.6238 + -3.6478 -2.8075 -2.5902 -2.1160 -0.5312 -0.2611 -0.0895 0.4112 + 0.5988 0.8278 1.0810 1.3605 1.6180 1.9288 2.2717 2.5223 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2787 -15.7887 -15.2115 -14.6334 -14.6069 -14.5645 -5.7597 -4.6527 + -3.5957 -2.8114 -2.6112 -2.1106 -0.5289 -0.2477 -0.0842 0.3971 + 0.5858 0.8444 1.0543 1.3692 1.6180 1.9140 2.2894 2.5324 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + eigenvalues at k+q: + -16.2716 -15.7899 -15.2180 -14.6340 -14.6093 -14.5636 -5.7445 -4.6470 + -3.6320 -2.8072 -2.5756 -2.1442 -0.5475 -0.2668 -0.0641 0.3974 + 0.6165 0.8335 1.0918 1.3793 1.6386 1.9034 2.2713 2.5078 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.68E-07 + + k-point # 10 of 10 pool # 1 cpu time: 192.9 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 4.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + cgsolve_all iterations 28 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6504 -15.6110 -14.9830 -14.5971 -14.5572 -14.5418 -6.0702 -4.9416 + -3.1014 -2.8510 -2.6679 -2.4040 -0.4814 -0.1676 0.0062 0.3222 + 0.6976 1.1149 1.1379 1.3139 1.7224 1.8599 2.2534 2.5465 + cgsolve_all iterations 28 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6504 -15.6110 -14.9830 -14.5971 -14.5572 -14.5418 -6.0702 -4.9416 + -3.1014 -2.8510 -2.6679 -2.4040 -0.4814 -0.1676 0.0062 0.3222 + 0.6976 1.1149 1.1379 1.3139 1.7224 1.8599 2.2534 2.5465 + cgsolve_all iterations 28 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6623 -15.6101 -14.9704 -14.5947 -14.5562 -14.5397 -6.0883 -4.9439 + -3.0850 -2.8518 -2.6824 -2.4061 -0.4734 -0.1712 0.0035 0.3207 + 0.7251 1.1150 1.1361 1.3095 1.7095 1.8798 2.2582 2.5403 + cgsolve_all iterations 28 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6386 -15.6120 -14.9956 -14.5992 -14.5576 -14.5441 -6.0528 -4.9390 + -3.1165 -2.8509 -2.6558 -2.3998 -0.4880 -0.1632 0.0070 0.3202 + 0.6731 1.1141 1.1411 1.3185 1.7357 1.8393 2.2486 2.5524 + cgsolve_all iterations 28 anorm= 0.65E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 28 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6604 -15.5776 -15.0069 -14.5977 -14.5561 -14.5425 -6.0292 -5.0018 + -3.0736 -2.8463 -2.6670 -2.4214 -0.4770 -0.1845 -0.0023 0.3239 + 0.7150 1.1140 1.1396 1.3381 1.7292 1.8477 2.2524 2.5357 + cgsolve_all iterations 28 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 28 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + eigenvalues at k+q: + -16.6403 -15.6443 -14.9592 -14.5962 -14.5577 -14.5412 -6.1111 -4.8813 + -3.1277 -2.8564 -2.6728 -2.3847 -0.4836 -0.1507 0.0135 0.3192 + 0.6820 1.1139 1.1384 1.2895 1.7121 1.8742 2.2566 2.5559 + cgsolve_all iterations 28 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.64E-07 + cgsolve_all iterations 28 anorm= 0.70E-07 + + End of magnetic susceptibility calculation + + f-sum rule (1st term): + -47.7256 0.0000 0.0000 + 0.0000 -47.7197 -0.0002 + 0.0000 -0.0001 -47.7279 + + f-sum rule (2nd term): + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + f-sum rule (should be -48.0000): + -47.7256 0.0000 0.0000 + 0.0000 -47.7197 -0.0002 + 0.0000 -0.0001 -47.7279 + + chi_bare pGv (HH) in paratec units: + -14.389248 0.321596 -0.680316 + 0.297398 -14.410072 -0.024890 + -0.679405 -0.010071 -14.355758 + + -14.389248 0.000000 0.000000 + 0.000000 -14.410072 -0.024890 + 0.000000 -0.010071 -14.355758 + + chi_bare vGv (VV) in paratec units: + -13.600521 0.245356 -0.552308 + 0.245357 -13.608693 -0.008438 + -0.552315 -0.008492 -13.594923 + + -13.600521 0.000000 0.000000 + 0.000000 -13.608693 -0.008438 + 0.000000 -0.008492 -13.594923 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + -68.3791 0.0000 0.0000 + 0.0000 -68.4780 -0.1183 + 0.0000 -0.0479 -68.2199 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + -64.6310 0.0000 0.0000 + 0.0000 -64.6698 -0.0401 + 0.0000 -0.0404 -64.6044 + + Contributions to the NMR chemical shifts: ------------------------------- + + Macroscopic shape contribution in ppm: 8.42 + 8.4234 0.0000 0.0000 + 0.0000 8.4356 0.0000 + 0.0000 0.0000 8.4038 + + + Core contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) core sigma: 837.91 + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) core sigma: 837.91 + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) core sigma: 837.91 + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) core sigma: 270.67 + Atom 5 O pos: ( -0.120900 0.716899 1.205013) core sigma: 270.67 + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) core sigma: 270.67 + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) core sigma: 270.67 + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) core sigma: 270.67 + Atom 9 O pos: ( -0.560400 0.463152 0.261653) core sigma: 270.67 + + Bare contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) bare sigma: -27.90 + -27.3066 1.2677 0.3520 + 1.2615 -28.7622 0.2064 + -0.9377 -0.5355 -27.6357 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) bare sigma: -27.90 + -27.3066 -1.2677 -0.3520 + -1.2615 -28.7622 0.2064 + 0.9377 -0.5355 -27.6357 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) bare sigma: -27.90 + -29.5001 -0.0000 0.0000 + 0.0000 -26.5606 -0.4112 + 0.0000 1.0796 -27.6305 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) bare sigma: 23.75 + 17.5257 11.7366 -10.3798 + 11.2932 29.0749 -14.5120 + -11.0012 -14.2499 24.6565 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) bare sigma: 23.74 + 36.4919 -0.3313 17.6870 + -0.8364 10.2201 -1.9715 + 17.5123 -2.5898 24.5048 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) bare sigma: 23.72 + 16.5491 -10.7482 -7.2821 + -11.1952 29.9949 16.0800 + -6.6910 16.3399 24.6116 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) bare sigma: 23.75 + 17.5257 -11.7366 10.3798 + -11.2932 29.0749 -14.5120 + 11.0012 -14.2499 24.6565 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) bare sigma: 23.74 + 36.4919 0.3313 -17.6870 + 0.8364 10.2201 -1.9715 + -17.5123 -2.5898 24.5048 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) bare sigma: 23.72 + 16.5491 10.7482 7.2821 + 11.1952 29.9949 16.0800 + 6.6910 16.3399 24.6116 + + Diamagnetic contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) dia sigma: 5.42 + 5.4144 -0.0120 0.0034 + -0.0120 5.4283 0.0019 + 0.0034 0.0019 5.4158 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) dia sigma: 5.42 + 5.4144 0.0120 -0.0034 + 0.0120 5.4283 0.0019 + -0.0034 0.0019 5.4158 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) dia sigma: 5.42 + 5.4353 0.0000 0.0000 + 0.0000 5.4075 -0.0039 + 0.0000 -0.0039 5.4159 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) dia sigma: 7.73 + 7.6909 0.0714 -0.0797 + 0.0714 7.7581 -0.0893 + -0.0797 -0.0893 7.7271 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) dia sigma: 7.73 + 7.8031 -0.0066 0.1172 + -0.0066 7.6458 -0.0244 + 0.1172 -0.0244 7.7271 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) dia sigma: 7.73 + 7.6794 -0.0648 -0.0375 + -0.0648 7.7696 0.1137 + -0.0375 0.1137 7.7271 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) dia sigma: 7.73 + 7.6909 -0.0714 0.0797 + -0.0714 7.7581 -0.0893 + 0.0797 -0.0893 7.7271 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) dia sigma: 7.73 + 7.8031 0.0066 -0.1172 + 0.0066 7.6458 -0.0244 + -0.1172 -0.0244 7.7271 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) dia sigma: 7.73 + 7.6794 0.0648 0.0375 + 0.0648 7.7696 0.1137 + 0.0375 0.1137 7.7271 + + Paramagnetic contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) para sigma: -383.68 + -382.8945 -0.5166 5.9615 + -0.6230 -382.4227 3.3575 + -10.5441 -6.0915 -385.7209 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) para sigma: -383.68 + -382.8945 0.5166 -5.9615 + 0.6230 -382.4227 3.3575 + 10.5441 -6.0915 -385.7209 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) para sigma: -383.52 + -381.9746 0.0000 0.0000 + 0.0000 -383.0282 -6.8324 + 0.0000 12.2306 -385.5685 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) para sigma: -87.04 + -92.0738 9.9122 -8.8357 + 9.5737 -82.8080 -12.6793 + -9.3853 -12.4320 -86.2273 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) para sigma: -87.06 + -76.4071 -0.5228 15.3419 + -0.9131 -98.4028 -1.5184 + 15.1786 -2.0718 -86.3710 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) para sigma: -87.06 + -93.2785 -8.8880 -6.4804 + -9.2355 -81.6374 13.8559 + -5.9481 14.0829 -86.2562 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) para sigma: -87.04 + -92.0738 -9.9122 8.8357 + -9.5737 -82.8080 -12.6793 + 9.3853 -12.4320 -86.2273 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) para sigma: -87.06 + -76.4071 0.5228 -15.3419 + 0.9131 -98.4028 -1.5184 + -15.1786 -2.0718 -86.3710 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) para sigma: -87.06 + -93.2785 8.8880 6.4804 + 9.2355 -81.6374 13.8559 + 5.9481 14.0829 -86.2562 + + + Total NMR chemical shifts in ppm: --------------------------------------- + (adopting the Simpson convention for anisotropy and asymmetry)----------- + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.17 + 441.5493 0.7391 6.3169 + 0.6264 440.5916 3.5659 + -11.4784 -6.6251 438.3756 + + Si 1 anisotropy: -5.27 eta: -0.9612 + Si 1 sigma_11= 440.24 axis=( -0.497450 0.867191 -0.022892) + Si 1 sigma_22= 443.62 axis=( -0.758538 -0.422016 0.496510) + Si 1 sigma_33= 436.66 axis=( 0.420908 0.264353 0.867729) + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.17 + 441.5493 -0.7391 -6.3169 + -0.6264 440.5916 3.5659 + 11.4784 -6.6251 438.3756 + + Si 2 anisotropy: -5.27 eta: -0.9612 + Si 2 sigma_11= 440.24 axis=( -0.497450 -0.867191 0.022892) + Si 2 sigma_22= 443.62 axis=( 0.758538 -0.422016 0.496510) + Si 2 sigma_33= 436.66 axis=( -0.420908 0.264353 0.867729) + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.33 + 440.2968 -0.0000 0.0000 + 0.0000 442.1670 -7.2475 + 0.0000 13.3064 438.5334 + + Si 3 anisotropy: 5.33 eta: -0.9799 + Si 3 sigma_11= 440.30 axis=( 1.000000 -0.000000 0.000000) + Si 3 sigma_22= 436.82 axis=( 0.000000 0.492789 -0.870149) + Si 3 sigma_33= 443.88 axis=( 0.000000 0.870149 0.492789) + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.53 + 212.2350 21.7202 -19.2952 + 20.9383 233.1293 -27.2807 + -20.4662 -26.7713 225.2289 + + O 4 anisotropy: 71.14 eta: -0.0955 + O 4 sigma_11= 202.08 axis=( -0.195128 0.716810 0.669409) + O 4 sigma_22= 197.55 axis=( 0.874222 -0.182275 0.450012) + O 4 sigma_33= 270.95 axis=( -0.444590 -0.673022 0.591084) + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.49 + 246.9801 -0.8607 33.1461 + -1.7561 198.5675 -3.5143 + 32.8082 -4.6860 224.9335 + + O 5 anisotropy: 71.10 eta: -0.1229 + O 5 sigma_11= 202.71 axis=( -0.523352 -0.510381 0.682359) + O 5 sigma_22= 196.88 axis=( -0.266009 0.858618 0.438195) + O 5 sigma_33= 270.89 axis=( 0.809532 -0.047816 0.585125) + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.48 + 210.0423 -19.7010 -13.7999 + -20.4955 235.2314 30.0496 + -12.6766 30.5366 225.1552 + + O 6 anisotropy: 70.36 eta: -0.1171 + O 6 sigma_11= 202.77 axis=( 0.717190 -0.183373 0.672319) + O 6 sigma_22= 197.28 axis=( -0.591334 -0.670609 0.447893) + O 6 sigma_33= 270.38 axis=( -0.368732 0.718789 0.589388) + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.53 + 212.2350 -21.7202 19.2952 + -20.9383 233.1293 -27.2807 + 20.4662 -26.7713 225.2289 + + O 7 anisotropy: 71.14 eta: -0.0955 + O 7 sigma_11= 202.08 axis=( 0.195128 0.716810 0.669409) + O 7 sigma_22= 197.55 axis=( 0.874222 0.182275 -0.450012) + O 7 sigma_33= 270.95 axis=( 0.444590 -0.673022 0.591084) + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.49 + 246.9801 0.8607 -33.1461 + 1.7561 198.5675 -3.5143 + -32.8082 -4.6860 224.9335 + + O 8 anisotropy: 71.10 eta: -0.1229 + O 8 sigma_11= 202.71 axis=( 0.523352 -0.510381 0.682359) + O 8 sigma_22= 196.88 axis=( -0.266009 -0.858618 -0.438195) + O 8 sigma_33= 270.89 axis=( -0.809532 -0.047816 0.585125) + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.48 + 210.0423 19.7010 13.7999 + 20.4955 235.2314 30.0496 + 12.6766 30.5366 225.1552 + + O 9 anisotropy: 70.36 eta: -0.1171 + O 9 sigma_11= 202.77 axis=( -0.717190 -0.183373 0.672319) + O 9 sigma_22= 197.28 axis=( -0.591334 0.670609 -0.447893) + O 9 sigma_33= 270.38 axis=( 0.368732 0.718789 0.589388) + + Initialization: + gipaw_setup : 0.06s CPU 0.07s WALL ( 1 calls) + + Linear response + greenf : 157.28s CPU 165.24s WALL ( 210 calls) + cgsolve : 156.55s CPU 164.49s WALL ( 210 calls) + ch_psi : 149.26s CPU 157.07s WALL ( 5581 calls) + h_psiq : 135.89s CPU 143.28s WALL ( 5581 calls) + + Apply operators + h_psi : 151.15s CPU 159.45s WALL ( 6495 calls) + apply_vel : 1.41s CPU 1.44s WALL ( 210 calls) + + Induced current + j_para : 18.30s CPU 19.27s WALL ( 120 calls) + biot_savart : 0.01s CPU 0.02s WALL ( 1 calls) + + Other routines + + General routines + calbec : 8.76s CPU 9.14s WALL ( 18627 calls) + fft : 0.02s CPU 0.03s WALL ( 29 calls) + fftw : 143.83s CPU 151.77s WALL ( 341190 calls) + davcio : 0.03s CPU 0.04s WALL ( 160 calls) + + Parallel routines + + Plugins + + + GIPAW : 3m24.29s CPU 3m34.65s WALL + + + This run was terminated on: 11:24:49 12Apr2021 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu_2pool b/tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu_2pool new file mode 100644 index 0000000..aa969fd --- /dev/null +++ b/tests/NMR/NC/6.7MaX/quartz-nmr.out_4cpu_2pool @@ -0,0 +1,956 @@ + + Program GIPAW v.6.7MaX starts on 12Apr2021 at 11:25: 2 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + K-points division: npool = 2 + R & G space division: proc/nbgrp/npool/nimage = 2 + + ***** This is GIPAW git revision 730e98ffa6362d6e6caca29e6de14ccf643ffb21 ***** + ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** + ***** in publications or presentations arising from this work. ***** + + Parallelizing q-star over 1 images + + Reading xml data from directory: + + /tmp/ceresoli/quartz.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 594 594 180 18148 18148 3070 + Max 595 595 181 18149 18149 3075 + Sum 1189 1189 361 36297 36297 6145 + + Reading collected, re-writing distributed wavefunctions + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + GIPAW projectors ----------------------------------------------- + atom= Si l=0 rc= 2.0000 rs= 1.3333 + atom= Si l=0 rc= 2.0000 rs= 1.3333 + atom= Si l=1 rc= 2.0000 rs= 1.3333 + atom= Si l=1 rc= 2.0000 rs= 1.3333 + atom= Si l=2 rc= 2.0000 rs= 1.3333 + atom= Si l=2 rc= 2.0000 rs= 1.3333 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99854623 + projs nearly linearly dependent: l=2 n1,n2= 1, 2 s= 0.99998260 + + atom= O l=0 rc= 1.4500 rs= 0.9667 + atom= O l=0 rc= 1.4500 rs= 0.9667 + atom= O l=1 rc= 1.4500 rs= 0.9667 + atom= O l=1 rc= 1.4500 rs= 0.9667 + projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= -0.99382826 + ----------------------------------------------------------------- + + GIPAW integrals: ------------------------------------------- + Atom i/j nmr_para nmr_dia epr_rmc epr_para epr_dia + Si 1 1 0.12E+04 0.28E+00 0.91E+01 0.33E+05 0.89E+01 + Si 2 1 -0.12E+04 -0.22E+00 -0.93E+01 -0.33E+05 -0.87E+01 + Si 2 2 0.12E+04 0.12E+00 0.94E+01 0.34E+05 0.86E+01 + Si 3 3 0.14E+02 0.32E+00 0.78E+01 0.36E+03 0.89E+01 + Si 4 3 0.14E+02 0.31E+00 0.79E+01 0.36E+03 0.88E+01 + Si 4 4 0.14E+02 0.30E+00 0.79E+01 0.37E+03 0.88E+01 + Si 5 5 0.13E+00 0.19E-01 0.20E+00 0.40E+01 0.39E+00 + Si 6 5 0.13E+00 0.19E-01 0.20E+00 0.41E+01 0.40E+00 + Si 6 6 0.13E+00 0.20E-01 0.21E+00 0.42E+01 0.41E+00 + O 1 1 0.94E+03 0.22E+00 0.82E+01 0.16E+05 0.59E+01 + O 2 1 -0.11E+04 -0.25E+00 -0.99E+01 -0.19E+05 -0.75E+01 + O 2 2 0.13E+04 0.29E+00 0.12E+02 0.22E+05 0.97E+01 + O 3 3 0.43E+01 0.13E+00 0.12E+01 0.98E+02 0.24E+01 + O 4 3 -0.53E+01 -0.19E+00 -0.16E+01 -0.12E+03 -0.33E+01 + O 4 4 0.64E+01 0.26E+00 0.23E+01 0.14E+03 0.45E+01 + ------------------------------------------------------------ + + alpha_pv= 38.4056 eV + + Number of occupied bands for each k-point: + k-point: 1 nbnd_occ= 24 + k-point: 2 nbnd_occ= 24 + k-point: 3 nbnd_occ= 24 + k-point: 4 nbnd_occ= 24 + k-point: 5 nbnd_occ= 24 + + + q-space interpolation up to 55.00 Rydberg + + GIPAW job: nmr + NMR macroscopic correction: yes + 0.6667 0.0000 0.0000 + 0.0000 0.6667 0.0000 + 0.0000 0.0000 0.6667 + + + Largest allocated arrays est. size (Mb) dimensions + KS wavefunctions at k 0.84 Mb ( 2284, 24) + KS wavefunctions at k+q 0.84 Mb ( 2284, 24) + First-order wavefunctions 8.36 Mb ( 2284, 24, 10) + Charge/spin density 0.36 Mb ( 46575, 1) + Induced current 3.20 Mb ( 46575, 3,3,1) + Induced magnetic field 3.20 Mb ( 46575, 3,3,1) + NL pseudopotentials 0.63 Mb ( 2284, 18) + GIPAW NL terms 3.55 Mb ( 2284, 102) + + Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13 + Starting from scratch + k-point # 1 of 5 pool # 2 cpu time: 0.5 + k-point # 1 of 5 pool # 1 cpu time: 0.5 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 5.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0279 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5038 -15.6489 -15.1061 -14.6169 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8282 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4018 1.6743 1.8251 2.2575 2.5520 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0279 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.4851 -15.6564 -15.1196 -14.6187 -14.5890 -14.5524 -5.8738 -4.8572 + -3.3293 -2.8267 -2.5852 -2.3019 -0.5554 -0.1427 0.0171 0.2806 + 0.5786 1.0055 1.1227 1.4043 1.6619 1.8323 2.2575 2.5515 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0279 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5219 -15.6424 -15.0923 -14.6151 -14.5842 -14.5498 -5.9088 -4.8836 + -3.2770 -2.8298 -2.5891 -2.3379 -0.5510 -0.1428 0.0350 0.2909 + 0.5843 1.0340 1.1151 1.3970 1.6872 1.8194 2.2576 2.5521 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + cgsolve_all iterations 28 anorm= 0.63E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0279 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5032 -15.6502 -15.1044 -14.6173 -14.5877 -14.5507 -5.8903 -4.8712 + -3.3021 -2.8265 -2.5874 -2.3234 -0.5581 -0.1426 0.0311 0.2938 + 0.5825 1.0163 1.1079 1.4063 1.6761 1.8214 2.2649 2.5474 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.66E-07 + cgsolve_all iterations 27 anorm= 0.67E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0279 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5035 -15.6480 -15.1083 -14.6167 -14.5854 -14.5516 -5.8907 -4.8712 + -3.3027 -2.8302 -2.5871 -2.3163 -0.5495 -0.1415 0.0238 0.2736 + 0.5797 1.0233 1.1288 1.3983 1.6714 1.8294 2.2504 2.5564 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0279 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.4949 -15.6715 -15.0927 -14.6161 -14.5874 -14.5510 -5.9129 -4.8315 + -3.3300 -2.8277 -2.5713 -2.3259 -0.5587 -0.1275 0.0178 0.2774 + 0.5875 1.0256 1.1162 1.3992 1.6833 1.8239 2.2500 2.5520 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0279 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + eigenvalues at k+q: + -16.5119 -15.6270 -15.1197 -14.6178 -14.5858 -14.5512 -5.8687 -4.9096 + -3.2755 -2.8291 -2.6038 -2.3141 -0.5479 -0.1578 0.0364 0.2932 + 0.5728 1.0135 1.1230 1.4034 1.6679 1.8235 2.2672 2.5505 + cgsolve_all iterations 27 anorm= 0.73E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + cgsolve_all iterations 27 anorm= 0.65E-07 + k-point # 2 of 5 pool # 2 cpu time: 39.8 + + k-point # 2 of 5 pool # 1 cpu time: 39.9 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 5.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6262 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2518 -16.0650 -14.9422 -14.6261 -14.5721 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2079 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5478 2.0768 2.2321 2.3885 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6262 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2475 -16.0444 -14.9704 -14.6289 -14.5731 -14.5605 -6.1070 -4.1991 + -3.8087 -2.7435 -2.6793 -2.2336 -0.4932 -0.4072 0.2265 0.2456 + 0.5983 1.0292 1.2051 1.4052 1.5577 2.0568 2.2182 2.3767 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.65E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6262 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2560 -16.0850 -14.9145 -14.6234 -14.5712 -14.5547 -6.1963 -4.1281 + -3.7903 -2.7690 -2.7167 -2.2099 -0.4554 -0.3845 0.1898 0.2823 + 0.5853 1.0320 1.1600 1.3692 1.5381 2.0972 2.2456 2.3996 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6262 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2517 -16.0645 -14.9429 -14.6262 -14.5722 -14.5575 -6.1513 -4.1644 + -3.7990 -2.7573 -2.6961 -2.2219 -0.4749 -0.3974 0.2076 0.2653 + 0.5910 1.0324 1.1826 1.3872 1.5482 2.0766 2.2300 2.3898 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6262 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2517 -16.0645 -14.9429 -14.6262 -14.5722 -14.5575 -6.1513 -4.1644 + -3.7990 -2.7573 -2.6961 -2.2219 -0.4749 -0.3974 0.2076 0.2653 + 0.5910 1.0324 1.1826 1.3872 1.5482 2.0766 2.2300 2.3898 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6262 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2542 -16.0621 -14.9427 -14.6260 -14.5724 -14.5575 -6.1515 -4.1675 + -3.7960 -2.7584 -2.6947 -2.2224 -0.4777 -0.3925 0.2052 0.2655 + 0.5919 1.0316 1.1823 1.3869 1.5494 2.0726 2.2345 2.3893 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2518 -16.0650 -14.9422 -14.6262 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + eigenvalues at k+q: + -16.2542 -16.0621 -14.9427 -14.6260 -14.5724 -14.5575 -6.1515 -4.1675 + -3.7960 -2.7584 -2.6947 -2.2224 -0.4777 -0.3925 0.2052 0.2655 + 0.5919 1.0316 1.1823 1.3869 1.5494 2.0726 2.2345 2.3893 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + + k-point # 3 of 5 pool # 1 cpu time: 78.8 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + k-point # 3 of 5 pool # 2 cpu time: 78.9 + ethr = 1.00E-14, avg # of iterations = 5.0 + eigenvalues at k: + -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2776 -15.7810 -15.2252 -14.6299 -14.6061 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9760 2.2087 2.5518 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2870 -15.7734 -15.2228 -14.6295 -14.6058 -14.5644 -5.7567 -4.6570 + -3.6088 -2.8178 -2.5855 -2.1190 -0.5044 -0.2623 -0.1026 0.3357 + 0.6094 0.8528 1.1817 1.3199 1.5859 1.9736 2.2099 2.5521 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2689 -15.7884 -15.2269 -14.6305 -14.6064 -14.5654 -5.7492 -4.6482 + -3.6149 -2.8198 -2.5905 -2.1068 -0.4944 -0.2979 -0.0896 0.3356 + 0.6223 0.8371 1.1618 1.3327 1.5893 1.9754 2.2097 2.5511 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2926 -15.7694 -15.2210 -14.6294 -14.6043 -14.5647 -5.7567 -4.6766 + -3.5800 -2.8230 -2.5898 -2.1211 -0.5017 -0.2753 -0.0865 0.3127 + 0.6182 0.8587 1.1733 1.3377 1.5881 1.9668 2.2076 2.5553 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2624 -15.7930 -15.2292 -14.6304 -14.6079 -14.5652 -5.7494 -4.6254 + -3.6472 -2.8147 -2.5862 -2.1039 -0.4971 -0.2839 -0.1064 0.3584 + 0.6136 0.8309 1.1710 1.3147 1.5847 1.9859 2.2093 2.5484 + cgsolve_all iterations 26 anorm= 0.67E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2741 -15.7811 -15.2292 -14.6299 -14.6075 -14.5644 -5.7449 -4.6490 + -3.6312 -2.8168 -2.5703 -2.1287 -0.5096 -0.2911 -0.0842 0.3383 + 0.6214 0.8516 1.1865 1.3343 1.5918 1.9778 2.1912 2.5425 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + eigenvalues at k+q: + -16.2808 -15.7811 -15.2213 -14.6302 -14.6046 -14.5655 -5.7602 -4.6543 + -3.5955 -2.8201 -2.6054 -2.0971 -0.4890 -0.2708 -0.1076 0.3338 + 0.6092 0.8391 1.1581 1.3193 1.5821 1.9738 2.2255 2.5603 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.74E-07 + k-point # 4 of 5 pool # 2 cpu time: 117.6 + + k-point # 4 of 5 pool # 1 cpu time: 117.8 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 5.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4552 + 0.6215 0.9361 1.4438 1.5296 1.6880 1.8701 2.0346 2.3013 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + cgsolve_all iterations 25 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2114 -15.8117 -15.2628 -14.6548 -14.5855 -14.5782 -5.6321 -4.5931 + -3.8697 -2.6596 -2.5197 -2.3416 -0.6233 -0.4422 0.0829 0.4417 + 0.6286 0.9358 1.4368 1.5303 1.6791 1.8841 2.0455 2.2951 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2099 -15.7857 -15.2930 -14.6573 -14.5862 -14.5771 -5.5911 -4.6349 + -3.8639 -2.6641 -2.5022 -2.3494 -0.6292 -0.4532 0.0825 0.4683 + 0.6136 0.9375 1.4495 1.5281 1.6971 1.8551 2.0255 2.3082 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.71E-07 + cgsolve_all iterations 25 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2133 -15.8157 -15.2582 -14.6550 -14.5850 -14.5753 -5.6479 -4.5861 + -3.8568 -2.6730 -2.5127 -2.3391 -0.6195 -0.4582 0.1010 0.4412 + 0.6142 0.9570 1.4210 1.5167 1.6816 1.8782 2.0406 2.3207 + cgsolve_all iterations 26 anorm= 0.68E-07 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2079 -15.7807 -15.2986 -14.6572 -14.5869 -14.5800 -5.5723 -4.6445 + -3.8771 -2.6505 -2.5093 -2.3522 -0.6329 -0.4351 0.0623 0.4696 + 0.6285 0.9150 1.4667 1.5424 1.6943 1.8627 2.0286 2.2810 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.73E-07 + cgsolve_all iterations 25 anorm= 0.70E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2106 -15.7989 -15.2774 -14.6562 -14.5866 -14.5771 -5.6110 -4.6147 + -3.8665 -2.6625 -2.5086 -2.3474 -0.6267 -0.4464 0.0822 0.4537 + 0.6266 0.9315 1.4450 1.5227 1.6812 1.8913 2.0284 2.2990 + cgsolve_all iterations 26 anorm= 0.70E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 25 anorm= 0.71E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 13.0 + eigenvalues at k: + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + eigenvalues at k+q: + -16.2110 -15.7977 -15.2788 -14.6557 -14.5862 -14.5774 -5.6111 -4.6150 + -3.8661 -2.6650 -2.5076 -2.3450 -0.6259 -0.4471 0.0809 0.4557 + 0.6172 0.9399 1.4380 1.5360 1.6992 1.8461 2.0419 2.3057 + cgsolve_all iterations 26 anorm= 0.69E-07 + cgsolve_all iterations 26 anorm= 0.72E-07 + cgsolve_all iterations 25 anorm= 0.72E-07 + + k-point # 5 of 5 pool # 1 cpu time: 156.8 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) + Rotating WFCS + k-point # 5 of 5 pool # 2 cpu time: 157.0 + ethr = 1.00E-14, avg # of iterations = 5.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0957 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5200 + eigenvalues at k+q: + -16.6504 -15.6152 -14.9724 -14.5970 -14.5687 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6518 -2.4320 -0.5086 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9053 2.2766 2.5201 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0957 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5200 + eigenvalues at k+q: + -16.6499 -15.6152 -14.9729 -14.5971 -14.5687 -14.5366 -6.0698 -4.9418 + -3.0965 -2.8505 -2.6515 -2.4317 -0.5086 -0.1429 0.0005 0.3616 + 0.7407 1.0456 1.1155 1.3359 1.6821 1.9043 2.2763 2.5206 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( -0.0074, 0.0000, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0957 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5200 + eigenvalues at k+q: + -16.6499 -15.6152 -14.9729 -14.5971 -14.5687 -14.5366 -6.0698 -4.9418 + -3.0965 -2.8505 -2.6515 -2.4317 -0.5086 -0.1429 0.0005 0.3616 + 0.7407 1.0456 1.1155 1.3359 1.6821 1.9043 2.2763 2.5206 + cgsolve_all iterations 27 anorm= 0.71E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0957 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5200 + eigenvalues at k+q: + -16.6619 -15.6135 -14.9620 -14.5946 -14.5662 -14.5353 -6.0880 -4.9441 + -3.0802 -2.8537 -2.6669 -2.4292 -0.4973 -0.1463 -0.0045 0.3531 + 0.7663 1.0477 1.1218 1.3282 1.6776 1.9166 2.2764 2.5179 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.70E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, -0.0074, 0.0000) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0957 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5200 + eigenvalues at k+q: + -16.6380 -15.6173 -14.9833 -14.5996 -14.5713 -14.5377 -6.0522 -4.9393 + -3.1114 -2.8475 -2.6383 -2.4333 -0.5198 -0.1386 0.0044 0.3695 + 0.7194 1.0407 1.1083 1.3447 1.6841 1.8940 2.2779 2.5216 + cgsolve_all iterations 27 anorm= 0.76E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, 0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0957 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5200 + eigenvalues at k+q: + -16.6398 -15.6484 -14.9485 -14.5961 -14.5703 -14.5359 -6.1107 -4.8815 + -3.1230 -2.8565 -2.6558 -2.4128 -0.5100 -0.1284 0.0068 0.3647 + 0.7248 1.0364 1.1207 1.3110 1.6769 1.9158 2.2814 2.5275 + cgsolve_all iterations 27 anorm= 0.72E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + compute_u_kq: q = ( 0.0000, 0.0000, -0.0074) + Rotating WFCS + ethr = 1.00E-14, avg # of iterations = 14.0 + eigenvalues at k: + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0957 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5200 + eigenvalues at k+q: + -16.6600 -15.5820 -14.9970 -14.5979 -14.5672 -14.5371 -6.0288 -5.0022 + -3.0685 -2.8450 -2.6510 -2.4492 -0.5059 -0.1566 -0.0073 0.3588 + 0.7605 1.0521 1.1100 1.3614 1.6828 1.8959 2.2746 2.5110 + cgsolve_all iterations 27 anorm= 0.75E-07 + cgsolve_all iterations 27 anorm= 0.69E-07 + cgsolve_all iterations 28 anorm= 0.73E-07 + + End of magnetic susceptibility calculation + + f-sum rule (1st term): + -47.7256 0.0000 0.0000 + 0.0000 -47.7197 -0.0002 + 0.0000 -0.0001 -47.7279 + + f-sum rule (2nd term): + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 + + f-sum rule (should be -48.0000): + -47.7256 0.0000 0.0000 + 0.0000 -47.7197 -0.0002 + 0.0000 -0.0001 -47.7279 + + chi_bare pGv (HH) in paratec units: + -14.419102 0.322515 -0.679739 + 0.298311 -14.428614 -0.034981 + -0.678585 -0.020334 -14.378767 + + -14.419102 0.000000 0.000000 + 0.000000 -14.428614 -0.034981 + 0.000000 -0.020334 -14.378767 + + chi_bare vGv (VV) in paratec units: + -13.653242 0.246028 -0.551867 + 0.246016 -13.652357 -0.016124 + -0.551699 -0.016172 -13.642019 + + -13.653242 0.000000 0.000000 + 0.000000 -13.652357 -0.016124 + 0.000000 -0.016172 -13.642019 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + -68.5209 0.0000 0.0000 + 0.0000 -68.5661 -0.1662 + 0.0000 -0.0966 -68.3293 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + -64.8815 0.0000 0.0000 + 0.0000 -64.8773 -0.0766 + 0.0000 -0.0768 -64.8282 + + Contributions to the NMR chemical shifts: ------------------------------- + + Macroscopic shape contribution in ppm: 8.43 + 8.4409 0.0000 0.0000 + 0.0000 8.4464 0.0000 + 0.0000 0.0000 8.4172 + + + Core contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) core sigma: 837.91 + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) core sigma: 837.91 + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) core sigma: 837.91 + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) core sigma: 270.67 + Atom 5 O pos: ( -0.120900 0.716899 1.205013) core sigma: 270.67 + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) core sigma: 270.67 + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) core sigma: 270.67 + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) core sigma: 270.67 + Atom 9 O pos: ( -0.560400 0.463152 0.261653) core sigma: 270.67 + + Bare contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) bare sigma: -27.90 + -27.3065 1.2677 0.3520 + 1.2615 -28.7622 0.2064 + -0.9377 -0.5355 -27.6357 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) bare sigma: -27.90 + -27.3065 -1.2677 -0.3520 + -1.2615 -28.7622 0.2064 + 0.9377 -0.5355 -27.6357 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) bare sigma: -27.90 + -29.5000 0.0000 -0.0000 + -0.0000 -26.5605 -0.4112 + -0.0000 1.0797 -27.6304 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) bare sigma: 23.75 + 17.5250 11.7365 -10.3797 + 11.2931 29.0742 -14.5119 + -11.0011 -14.2498 24.6558 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) bare sigma: 23.74 + 36.4919 -0.3313 17.6870 + -0.8364 10.2201 -1.9715 + 17.5123 -2.5898 24.5048 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) bare sigma: 23.72 + 16.5490 -10.7482 -7.2820 + -11.1951 29.9947 16.0800 + -6.6910 16.3399 24.6115 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) bare sigma: 23.75 + 17.5250 -11.7365 10.3797 + -11.2931 29.0742 -14.5119 + 11.0011 -14.2498 24.6558 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) bare sigma: 23.74 + 36.4919 0.3313 -17.6870 + 0.8364 10.2201 -1.9715 + -17.5123 -2.5898 24.5048 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) bare sigma: 23.72 + 16.5490 10.7482 7.2820 + 11.1951 29.9947 16.0800 + 6.6910 16.3399 24.6115 + + Diamagnetic contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) dia sigma: 5.42 + 5.4144 -0.0120 0.0034 + -0.0120 5.4283 0.0019 + 0.0034 0.0019 5.4158 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) dia sigma: 5.42 + 5.4144 0.0120 -0.0034 + 0.0120 5.4283 0.0019 + -0.0034 0.0019 5.4158 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) dia sigma: 5.42 + 5.4353 0.0000 0.0000 + 0.0000 5.4075 -0.0039 + 0.0000 -0.0039 5.4159 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) dia sigma: 7.73 + 7.6909 0.0714 -0.0797 + 0.0714 7.7581 -0.0893 + -0.0797 -0.0893 7.7271 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) dia sigma: 7.73 + 7.8031 -0.0066 0.1172 + -0.0066 7.6458 -0.0244 + 0.1172 -0.0244 7.7271 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) dia sigma: 7.73 + 7.6794 -0.0648 -0.0375 + -0.0648 7.7696 0.1137 + -0.0375 0.1137 7.7271 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) dia sigma: 7.73 + 7.6909 -0.0714 0.0797 + -0.0714 7.7581 -0.0893 + 0.0797 -0.0893 7.7271 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) dia sigma: 7.73 + 7.8031 0.0066 -0.1172 + 0.0066 7.6458 -0.0244 + -0.1172 -0.0244 7.7271 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) dia sigma: 7.73 + 7.6794 0.0648 0.0375 + 0.0648 7.7696 0.1137 + 0.0375 0.1137 7.7271 + + Paramagnetic contribution in ppm: + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) para sigma: -383.68 + -382.8942 -0.5167 5.9615 + -0.6231 -382.4225 3.3576 + -10.5440 -6.0914 -385.7206 + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) para sigma: -383.68 + -382.8942 0.5167 -5.9615 + 0.6231 -382.4225 3.3576 + 10.5440 -6.0914 -385.7206 + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) para sigma: -383.52 + -381.9740 0.0000 0.0000 + 0.0000 -383.0276 -6.8323 + 0.0000 12.2308 -385.5680 + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) para sigma: -87.04 + -92.0744 9.9121 -8.8356 + 9.5736 -82.8087 -12.6792 + -9.3852 -12.4319 -86.2279 + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) para sigma: -87.06 + -76.4072 -0.5228 15.3418 + -0.9130 -98.4028 -1.5184 + 15.1786 -2.0718 -86.3710 + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) para sigma: -87.06 + -93.2786 -8.8879 -6.4803 + -9.2355 -81.6376 13.8559 + -5.9481 14.0829 -86.2563 + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) para sigma: -87.04 + -92.0744 -9.9121 8.8356 + -9.5736 -82.8087 -12.6792 + 9.3852 -12.4319 -86.2279 + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) para sigma: -87.06 + -76.4072 0.5228 -15.3418 + 0.9130 -98.4028 -1.5184 + -15.1786 -2.0718 -86.3710 + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) para sigma: -87.06 + -93.2786 8.8879 6.4803 + 9.2355 -81.6376 13.8559 + 5.9481 14.0829 -86.2563 + + + Total NMR chemical shifts in ppm: --------------------------------------- + (adopting the Simpson convention for anisotropy and asymmetry)----------- + + Atom 1 Si pos: ( 0.470100 -0.814241 0.733333) Total sigma: 440.19 + 441.5672 0.7390 6.3169 + 0.6263 440.6027 3.5660 + -11.4783 -6.6250 438.3895 + + Si 1 anisotropy: -5.27 eta: -0.9620 + Si 1 sigma_11= 440.25 axis=( -0.497035 0.867409 -0.023629) + Si 1 sigma_22= 443.63 axis=( -0.758982 -0.421383 0.496370) + Si 1 sigma_33= 436.67 axis=( 0.420599 0.264647 0.867789) + + Atom 2 Si pos: ( 0.470100 0.814241 1.466667) Total sigma: 440.19 + 441.5672 -0.7390 -6.3169 + -0.6263 440.6027 3.5660 + 11.4783 -6.6250 438.3895 + + Si 2 anisotropy: -5.27 eta: -0.9620 + Si 2 sigma_11= 440.25 axis=( -0.497035 -0.867409 0.023629) + Si 2 sigma_22= 443.63 axis=( 0.758982 -0.421383 0.496370) + Si 2 sigma_33= 436.67 axis=( -0.420599 0.264647 0.867789) + + Atom 3 Si pos: ( -0.940200 0.000000 0.000000) Total sigma: 440.35 + 440.3149 0.0000 -0.0000 + -0.0000 442.1785 -7.2474 + -0.0000 13.3065 438.5474 + + Si 3 anisotropy: 5.32 eta: -0.9819 + Si 3 sigma_11= 440.31 axis=( 1.000000 0.000000 0.000000) + Si 3 sigma_22= 436.83 axis=( -0.000000 0.492929 -0.870070) + Si 3 sigma_33= 443.89 axis=( -0.000000 0.870070 0.492929) + + Atom 4 O pos: ( 0.681300 -0.253747 0.471680) Total sigma: 223.54 + 212.2512 21.7200 -19.2950 + 20.9381 233.1388 -27.2805 + -20.4661 -26.7711 225.2411 + + O 4 anisotropy: 71.13 eta: -0.0954 + O 4 sigma_11= 202.10 axis=( -0.195183 0.716839 0.669362) + O 4 sigma_22= 197.57 axis=( 0.874197 -0.182239 0.450077) + O 4 sigma_33= 270.97 axis=( -0.444617 -0.673001 0.591088) + + Atom 5 O pos: ( -0.120900 0.716899 1.205013) Total sigma: 223.51 + 246.9975 -0.8607 33.1461 + -1.7560 198.5783 -3.5143 + 32.8081 -4.6860 224.9469 + + O 5 anisotropy: 71.10 eta: -0.1230 + O 5 sigma_11= 202.72 axis=( -0.523410 -0.510124 0.682507) + O 5 sigma_22= 196.89 axis=( -0.265844 0.858771 0.437994) + O 5 sigma_33= 270.91 axis=( 0.809548 -0.047811 0.585103) + + Atom 6 O pos: ( -0.560400 -0.463152 1.938347) Total sigma: 223.49 + 210.0595 -19.7009 -13.7998 + -20.4954 235.2420 30.0496 + -12.6766 30.5365 225.1685 + + O 6 anisotropy: 70.36 eta: -0.1172 + O 6 sigma_11= 202.79 axis=( 0.717403 -0.183120 0.672160) + O 6 sigma_22= 197.29 axis=( -0.591060 -0.670697 0.448122) + O 6 sigma_33= 270.39 axis=( -0.368756 0.718771 0.589395) + + Atom 7 O pos: ( 0.681300 0.253747 -0.471680) Total sigma: 223.54 + 212.2512 -21.7200 19.2950 + -20.9381 233.1388 -27.2805 + 20.4661 -26.7711 225.2411 + + O 7 anisotropy: 71.13 eta: -0.0954 + O 7 sigma_11= 202.10 axis=( 0.195183 0.716839 0.669362) + O 7 sigma_22= 197.57 axis=( 0.874197 0.182239 -0.450077) + O 7 sigma_33= 270.97 axis=( 0.444617 -0.673001 0.591088) + + Atom 8 O pos: ( -0.120900 -0.716899 0.994987) Total sigma: 223.51 + 246.9975 0.8607 -33.1461 + 1.7560 198.5783 -3.5143 + -32.8081 -4.6860 224.9469 + + O 8 anisotropy: 71.10 eta: -0.1230 + O 8 sigma_11= 202.72 axis=( 0.523410 -0.510124 0.682507) + O 8 sigma_22= 196.89 axis=( -0.265844 -0.858771 -0.437994) + O 8 sigma_33= 270.91 axis=( -0.809548 -0.047811 0.585103) + + Atom 9 O pos: ( -0.560400 0.463152 0.261653) Total sigma: 223.49 + 210.0595 19.7009 13.7998 + 20.4954 235.2420 30.0496 + 12.6766 30.5365 225.1685 + + O 9 anisotropy: 70.36 eta: -0.1172 + O 9 sigma_11= 202.79 axis=( -0.717403 -0.183120 0.672160) + O 9 sigma_22= 197.29 axis=( -0.591060 0.670697 -0.448122) + O 9 sigma_33= 270.39 axis=( 0.368756 0.718771 0.589395) + + Initialization: + gipaw_setup : 0.11s CPU 0.12s WALL ( 1 calls) + + Linear response + greenf : 145.11s CPU 148.86s WALL ( 105 calls) + cgsolve : 144.40s CPU 148.14s WALL ( 105 calls) + ch_psi : 138.21s CPU 141.89s WALL ( 2789 calls) + h_psiq : 125.36s CPU 128.89s WALL ( 2789 calls) + + Apply operators + h_psi : 139.27s CPU 143.25s WALL ( 3252 calls) + apply_vel : 1.39s CPU 1.41s WALL ( 105 calls) + + Induced current + j_para : 19.58s CPU 20.11s WALL ( 60 calls) + biot_savart : 0.04s CPU 0.04s WALL ( 1 calls) + + Other routines + + General routines + calbec : 7.85s CPU 7.99s WALL ( 9315 calls) + fft : 0.04s CPU 0.05s WALL ( 29 calls) + fftw : 130.22s CPU 134.04s WALL ( 170720 calls) + davcio : 0.03s CPU 0.04s WALL ( 80 calls) + + Parallel routines + + Plugins + + + GIPAW : 3m12.39s CPU 3m17.49s WALL + + + This run was terminated on: 11:28:20 12Apr2021 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/NMR/NC/6.7MaX/quartz-scf.in b/tests/NMR/NC/6.7MaX/quartz-scf.in new file mode 100644 index 0000000..51fe2b7 --- /dev/null +++ b/tests/NMR/NC/6.7MaX/quartz-scf.in @@ -0,0 +1,49 @@ +&control + calculation = 'scf' + prefix = 'quartz' + restart_mode = 'from_scratch' + tstress = .true. + tprnfor = .true. + pseudo_dir = './pseudo/' + outdir = '/tmp/ceresoli/' + verbosity = 'high' +/ +&system + ibrav = 0 + celldm(1) = 4.6415377 + nat = 9 + ntyp = 2 + ecutwfc = 50 + spline_ps = .true. +/ +&electrons + diagonalization = 'david' + diago_thr_init = 1e-4 + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-10 +/ + +ATOMIC_SPECIES +Si 28.086 Si.pbe-tm-gipaw.UPF +O 15.999 O.pbe-tm-gipaw.UPF + +ATOMIC_POSITIONS crystal +Si 0.4701 0.0000 0.3333333333 +Si 0.0000 0.4701 0.6666666667 +Si -0.4701 -0.4701 0.0000000000 +O 0.4139 0.2674 0.2144 +O -0.2674 0.1465 0.5477333333 +O -0.1465 -0.4139 0.8810666667 +O 0.2674 0.4139 -0.2144 +O 0.1465 -0.2674 0.4522666667 +O -0.4139 -0.1465 0.1189333333 + +CELL_PARAMETERS cubic +1.0000000 -1.7320581 0.0000000 +1.0000000 1.7320581 0.0000000 +0.0000000 0.0000000 2.2000000 + +K_POINTS automatic +3 3 3 1 1 1 + diff --git a/tests/NMR/NC/6.7MaX/quartz-scf.out_1cpu b/tests/NMR/NC/6.7MaX/quartz-scf.out_1cpu new file mode 100644 index 0000000..e82fbbb --- /dev/null +++ b/tests/NMR/NC/6.7MaX/quartz-scf.out_1cpu @@ -0,0 +1,624 @@ + + Program PWSCF v.6.7MaX starts on 12Apr2021 at 11:13:55 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Waiting for input... + Reading input from standard input + Message from routine read_cards : + DEPRECATED: no units specified in CELL_PARAMETERS card + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 1189 1189 361 36297 36297 6145 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.6415 a.u. + unit-cell volume = 762.0804 (a.u.)^3 + number of atoms/cell = 9 + number of atomic types = 2 + number of electrons = 48.00 + number of Kohn-Sham states= 24 + kinetic-energy cutoff = 50.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.641538 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 -1.732058 0.000000 ) + a(2) = ( 1.000000 1.732058 0.000000 ) + a(3) = ( 0.000000 0.000000 2.200000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.500000 -0.288674 0.000000 ) + b(2) = ( 0.500000 0.288674 0.000000 ) + b(3) = ( 0.000000 0.000000 0.454545 ) + + + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-tm-gipaw.UPF + MD5 check sum: 744ed8b2dc623e0d56f5dfff7afbe95f + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1141 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for O read from file: + ./pseudo/O.pbe-tm-gipaw.UPF + MD5 check sum: 12b6f10dd62b8d732352127d12073df4 + Pseudo is Norm-conserving, Zval = 6.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1095 points, 1 beta functions with: + l(1) = 0 + + atomic species valence mass pseudopotential + Si 4.00 28.08600 Si( 1.00) + O 6.00 15.99900 O ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 2) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 -1 ) + + cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.4701000 -0.8142405 0.7333333 ) + 2 Si tau( 2) = ( 0.4701000 0.8142405 1.4666667 ) + 3 Si tau( 3) = ( -0.9402000 0.0000000 0.0000000 ) + 4 O tau( 4) = ( 0.6813000 -0.2537465 0.4716800 ) + 5 O tau( 5) = ( -0.1209000 0.7168988 1.2050133 ) + 6 O tau( 6) = ( -0.5604000 -0.4631523 1.9383467 ) + 7 O tau( 7) = ( 0.6813000 0.2537465 -0.4716800 ) + 8 O tau( 8) = ( -0.1209000 -0.7168988 0.9949867 ) + 9 O tau( 9) = ( -0.5604000 0.4631523 0.2616533 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.4701000 0.0000000 0.3333333 ) + 2 Si tau( 2) = ( 0.0000000 0.4701000 0.6666667 ) + 3 Si tau( 3) = ( -0.4701000 -0.4701000 0.0000000 ) + 4 O tau( 4) = ( 0.4139000 0.2674000 0.2144000 ) + 5 O tau( 5) = ( -0.2674000 0.1465000 0.5477333 ) + 6 O tau( 6) = ( -0.1465000 -0.4139000 0.8810667 ) + 7 O tau( 7) = ( 0.2674000 0.4139000 -0.2144000 ) + 8 O tau( 8) = ( 0.1465000 -0.2674000 0.4522667 ) + 9 O tau( 9) = ( -0.4139000 -0.1465000 0.1189333 ) + + number of k points= 10 + cart. coord. in units 2pi/alat + k( 1) = ( 0.1666667 0.0000000 0.0757576), wk = 0.2962963 + k( 2) = ( 0.1666667 0.0000000 -0.2272727), wk = 0.1481481 + k( 3) = ( -0.1666667 -0.1924493 0.0757576), wk = 0.2962963 + k( 4) = ( -0.1666667 -0.1924493 -0.2272727), wk = 0.2962963 + k( 5) = ( -0.0000000 -0.0962246 0.0757576), wk = 0.1481481 + k( 6) = ( -0.0000000 -0.0962246 -0.2272727), wk = 0.1481481 + k( 7) = ( -0.5000000 0.0000000 0.0757576), wk = 0.1481481 + k( 8) = ( -0.5000000 0.0000000 -0.2272727), wk = 0.0740741 + k( 9) = ( 0.1666667 -0.1924493 -0.0757576), wk = 0.2962963 + k( 10) = ( 0.0000000 -0.0962246 -0.0757576), wk = 0.1481481 + + cryst. coord. + k( 1) = ( 0.1666667 0.1666667 0.1666667), wk = 0.2962963 + k( 2) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1481481 + k( 3) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.2962963 + k( 4) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.2962963 + k( 5) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.1481481 + k( 6) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.1481481 + k( 7) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.1481481 + k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0740741 + k( 9) = ( 0.5000000 -0.1666667 -0.1666667), wk = 0.2962963 + k( 10) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.1481481 + + Dense grid: 36297 G-vectors FFT dimensions: ( 45, 45, 45) + + Dynamical RAM for wfc: 1.67 MB + + Dynamical RAM for wfc (w. buffer): 18.33 MB + + Dynamical RAM for str. fact: 1.11 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 1.25 MB + + Dynamical RAM for qrad: 0.19 MB + + Dynamical RAM for rho,v,vnew: 3.75 MB + + Dynamical RAM for rhoin: 1.25 MB + + Dynamical RAM for rho*nmix: 8.86 MB + + Dynamical RAM for G-vectors: 2.35 MB + + Dynamical RAM for h,s,v(r/c): 0.11 MB + + Dynamical RAM for : 0.01 MB + + Dynamical RAM for psi: 3.33 MB + + Dynamical RAM for hpsi: 3.33 MB + + Dynamical RAM for wfcinit/wfcrot: 7.14 MB + + Estimated static dynamical RAM per process > 42.23 MB + + Estimated max dynamical RAM per process > 49.37 MB + + Initial potential from superposition of free atoms + + starting charge 40.41467, renormalised to 48.00000 + Starting wfcs are 51 randomized atomic wfcs + + total cpu time spent up to now is 1.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-04, avg # of iterations = 4.8 + + total cpu time spent up to now is 3.0 secs + + total energy = -216.22514407 Ry + estimated scf accuracy < 0.46585106 Ry + + iteration # 2 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.71E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 4.3 secs + + total energy = -216.28834233 Ry + estimated scf accuracy < 0.08060782 Ry + + iteration # 3 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.68E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 5.5 secs + + total energy = -216.30455926 Ry + estimated scf accuracy < 0.00699155 Ry + + iteration # 4 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.46E-05, avg # of iterations = 1.5 + + total cpu time spent up to now is 6.4 secs + + total energy = -216.30505161 Ry + estimated scf accuracy < 0.00023024 Ry + + iteration # 5 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.80E-07, avg # of iterations = 3.0 + + total cpu time spent up to now is 8.1 secs + + total energy = -216.30518426 Ry + estimated scf accuracy < 0.00014671 Ry + + iteration # 6 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.06E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 10.1 secs + + total energy = -216.30522363 Ry + estimated scf accuracy < 0.00001166 Ry + + iteration # 7 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.43E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 12.1 secs + + total energy = -216.30522596 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 8 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.25E-10, avg # of iterations = 3.0 + + total cpu time spent up to now is 14.4 secs + + total energy = -216.30522585 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 9 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.25E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 16.4 secs + + total energy = -216.30522592 Ry + estimated scf accuracy < 7.7E-09 Ry + + iteration # 10 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.61E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 18.3 secs + + total energy = -216.30522592 Ry + estimated scf accuracy < 2.5E-10 Ry + + iteration # 11 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.24E-13, avg # of iterations = 2.4 + + total cpu time spent up to now is 20.4 secs + + End of self-consistent calculation + + k = 0.1667 0.0000 0.0758 ( 4553 PWs) bands (ev): + + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3025 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.1667 0.0000-0.2273 ( 4560 PWs) bands (ev): + + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.1667-0.1924 0.0758 ( 4545 PWs) bands (ev): + + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.1667-0.1924-0.2273 ( 4544 PWs) bands (ev): + + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.0962 0.0758 ( 4560 PWs) bands (ev): + + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.0962-0.2273 ( 4538 PWs) bands (ev): + + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000 0.0000 0.0758 ( 4540 PWs) bands (ev): + + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000 0.0000-0.2273 ( 4536 PWs) bands (ev): + + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.1667-0.1924-0.0758 ( 4545 PWs) bands (ev): + + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7523 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.0962-0.0758 ( 4560 PWs) bands (ev): + + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 2.5520 + +! total energy = -216.30522592 Ry + estimated scf accuracy < 5.8E-12 Ry + + The total energy is the sum of the following terms: + one-electron contribution = -104.22896905 Ry + hartree contribution = 77.75159870 Ry + xc contribution = -50.86589112 Ry + ewald contribution = -138.96196445 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00076918 -0.00130707 0.00001742 + atom 2 type 1 force = 0.00076918 0.00130707 -0.00001742 + atom 3 type 1 force = -0.00151489 0.00000000 0.00000000 + atom 4 type 2 force = -0.00645343 0.01288706 0.00461777 + atom 5 type 2 force = -0.00790521 -0.01205448 0.00460221 + atom 6 type 2 force = 0.01434692 -0.00092164 0.00441118 + atom 7 type 2 force = -0.00645343 -0.01288706 -0.00461777 + atom 8 type 2 force = -0.00790521 0.01205448 -0.00460221 + atom 9 type 2 force = 0.01434692 0.00092164 -0.00441118 + The non-local contrib. to forces + atom 1 type 1 force = -0.00288607 0.00500197 0.00004134 + atom 2 type 1 force = -0.00288607 -0.00500197 -0.00004134 + atom 3 type 1 force = 0.00577560 0.00000000 0.00000000 + atom 4 type 2 force = 0.40142365 -0.74604050 -0.49126504 + atom 5 type 2 force = 0.44539996 0.72075883 -0.49131094 + atom 6 type 2 force = -0.84678897 0.02541045 -0.49130067 + atom 7 type 2 force = 0.40142365 0.74604050 0.49126504 + atom 8 type 2 force = 0.44539996 -0.72075883 0.49131094 + atom 9 type 2 force = -0.84678897 -0.02541045 0.49130067 + The ionic contribution to forces + atom 1 type 1 force = -0.02624446 0.04549851 -0.00003980 + atom 2 type 1 force = -0.02624446 -0.04549851 0.00003980 + atom 3 type 1 force = 0.05254218 0.00000000 -0.00000000 + atom 4 type 2 force = -2.01280941 2.87798355 1.63888123 + atom 5 type 2 force = -1.48603190 -3.18215155 1.63886102 + atom 6 type 2 force = 3.49881469 0.30413529 1.63885390 + atom 7 type 2 force = -2.01280941 -2.87798355 -1.63888123 + atom 8 type 2 force = -1.48603190 3.18215155 -1.63886102 + atom 9 type 2 force = 3.49881469 -0.30413529 -1.63885390 + The local contribution to forces + atom 1 type 1 force = 0.02989972 -0.05180745 0.00001581 + atom 2 type 1 force = 0.02989972 0.05180745 -0.00001581 + atom 3 type 1 force = -0.05983267 0.00000000 0.00000000 + atom 4 type 2 force = 1.60493166 -2.11905543 -1.14299767 + atom 5 type 2 force = 1.03272653 2.44933762 -1.14294760 + atom 6 type 2 force = -2.63767785 -0.33046738 -1.14314181 + atom 7 type 2 force = 1.60493166 2.11905543 1.14299767 + atom 8 type 2 force = 1.03272653 -2.44933762 1.14294760 + atom 9 type 2 force = -2.63767785 0.33046738 1.14314181 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000002 -0.00000010 0.00000006 + atom 2 type 1 force = -0.00000002 0.00000010 -0.00000006 + atom 3 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 4 type 2 force = 0.00000067 -0.00000057 -0.00000074 + atom 5 type 2 force = 0.00000020 0.00000063 -0.00000027 + atom 6 type 2 force = -0.00000096 0.00000001 -0.00000024 + atom 7 type 2 force = 0.00000067 0.00000057 0.00000074 + atom 8 type 2 force = 0.00000020 -0.00000063 0.00000027 + atom 9 type 2 force = -0.00000096 -0.00000001 0.00000024 + + Total force = 0.037084 Total SCF correction = 0.000002 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -232.93 + -0.00158140 0.00000000 0.00000000 -232.63 0.00 0.00 + 0.00000000 -0.00158260 0.00000015 0.00 -232.81 0.02 + 0.00000000 0.00000015 -0.00158624 0.00 0.02 -233.34 + + kinetic stress (kbar) 19071.35 0.00 0.00 + 0.00 19071.08 0.02 + 0.00 0.02 19040.76 + + local stress (kbar) -17365.69 0.00 -0.00 + 0.00 -17365.56 0.03 + -0.00 0.03 -18602.51 + + nonloc. stress (kbar) 5510.24 0.00 0.00 + 0.00 5510.24 -0.00 + 0.00 -0.00 5518.83 + + hartree stress (kbar) 4856.45 -0.00 0.00 + -0.00 4856.42 -0.01 + 0.00 -0.01 5295.60 + + exc-cor stress (kbar) -3090.98 -0.00 0.00 + -0.00 -3090.98 -0.00 + 0.00 -0.00 -3090.07 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -9214.00 -0.00 0.00 + -0.00 -9214.01 -0.02 + 0.00 -0.02 -8395.95 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + + Writing output data file /tmp/ceresoli/quartz.save/ + + init_run : 0.92s CPU 1.00s WALL ( 1 calls) + electrons : 19.23s CPU 19.29s WALL ( 1 calls) + forces : 0.14s CPU 0.14s WALL ( 1 calls) + stress : 0.42s CPU 0.42s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.76s CPU 0.80s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 10 calls) + wfcinit:wfcr : 0.68s CPU 0.72s WALL ( 10 calls) + potinit : 0.08s CPU 0.08s WALL ( 1 calls) + hinit0 : 0.07s CPU 0.09s WALL ( 1 calls) + + Called by electrons: + c_bands : 16.20s CPU 16.23s WALL ( 11 calls) + sum_band : 2.64s CPU 2.65s WALL ( 11 calls) + v_of_rho : 0.34s CPU 0.35s WALL ( 12 calls) + v_h : 0.01s CPU 0.01s WALL ( 12 calls) + v_xc : 0.33s CPU 0.34s WALL ( 12 calls) + mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.45s CPU 0.45s WALL ( 250 calls) + cegterg : 15.80s CPU 15.83s WALL ( 110 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) + sum_band:loo : 2.58s CPU 2.60s WALL ( 11 calls) + sum_band:buf : 0.05s CPU 0.05s WALL ( 110 calls) + sum_band:ini : 0.20s CPU 0.20s WALL ( 110 calls) + + Called by *egterg: + cdiaghg : 0.22s CPU 0.25s WALL ( 377 calls) + cegterg:over : 0.62s CPU 0.62s WALL ( 267 calls) + cegterg:upda : 0.32s CPU 0.32s WALL ( 267 calls) + cegterg:last : 0.55s CPU 0.55s WALL ( 259 calls) + h_psi : 14.43s CPU 14.46s WALL ( 387 calls) + g_psi : 0.06s CPU 0.06s WALL ( 267 calls) + + Called by h_psi: + h_psi:calbec : 0.25s CPU 0.26s WALL ( 387 calls) + vloc_psi : 13.89s CPU 13.92s WALL ( 387 calls) + add_vuspsi : 0.19s CPU 0.19s WALL ( 387 calls) + + General routines + calbec : 0.28s CPU 0.29s WALL ( 437 calls) + fft : 0.10s CPU 0.12s WALL ( 127 calls) + ffts : 0.01s CPU 0.01s WALL ( 11 calls) + fftw : 14.57s CPU 14.60s WALL ( 20184 calls) + + Parallel routines + + PWSCF : 20.81s CPU 20.99s WALL + + + This run was terminated on: 11:14:16 12Apr2021 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu b/tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu new file mode 100644 index 0000000..72379e0 --- /dev/null +++ b/tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu @@ -0,0 +1,635 @@ + + Program PWSCF v.6.7MaX starts on 12Apr2021 at 11:21: 0 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + Waiting for input... + Reading input from standard input + Message from routine read_cards : + DEPRECATED: no units specified in CELL_PARAMETERS card + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + one sub-group per band group will be used + scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 296 296 90 9074 9074 1534 + Max 298 298 91 9075 9075 1539 + Sum 1189 1189 361 36297 36297 6145 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.6415 a.u. + unit-cell volume = 762.0804 (a.u.)^3 + number of atoms/cell = 9 + number of atomic types = 2 + number of electrons = 48.00 + number of Kohn-Sham states= 24 + kinetic-energy cutoff = 50.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.641538 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 -1.732058 0.000000 ) + a(2) = ( 1.000000 1.732058 0.000000 ) + a(3) = ( 0.000000 0.000000 2.200000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.500000 -0.288674 0.000000 ) + b(2) = ( 0.500000 0.288674 0.000000 ) + b(3) = ( 0.000000 0.000000 0.454545 ) + + + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-tm-gipaw.UPF + MD5 check sum: 744ed8b2dc623e0d56f5dfff7afbe95f + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1141 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for O read from file: + ./pseudo/O.pbe-tm-gipaw.UPF + MD5 check sum: 12b6f10dd62b8d732352127d12073df4 + Pseudo is Norm-conserving, Zval = 6.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1095 points, 1 beta functions with: + l(1) = 0 + + atomic species valence mass pseudopotential + Si 4.00 28.08600 Si( 1.00) + O 6.00 15.99900 O ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 2) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 -1 ) + + cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.4701000 -0.8142405 0.7333333 ) + 2 Si tau( 2) = ( 0.4701000 0.8142405 1.4666667 ) + 3 Si tau( 3) = ( -0.9402000 0.0000000 0.0000000 ) + 4 O tau( 4) = ( 0.6813000 -0.2537465 0.4716800 ) + 5 O tau( 5) = ( -0.1209000 0.7168988 1.2050133 ) + 6 O tau( 6) = ( -0.5604000 -0.4631523 1.9383467 ) + 7 O tau( 7) = ( 0.6813000 0.2537465 -0.4716800 ) + 8 O tau( 8) = ( -0.1209000 -0.7168988 0.9949867 ) + 9 O tau( 9) = ( -0.5604000 0.4631523 0.2616533 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.4701000 0.0000000 0.3333333 ) + 2 Si tau( 2) = ( 0.0000000 0.4701000 0.6666667 ) + 3 Si tau( 3) = ( -0.4701000 -0.4701000 0.0000000 ) + 4 O tau( 4) = ( 0.4139000 0.2674000 0.2144000 ) + 5 O tau( 5) = ( -0.2674000 0.1465000 0.5477333 ) + 6 O tau( 6) = ( -0.1465000 -0.4139000 0.8810667 ) + 7 O tau( 7) = ( 0.2674000 0.4139000 -0.2144000 ) + 8 O tau( 8) = ( 0.1465000 -0.2674000 0.4522667 ) + 9 O tau( 9) = ( -0.4139000 -0.1465000 0.1189333 ) + + number of k points= 10 + cart. coord. in units 2pi/alat + k( 1) = ( 0.1666667 0.0000000 0.0757576), wk = 0.2962963 + k( 2) = ( 0.1666667 0.0000000 -0.2272727), wk = 0.1481481 + k( 3) = ( -0.1666667 -0.1924493 0.0757576), wk = 0.2962963 + k( 4) = ( -0.1666667 -0.1924493 -0.2272727), wk = 0.2962963 + k( 5) = ( -0.0000000 -0.0962246 0.0757576), wk = 0.1481481 + k( 6) = ( -0.0000000 -0.0962246 -0.2272727), wk = 0.1481481 + k( 7) = ( -0.5000000 0.0000000 0.0757576), wk = 0.1481481 + k( 8) = ( -0.5000000 0.0000000 -0.2272727), wk = 0.0740741 + k( 9) = ( 0.1666667 -0.1924493 -0.0757576), wk = 0.2962963 + k( 10) = ( 0.0000000 -0.0962246 -0.0757576), wk = 0.1481481 + + cryst. coord. + k( 1) = ( 0.1666667 0.1666667 0.1666667), wk = 0.2962963 + k( 2) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1481481 + k( 3) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.2962963 + k( 4) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.2962963 + k( 5) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.1481481 + k( 6) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.1481481 + k( 7) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.1481481 + k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0740741 + k( 9) = ( 0.5000000 -0.1666667 -0.1666667), wk = 0.2962963 + k( 10) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.1481481 + + Dense grid: 36297 G-vectors FFT dimensions: ( 45, 45, 45) + + Dynamical RAM for wfc: 0.42 MB + + Dynamical RAM for wfc (w. buffer): 4.58 MB + + Dynamical RAM for str. fact: 0.28 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.31 MB + + Dynamical RAM for qrad: 0.19 MB + + Dynamical RAM for rho,v,vnew: 0.97 MB + + Dynamical RAM for rhoin: 0.32 MB + + Dynamical RAM for rho*nmix: 2.22 MB + + Dynamical RAM for G-vectors: 0.59 MB + + Dynamical RAM for h,s,v(r/c): 0.03 MB + + Dynamical RAM for : 0.01 MB + + Dynamical RAM for psi: 0.83 MB + + Dynamical RAM for hpsi: 0.83 MB + + Dynamical RAM for wfcinit/wfcrot: 1.83 MB + + Estimated static dynamical RAM per process > 10.81 MB + + Estimated max dynamical RAM per process > 12.64 MB + + Estimated total dynamical RAM > 50.54 MB + + Initial potential from superposition of free atoms + + starting charge 40.41467, renormalised to 48.00000 + Starting wfcs are 51 randomized atomic wfcs + + total cpu time spent up to now is 0.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-04, avg # of iterations = 4.9 + + total cpu time spent up to now is 2.5 secs + + total energy = -216.22507321 Ry + estimated scf accuracy < 0.46595338 Ry + + iteration # 2 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.71E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 3.7 secs + + total energy = -216.28831216 Ry + estimated scf accuracy < 0.08075783 Ry + + iteration # 3 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.68E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 4.8 secs + + total energy = -216.30456126 Ry + estimated scf accuracy < 0.00699001 Ry + + iteration # 4 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.46E-05, avg # of iterations = 1.4 + + total cpu time spent up to now is 5.6 secs + + total energy = -216.30505030 Ry + estimated scf accuracy < 0.00023238 Ry + + iteration # 5 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.84E-07, avg # of iterations = 3.0 + + total cpu time spent up to now is 6.9 secs + + total energy = -216.30518381 Ry + estimated scf accuracy < 0.00014816 Ry + + iteration # 6 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.09E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 8.1 secs + + total energy = -216.30522372 Ry + estimated scf accuracy < 0.00001188 Ry + + iteration # 7 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.47E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 9.2 secs + + total energy = -216.30522594 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 8 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.68E-10, avg # of iterations = 3.0 + + total cpu time spent up to now is 10.5 secs + + total energy = -216.30522583 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 9 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.68E-10, avg # of iterations = 3.0 + + total cpu time spent up to now is 11.8 secs + + total energy = -216.30522592 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.49E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 12.7 secs + + total energy = -216.30522592 Ry + estimated scf accuracy < 1.9E-09 Ry + + iteration # 11 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.86E-12, avg # of iterations = 2.0 + + total cpu time spent up to now is 13.8 secs + + End of self-consistent calculation + + k = 0.1667 0.0000 0.0758 ( 4553 PWs) bands (ev): + + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0280 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.1667 0.0000-0.2273 ( 4560 PWs) bands (ev): + + -16.2518 -16.0650 -14.9422 -14.6261 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.1667-0.1924 0.0758 ( 4545 PWs) bands (ev): + + -16.2776 -15.7810 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.1667-0.1924-0.2273 ( 4544 PWs) bands (ev): + + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.0962 0.0758 ( 4560 PWs) bands (ev): + + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0956 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5201 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.0962-0.2273 ( 4538 PWs) bands (ev): + + -16.2894 -16.2252 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2633 -0.2468 0.0654 0.4579 + 0.5314 0.9417 1.0117 1.2046 1.4676 2.2911 2.3213 2.4942 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000 0.0000 0.0758 ( 4540 PWs) bands (ev): + + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1130 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7996 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000 0.0000-0.2273 ( 4536 PWs) bands (ev): + + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7273 -2.4557 -2.3449 -0.5930 -0.5738 0.1770 0.5085 + 0.5213 1.0675 1.3497 1.4698 1.7302 1.7818 2.0215 2.4226 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.1667-0.1924-0.0758 ( 4545 PWs) bands (ev): + + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.0962-0.0758 ( 4560 PWs) bands (ev): + + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 2.5520 + +! total energy = -216.30522592 Ry + estimated scf accuracy < 2.2E-12 Ry + + The total energy is the sum of the following terms: + one-electron contribution = -104.22895702 Ry + hartree contribution = 77.75158283 Ry + xc contribution = -50.86588729 Ry + ewald contribution = -138.96196445 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00076916 -0.00130707 0.00001750 + atom 2 type 1 force = 0.00076916 0.00130707 -0.00001750 + atom 3 type 1 force = -0.00151494 0.00000000 0.00000000 + atom 4 type 2 force = -0.00645320 0.01288671 0.00461743 + atom 5 type 2 force = -0.00790499 -0.01205410 0.00460196 + atom 6 type 2 force = 0.01434650 -0.00092162 0.00441100 + atom 7 type 2 force = -0.00645320 -0.01288671 -0.00461743 + atom 8 type 2 force = -0.00790499 0.01205410 -0.00460196 + atom 9 type 2 force = 0.01434650 0.00092162 -0.00441100 + The non-local contrib. to forces + atom 1 type 1 force = -0.00288613 0.00500208 0.00004150 + atom 2 type 1 force = -0.00288613 -0.00500208 -0.00004150 + atom 3 type 1 force = 0.00577562 0.00000000 0.00000000 + atom 4 type 2 force = 0.40142364 -0.74604030 -0.49126496 + atom 5 type 2 force = 0.44539991 0.72075882 -0.49131089 + atom 6 type 2 force = -0.84678877 0.02541052 -0.49130058 + atom 7 type 2 force = 0.40142364 0.74604030 0.49126496 + atom 8 type 2 force = 0.44539991 -0.72075882 0.49131089 + atom 9 type 2 force = -0.84678877 -0.02541052 0.49130058 + The ionic contribution to forces + atom 1 type 1 force = -0.02624446 0.04549851 -0.00003980 + atom 2 type 1 force = -0.02624446 -0.04549851 0.00003980 + atom 3 type 1 force = 0.05254218 0.00000000 -0.00000000 + atom 4 type 2 force = -2.01280941 2.87798355 1.63888123 + atom 5 type 2 force = -1.48603190 -3.18215155 1.63886102 + atom 6 type 2 force = 3.49881469 0.30413529 1.63885390 + atom 7 type 2 force = -2.01280941 -2.87798355 -1.63888123 + atom 8 type 2 force = -1.48603190 3.18215155 -1.63886102 + atom 9 type 2 force = 3.49881469 -0.30413529 -1.63885390 + The local contribution to forces + atom 1 type 1 force = 0.02989975 -0.05180763 0.00001576 + atom 2 type 1 force = 0.02989975 0.05180763 -0.00001576 + atom 3 type 1 force = -0.05983274 -0.00000000 -0.00000000 + atom 4 type 2 force = 1.60493233 -2.11905618 -1.14299883 + atom 5 type 2 force = 1.03272687 2.44933816 -1.14294787 + atom 6 type 2 force = -2.63767890 -0.33046725 -1.14314185 + atom 7 type 2 force = 1.60493233 2.11905618 1.14299883 + atom 8 type 2 force = 1.03272687 -2.44933816 1.14294787 + atom 9 type 2 force = -2.63767890 0.33046725 1.14314185 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000001 -0.00000003 0.00000003 + atom 2 type 1 force = 0.00000001 0.00000003 -0.00000003 + atom 3 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 4 type 2 force = 0.00000024 -0.00000036 -0.00000001 + atom 5 type 2 force = 0.00000014 0.00000048 -0.00000029 + atom 6 type 2 force = -0.00000052 -0.00000018 -0.00000046 + atom 7 type 2 force = 0.00000024 0.00000036 0.00000001 + atom 8 type 2 force = 0.00000014 -0.00000048 0.00000029 + atom 9 type 2 force = -0.00000052 0.00000018 0.00000046 + + Total force = 0.037083 Total SCF correction = 0.000001 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -232.93 + -0.00158141 0.00000000 0.00000000 -232.63 0.00 0.00 + 0.00000000 -0.00158261 0.00000015 0.00 -232.81 0.02 + 0.00000000 0.00000015 -0.00158625 0.00 0.02 -233.35 + + kinetic stress (kbar) 19071.35 0.00 0.00 + 0.00 19071.08 0.02 + 0.00 0.02 19040.75 + + local stress (kbar) -17365.69 -0.00 0.00 + -0.00 -17365.55 0.03 + 0.00 0.03 -18602.51 + + nonloc. stress (kbar) 5510.24 0.00 0.00 + 0.00 5510.24 -0.00 + 0.00 -0.00 5518.83 + + hartree stress (kbar) 4856.45 0.00 0.00 + 0.00 4856.42 -0.01 + 0.00 -0.01 5295.60 + + exc-cor stress (kbar) -3090.98 0.00 -0.00 + 0.00 -3090.98 -0.00 + -0.00 -0.00 -3090.07 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -9214.00 -0.00 0.00 + -0.00 -9214.01 -0.02 + 0.00 -0.02 -8395.95 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + + Writing output data file /tmp/ceresoli/quartz.save/ + + init_run : 0.68s CPU 0.73s WALL ( 1 calls) + electrons : 12.34s CPU 12.93s WALL ( 1 calls) + forces : 0.13s CPU 0.13s WALL ( 1 calls) + stress : 0.28s CPU 0.28s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.49s CPU 0.53s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 10 calls) + wfcinit:wfcr : 0.44s CPU 0.48s WALL ( 10 calls) + potinit : 0.08s CPU 0.08s WALL ( 1 calls) + hinit0 : 0.06s CPU 0.06s WALL ( 1 calls) + + Called by electrons: + c_bands : 10.47s CPU 10.98s WALL ( 11 calls) + sum_band : 1.56s CPU 1.64s WALL ( 11 calls) + v_of_rho : 0.25s CPU 0.26s WALL ( 12 calls) + v_h : 0.02s CPU 0.02s WALL ( 12 calls) + v_xc : 0.23s CPU 0.24s WALL ( 12 calls) + mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.26s CPU 0.26s WALL ( 250 calls) + cegterg : 10.25s CPU 10.75s WALL ( 110 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) + sum_band:loo : 1.52s CPU 1.60s WALL ( 11 calls) + sum_band:buf : 0.04s CPU 0.04s WALL ( 110 calls) + sum_band:ini : 0.11s CPU 0.12s WALL ( 110 calls) + + Called by *egterg: + cdiaghg : 0.89s CPU 0.93s WALL ( 383 calls) + cegterg:over : 0.52s CPU 0.54s WALL ( 273 calls) + cegterg:upda : 0.28s CPU 0.29s WALL ( 273 calls) + cegterg:last : 0.34s CPU 0.36s WALL ( 264 calls) + cdiaghg:chol : 0.06s CPU 0.07s WALL ( 383 calls) + cdiaghg:inve : 0.02s CPU 0.02s WALL ( 383 calls) + cdiaghg:para : 0.10s CPU 0.11s WALL ( 766 calls) + h_psi : 8.43s CPU 8.89s WALL ( 393 calls) + g_psi : 0.04s CPU 0.04s WALL ( 273 calls) + + Called by h_psi: + h_psi:calbec : 0.22s CPU 0.23s WALL ( 393 calls) + vloc_psi : 8.00s CPU 8.44s WALL ( 393 calls) + add_vuspsi : 0.15s CPU 0.15s WALL ( 393 calls) + + General routines + calbec : 0.24s CPU 0.25s WALL ( 443 calls) + fft : 0.10s CPU 0.10s WALL ( 127 calls) + ffts : 0.01s CPU 0.01s WALL ( 11 calls) + fftw : 8.30s CPU 8.75s WALL ( 20196 calls) + + Parallel routines + fft_scatt_xy : 1.10s CPU 1.15s WALL ( 20334 calls) + fft_scatt_yz : 1.64s CPU 1.74s WALL ( 20334 calls) + + PWSCF : 13.57s CPU 14.24s WALL + + + This run was terminated on: 11:21:14 12Apr2021 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu_2pool b/tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu_2pool new file mode 100644 index 0000000..2d1594b --- /dev/null +++ b/tests/NMR/NC/6.7MaX/quartz-scf.out_4cpu_2pool @@ -0,0 +1,632 @@ + + Program PWSCF v.6.7MaX starts on 12Apr2021 at 11:24:49 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + K-points division: npool = 2 + R & G space division: proc/nbgrp/npool/nimage = 2 + Waiting for input... + Reading input from standard input + Message from routine read_cards : + DEPRECATED: no units specified in CELL_PARAMETERS card + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 594 594 180 18148 18148 3070 + Max 595 595 181 18149 18149 3075 + Sum 1189 1189 361 36297 36297 6145 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.6415 a.u. + unit-cell volume = 762.0804 (a.u.)^3 + number of atoms/cell = 9 + number of atomic types = 2 + number of electrons = 48.00 + number of Kohn-Sham states= 24 + kinetic-energy cutoff = 50.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.641538 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 -1.732058 0.000000 ) + a(2) = ( 1.000000 1.732058 0.000000 ) + a(3) = ( 0.000000 0.000000 2.200000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.500000 -0.288674 0.000000 ) + b(2) = ( 0.500000 0.288674 0.000000 ) + b(3) = ( 0.000000 0.000000 0.454545 ) + + + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-tm-gipaw.UPF + MD5 check sum: 744ed8b2dc623e0d56f5dfff7afbe95f + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1141 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + PseudoPot. # 2 for O read from file: + ./pseudo/O.pbe-tm-gipaw.UPF + MD5 check sum: 12b6f10dd62b8d732352127d12073df4 + Pseudo is Norm-conserving, Zval = 6.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 1095 points, 1 beta functions with: + l(1) = 0 + + atomic species valence mass pseudopotential + Si 4.00 28.08600 Si( 1.00) + O 6.00 15.99900 O ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 2) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 -1 ) + + cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.4701000 -0.8142405 0.7333333 ) + 2 Si tau( 2) = ( 0.4701000 0.8142405 1.4666667 ) + 3 Si tau( 3) = ( -0.9402000 0.0000000 0.0000000 ) + 4 O tau( 4) = ( 0.6813000 -0.2537465 0.4716800 ) + 5 O tau( 5) = ( -0.1209000 0.7168988 1.2050133 ) + 6 O tau( 6) = ( -0.5604000 -0.4631523 1.9383467 ) + 7 O tau( 7) = ( 0.6813000 0.2537465 -0.4716800 ) + 8 O tau( 8) = ( -0.1209000 -0.7168988 0.9949867 ) + 9 O tau( 9) = ( -0.5604000 0.4631523 0.2616533 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.4701000 0.0000000 0.3333333 ) + 2 Si tau( 2) = ( 0.0000000 0.4701000 0.6666667 ) + 3 Si tau( 3) = ( -0.4701000 -0.4701000 0.0000000 ) + 4 O tau( 4) = ( 0.4139000 0.2674000 0.2144000 ) + 5 O tau( 5) = ( -0.2674000 0.1465000 0.5477333 ) + 6 O tau( 6) = ( -0.1465000 -0.4139000 0.8810667 ) + 7 O tau( 7) = ( 0.2674000 0.4139000 -0.2144000 ) + 8 O tau( 8) = ( 0.1465000 -0.2674000 0.4522667 ) + 9 O tau( 9) = ( -0.4139000 -0.1465000 0.1189333 ) + + number of k points= 10 + cart. coord. in units 2pi/alat + k( 1) = ( 0.1666667 0.0000000 0.0757576), wk = 0.2962963 + k( 2) = ( 0.1666667 0.0000000 -0.2272727), wk = 0.1481481 + k( 3) = ( -0.1666667 -0.1924493 0.0757576), wk = 0.2962963 + k( 4) = ( -0.1666667 -0.1924493 -0.2272727), wk = 0.2962963 + k( 5) = ( -0.0000000 -0.0962246 0.0757576), wk = 0.1481481 + k( 6) = ( -0.0000000 -0.0962246 -0.2272727), wk = 0.1481481 + k( 7) = ( -0.5000000 0.0000000 0.0757576), wk = 0.1481481 + k( 8) = ( -0.5000000 0.0000000 -0.2272727), wk = 0.0740741 + k( 9) = ( 0.1666667 -0.1924493 -0.0757576), wk = 0.2962963 + k( 10) = ( 0.0000000 -0.0962246 -0.0757576), wk = 0.1481481 + + cryst. coord. + k( 1) = ( 0.1666667 0.1666667 0.1666667), wk = 0.2962963 + k( 2) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1481481 + k( 3) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.2962963 + k( 4) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.2962963 + k( 5) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.1481481 + k( 6) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.1481481 + k( 7) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.1481481 + k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0740741 + k( 9) = ( 0.5000000 -0.1666667 -0.1666667), wk = 0.2962963 + k( 10) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.1481481 + + Dense grid: 36297 G-vectors FFT dimensions: ( 45, 45, 45) + + Dynamical RAM for wfc: 0.83 MB + + Dynamical RAM for wfc (w. buffer): 5.00 MB + + Dynamical RAM for str. fact: 0.55 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.62 MB + + Dynamical RAM for qrad: 0.19 MB + + Dynamical RAM for rho,v,vnew: 1.90 MB + + Dynamical RAM for rhoin: 0.63 MB + + Dynamical RAM for rho*nmix: 4.43 MB + + Dynamical RAM for G-vectors: 1.18 MB + + Dynamical RAM for h,s,v(r/c): 0.11 MB + + Dynamical RAM for : 0.01 MB + + Dynamical RAM for psi: 1.67 MB + + Dynamical RAM for hpsi: 1.67 MB + + Dynamical RAM for wfcinit/wfcrot: 3.60 MB + + Estimated static dynamical RAM per process > 17.12 MB + + Estimated max dynamical RAM per process > 20.72 MB + + Estimated total dynamical RAM > 82.87 MB + + Initial potential from superposition of free atoms + + starting charge 40.41467, renormalised to 48.00000 + Starting wfcs are 51 randomized atomic wfcs + + total cpu time spent up to now is 1.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-04, avg # of iterations = 4.8 + + total cpu time spent up to now is 2.6 secs + + total energy = -216.22514952 Ry + estimated scf accuracy < 0.46583526 Ry + + iteration # 2 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.70E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 3.6 secs + + total energy = -216.28834997 Ry + estimated scf accuracy < 0.08057039 Ry + + iteration # 3 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.68E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 4.6 secs + + total energy = -216.30455899 Ry + estimated scf accuracy < 0.00699114 Ry + + iteration # 4 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.46E-05, avg # of iterations = 1.5 + + total cpu time spent up to now is 5.4 secs + + total energy = -216.30505174 Ry + estimated scf accuracy < 0.00022998 Ry + + iteration # 5 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.79E-07, avg # of iterations = 3.0 + + total cpu time spent up to now is 6.5 secs + + total energy = -216.30518435 Ry + estimated scf accuracy < 0.00014634 Ry + + iteration # 6 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.05E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.6 secs + + total energy = -216.30522323 Ry + estimated scf accuracy < 0.00001170 Ry + + iteration # 7 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.44E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 8.6 secs + + total energy = -216.30522595 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 8 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.63E-10, avg # of iterations = 1.6 + + total cpu time spent up to now is 9.3 secs + + total energy = -216.30522588 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 9 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.28E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 10.4 secs + + total energy = -216.30522592 Ry + estimated scf accuracy < 9.5E-09 Ry + + iteration # 10 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.98E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 11.3 secs + + total energy = -216.30522592 Ry + estimated scf accuracy < 4.6E-10 Ry + + iteration # 11 ecut= 50.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.56E-13, avg # of iterations = 2.1 + + total cpu time spent up to now is 12.3 secs + + End of self-consistent calculation + + k = 0.1667 0.0000 0.0758 ( 4553 PWs) bands (ev): + + -16.5038 -15.6490 -15.1061 -14.6170 -14.5866 -14.5511 -5.8909 -4.8712 + -3.3026 -2.8283 -2.5869 -2.3203 -0.5537 -0.1424 0.0279 0.2840 + 0.5807 1.0200 1.1187 1.4017 1.6743 1.8251 2.2575 2.5520 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.1667 0.0000-0.2273 ( 4560 PWs) bands (ev): + + -16.2518 -16.0650 -14.9422 -14.6262 -14.5722 -14.5576 -6.1522 -4.1632 + -3.7995 -2.7561 -2.6978 -2.2217 -0.4747 -0.3966 0.2078 0.2640 + 0.5917 1.0317 1.1822 1.3874 1.5477 2.0768 2.2320 2.3884 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.1667-0.1924 0.0758 ( 4545 PWs) bands (ev): + + -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 + -3.6131 -2.8188 -2.5879 -2.1124 -0.4992 -0.2804 -0.0965 0.3355 + 0.6159 0.8448 1.1728 1.3253 1.5869 1.9759 2.2087 2.5518 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.1667-0.1924-0.2273 ( 4544 PWs) bands (ev): + + -16.2106 -15.7984 -15.2783 -14.6561 -14.5859 -14.5777 -5.6105 -4.6148 + -3.8671 -2.6617 -2.5107 -2.3458 -0.6265 -0.4473 0.0820 0.4551 + 0.6215 0.9361 1.4438 1.5295 1.6880 1.8700 2.0346 2.3013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.0962 0.0758 ( 4560 PWs) bands (ev): + + -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 + -3.0957 -2.8507 -2.6519 -2.4320 -0.5087 -0.1425 -0.0001 0.3619 + 0.7425 1.0444 1.1156 1.3358 1.6814 1.9052 2.2766 2.5200 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.0962-0.2273 ( 4538 PWs) bands (ev): + + -16.2894 -16.2253 -14.7071 -14.6012 -14.5665 -14.5304 -6.5149 -3.8666 + -3.7062 -2.9068 -2.8587 -2.1175 -0.2634 -0.2468 0.0654 0.4579 + 0.5314 0.9416 1.0116 1.2046 1.4676 2.2911 2.3213 2.4942 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000 0.0000 0.0758 ( 4540 PWs) bands (ev): + + -16.2721 -15.7959 -15.2120 -14.6347 -14.6028 -14.5672 -5.7378 -4.7381 + -3.4591 -2.8408 -2.6364 -2.1131 -0.4944 -0.3810 0.0376 0.2614 + 0.6749 0.7995 1.0717 1.4544 1.6590 1.8470 2.2720 2.5411 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000 0.0000-0.2273 ( 4536 PWs) bands (ev): + + -16.2180 -15.7699 -15.3124 -14.6611 -14.5831 -14.5616 -5.6209 -4.6487 + -3.7853 -2.7272 -2.4557 -2.3449 -0.5930 -0.5738 0.1769 0.5085 + 0.5213 1.0675 1.3496 1.4698 1.7302 1.7818 2.0215 2.4226 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.1667-0.1924-0.0758 ( 4545 PWs) bands (ev): + + -16.2753 -15.7893 -15.2146 -14.6336 -14.6083 -14.5640 -5.7524 -4.6500 + -3.6136 -2.8097 -2.5935 -2.1269 -0.5384 -0.2565 -0.0747 0.3972 + 0.6011 0.8389 1.0723 1.3739 1.6281 1.9089 2.2807 2.5206 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.0962-0.0758 ( 4560 PWs) bands (ev): + + -16.6508 -15.6109 -14.9827 -14.5970 -14.5569 -14.5419 -6.0709 -4.9417 + -3.1006 -2.8512 -2.6686 -2.4037 -0.4808 -0.1678 0.0058 0.3218 + 0.6981 1.1153 1.1385 1.3133 1.7225 1.8600 2.2533 2.5466 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 2.5520 + +! total energy = -216.30522592 Ry + estimated scf accuracy < 4.2E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = -104.22898824 Ry + hartree contribution = 77.75162370 Ry + xc contribution = -50.86589694 Ry + ewald contribution = -138.96196445 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00076915 -0.00130705 0.00001745 + atom 2 type 1 force = 0.00076915 0.00130705 -0.00001745 + atom 3 type 1 force = -0.00151491 0.00000000 0.00000000 + atom 4 type 2 force = -0.00645324 0.01288683 0.00461734 + atom 5 type 2 force = -0.00790507 -0.01205431 0.00460217 + atom 6 type 2 force = 0.01434661 -0.00092153 0.00441121 + atom 7 type 2 force = -0.00645324 -0.01288683 -0.00461734 + atom 8 type 2 force = -0.00790507 0.01205431 -0.00460217 + atom 9 type 2 force = 0.01434661 0.00092153 -0.00441121 + The non-local contrib. to forces + atom 1 type 1 force = -0.00288574 0.00500255 0.00004080 + atom 2 type 1 force = -0.00288574 -0.00500255 -0.00004080 + atom 3 type 1 force = 0.00577499 0.00000000 0.00000000 + atom 4 type 2 force = 0.40142383 -0.74604036 -0.49126562 + atom 5 type 2 force = 0.44540009 0.72075868 -0.49131085 + atom 6 type 2 force = -0.84678929 0.02541046 -0.49130022 + atom 7 type 2 force = 0.40142383 0.74604036 0.49126562 + atom 8 type 2 force = 0.44540009 -0.72075868 0.49131085 + atom 9 type 2 force = -0.84678929 -0.02541046 0.49130022 + The ionic contribution to forces + atom 1 type 1 force = -0.02624446 0.04549851 -0.00003980 + atom 2 type 1 force = -0.02624446 -0.04549851 0.00003980 + atom 3 type 1 force = 0.05254218 0.00000000 -0.00000000 + atom 4 type 2 force = -2.01280941 2.87798355 1.63888123 + atom 5 type 2 force = -1.48603190 -3.18215155 1.63886102 + atom 6 type 2 force = 3.49881469 0.30413529 1.63885390 + atom 7 type 2 force = -2.01280941 -2.87798355 -1.63888123 + atom 8 type 2 force = -1.48603190 3.18215155 -1.63886102 + atom 9 type 2 force = 3.49881469 -0.30413529 -1.63885390 + The local contribution to forces + atom 1 type 1 force = 0.02989960 -0.05180712 0.00001590 + atom 2 type 1 force = 0.02989960 0.05180712 -0.00001590 + atom 3 type 1 force = -0.05983332 -0.00000000 0.00000000 + atom 4 type 2 force = 1.60493145 -2.11905442 -1.14299788 + atom 5 type 2 force = 1.03272684 2.44933826 -1.14294760 + atom 6 type 2 force = -2.63767832 -0.33046676 -1.14314185 + atom 7 type 2 force = 1.60493145 2.11905442 1.14299788 + atom 8 type 2 force = 1.03272684 -2.44933826 1.14294760 + atom 9 type 2 force = -2.63767832 0.33046676 1.14314185 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000025 -0.00000098 0.00000054 + atom 2 type 1 force = -0.00000025 0.00000098 -0.00000054 + atom 3 type 1 force = 0.00000124 -0.00000000 -0.00000000 + atom 4 type 2 force = 0.00000089 -0.00000193 -0.00000039 + atom 5 type 2 force = -0.00000010 0.00000031 -0.00000040 + atom 6 type 2 force = -0.00000047 -0.00000053 -0.00000061 + atom 7 type 2 force = 0.00000089 0.00000193 0.00000039 + atom 8 type 2 force = -0.00000010 -0.00000031 0.00000040 + atom 9 type 2 force = -0.00000047 0.00000053 0.00000061 + + Total force = 0.037083 Total SCF correction = 0.000004 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -232.93 + -0.00158138 0.00000000 0.00000000 -232.63 0.00 0.00 + 0.00000000 -0.00158258 0.00000016 0.00 -232.81 0.02 + 0.00000000 0.00000016 -0.00158623 0.00 0.02 -233.34 + + kinetic stress (kbar) 19071.35 0.00 0.00 + 0.00 19071.08 0.02 + 0.00 0.02 19040.76 + + local stress (kbar) -17365.69 0.00 0.00 + 0.00 -17365.56 0.03 + 0.00 0.03 -18602.52 + + nonloc. stress (kbar) 5510.24 0.00 0.00 + 0.00 5510.24 -0.00 + 0.00 -0.00 5518.83 + + hartree stress (kbar) 4856.45 -0.00 -0.00 + -0.00 4856.42 -0.01 + -0.00 -0.01 5295.60 + + exc-cor stress (kbar) -3090.98 0.00 -0.00 + 0.00 -3090.98 -0.00 + -0.00 -0.00 -3090.07 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -9214.00 -0.00 0.00 + -0.00 -9214.01 -0.02 + 0.00 -0.02 -8395.95 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + + Writing output data file /tmp/ceresoli/quartz.save/ + + init_run : 0.88s CPU 0.91s WALL ( 1 calls) + electrons : 10.94s CPU 11.20s WALL ( 1 calls) + forces : 0.17s CPU 0.17s WALL ( 1 calls) + stress : 0.33s CPU 0.33s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.49s CPU 0.50s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 5 calls) + wfcinit:wfcr : 0.44s CPU 0.45s WALL ( 5 calls) + potinit : 0.11s CPU 0.13s WALL ( 1 calls) + hinit0 : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by electrons: + c_bands : 8.68s CPU 8.91s WALL ( 11 calls) + sum_band : 1.61s CPU 1.64s WALL ( 11 calls) + v_of_rho : 0.54s CPU 0.55s WALL ( 12 calls) + v_h : 0.03s CPU 0.03s WALL ( 12 calls) + v_xc : 0.51s CPU 0.52s WALL ( 12 calls) + mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.26s CPU 0.26s WALL ( 125 calls) + cegterg : 8.41s CPU 8.64s WALL ( 55 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) + sum_band:loo : 1.53s CPU 1.55s WALL ( 11 calls) + sum_band:buf : 0.04s CPU 0.04s WALL ( 55 calls) + sum_band:ini : 0.12s CPU 0.12s WALL ( 55 calls) + + Called by *egterg: + cdiaghg : 0.24s CPU 0.24s WALL ( 179 calls) + cegterg:over : 0.35s CPU 0.36s WALL ( 124 calls) + cegterg:upda : 0.19s CPU 0.19s WALL ( 124 calls) + cegterg:last : 0.30s CPU 0.30s WALL ( 120 calls) + h_psi : 7.53s CPU 7.76s WALL ( 184 calls) + g_psi : 0.04s CPU 0.04s WALL ( 124 calls) + + Called by h_psi: + h_psi:calbec : 0.20s CPU 0.20s WALL ( 184 calls) + vloc_psi : 7.11s CPU 7.33s WALL ( 184 calls) + add_vuspsi : 0.16s CPU 0.16s WALL ( 184 calls) + + General routines + calbec : 0.21s CPU 0.22s WALL ( 209 calls) + fft : 0.18s CPU 0.19s WALL ( 127 calls) + ffts : 0.02s CPU 0.02s WALL ( 11 calls) + fftw : 7.26s CPU 7.47s WALL ( 9744 calls) + + Parallel routines + fft_scatt_xy : 1.07s CPU 1.10s WALL ( 9882 calls) + fft_scatt_yz : 1.06s CPU 1.09s WALL ( 9882 calls) + + PWSCF : 12.51s CPU 12.82s WALL + + + This run was terminated on: 11:25: 2 12Apr2021 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/NMR/NC/quartz-nmr.out_1cpu b/tests/NMR/NC/quartz-nmr.out_1cpu index 90c2de6..f3f5678 100644 --- a/tests/NMR/NC/quartz-nmr.out_1cpu +++ b/tests/NMR/NC/quartz-nmr.out_1cpu @@ -1,5 +1,5 @@ - Program GIPAW v.6.6 starts on 19Nov2020 at 11:42:32 + Program GIPAW v.6.7MaX starts on 12Apr2021 at 11:14:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -12,9 +12,8 @@ Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes - Fft bands division: nmany = 1 - ***** This is GIPAW git revision e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb ***** + ***** This is GIPAW git revision 730e98ffa6362d6e6caca29e6de14ccf643ffb21 ***** ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** ***** in publications or presentations arising from this work. ***** @@ -213,7 +212,7 @@ cgsolve_all iterations 27 anorm= 0.65E-07 cgsolve_all iterations 27 anorm= 0.65E-07 - k-point # 2 of 10 pool # 1 cpu time: 55.1 + k-point # 2 of 10 pool # 1 cpu time: 41.5 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -313,7 +312,7 @@ cgsolve_all iterations 26 anorm= 0.67E-07 cgsolve_all iterations 26 anorm= 0.73E-07 - k-point # 3 of 10 pool # 1 cpu time: 108.2 + k-point # 3 of 10 pool # 1 cpu time: 80.4 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -413,7 +412,7 @@ cgsolve_all iterations 27 anorm= 0.76E-07 cgsolve_all iterations 27 anorm= 0.74E-07 - k-point # 4 of 10 pool # 1 cpu time: 181.5 + k-point # 4 of 10 pool # 1 cpu time: 122.2 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -513,7 +512,7 @@ cgsolve_all iterations 26 anorm= 0.72E-07 cgsolve_all iterations 25 anorm= 0.72E-07 - k-point # 5 of 10 pool # 1 cpu time: 229.3 + k-point # 5 of 10 pool # 1 cpu time: 161.9 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -613,7 +612,7 @@ cgsolve_all iterations 27 anorm= 0.69E-07 cgsolve_all iterations 28 anorm= 0.73E-07 - k-point # 6 of 10 pool # 1 cpu time: 278.4 + k-point # 6 of 10 pool # 1 cpu time: 202.9 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -713,7 +712,7 @@ cgsolve_all iterations 26 anorm= 0.69E-07 cgsolve_all iterations 26 anorm= 0.66E-07 - k-point # 7 of 10 pool # 1 cpu time: 326.1 + k-point # 7 of 10 pool # 1 cpu time: 242.7 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -813,7 +812,7 @@ cgsolve_all iterations 26 anorm= 0.70E-07 cgsolve_all iterations 27 anorm= 0.68E-07 - k-point # 8 of 10 pool # 1 cpu time: 396.6 + k-point # 8 of 10 pool # 1 cpu time: 283.9 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -913,7 +912,7 @@ cgsolve_all iterations 25 anorm= 0.64E-07 cgsolve_all iterations 25 anorm= 0.65E-07 - k-point # 9 of 10 pool # 1 cpu time: 476.6 + k-point # 9 of 10 pool # 1 cpu time: 322.2 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -1013,7 +1012,7 @@ cgsolve_all iterations 27 anorm= 0.73E-07 cgsolve_all iterations 27 anorm= 0.68E-07 - k-point # 10 of 10 pool # 1 cpu time: 554.3 + k-point # 10 of 10 pool # 1 cpu time: 363.0 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -1414,39 +1413,39 @@ O 9 sigma_33= 270.39 axis=( 0.368736 0.718788 0.589388) Initialization: - gipaw_setup : 0.17s CPU 0.17s WALL ( 1 calls) + gipaw_setup : 0.14s CPU 0.14s WALL ( 1 calls) Linear response - greenf : 476.55s CPU 481.49s WALL ( 210 calls) - cgsolve : 474.57s CPU 479.47s WALL ( 210 calls) - ch_psi : 462.00s CPU 466.68s WALL ( 5581 calls) - h_psiq : 429.60s CPU 433.88s WALL ( 5581 calls) + greenf : 312.14s CPU 312.90s WALL ( 210 calls) + cgsolve : 310.82s CPU 311.58s WALL ( 210 calls) + ch_psi : 301.74s CPU 302.43s WALL ( 5581 calls) + h_psiq : 279.63s CPU 280.22s WALL ( 5581 calls) Apply operators - h_psi : 479.68s CPU 484.41s WALL ( 6498 calls) - apply_vel : 3.81s CPU 3.98s WALL ( 210 calls) + h_psi : 314.16s CPU 314.90s WALL ( 6498 calls) + apply_vel : 2.50s CPU 2.60s WALL ( 210 calls) Induced current - j_para : 60.77s CPU 61.25s WALL ( 120 calls) - biot_savart : 0.07s CPU 0.07s WALL ( 1 calls) + j_para : 36.95s CPU 37.01s WALL ( 120 calls) + biot_savart : 0.02s CPU 0.02s WALL ( 1 calls) Other routines General routines - calbec : 19.18s CPU 19.37s WALL ( 18630 calls) - fft : 0.06s CPU 0.07s WALL ( 29 calls) - fftw : 452.14s CPU 456.42s WALL ( 341066 calls) - davcio : 0.06s CPU 0.09s WALL ( 160 calls) + calbec : 13.24s CPU 13.28s WALL ( 18630 calls) + fft : 0.03s CPU 0.03s WALL ( 29 calls) + fftw : 307.56s CPU 308.26s WALL ( 341066 calls) + davcio : 0.05s CPU 0.07s WALL ( 160 calls) Parallel routines Plugins - GIPAW : 10m14.60s CPU 10m21.43s WALL + GIPAW : 6m42.36s CPU 6m43.89s WALL - This run was terminated on: 11:52:53 19Nov2020 + This run was terminated on: 11:21: 0 12Apr2021 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/NMR/NC/quartz-nmr.out_4cpu b/tests/NMR/NC/quartz-nmr.out_4cpu index ff75b3d..b28063e 100644 --- a/tests/NMR/NC/quartz-nmr.out_4cpu +++ b/tests/NMR/NC/quartz-nmr.out_4cpu @@ -1,5 +1,5 @@ - Program GIPAW v.6.6 starts on 19Nov2020 at 11:53:29 + Program GIPAW v.6.7MaX starts on 12Apr2021 at 11:21:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -13,9 +13,8 @@ MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 - Fft bands division: nmany = 1 - ***** This is GIPAW git revision e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb ***** + ***** This is GIPAW git revision 730e98ffa6362d6e6caca29e6de14ccf643ffb21 ***** ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** ***** in publications or presentations arising from this work. ***** @@ -116,7 +115,7 @@ Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13 Starting from scratch - k-point # 1 of 10 pool # 1 cpu time: 0.6 + k-point # 1 of 10 pool # 1 cpu time: 0.4 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -216,7 +215,7 @@ cgsolve_all iterations 27 anorm= 0.65E-07 cgsolve_all iterations 27 anorm= 0.65E-07 - k-point # 2 of 10 pool # 1 cpu time: 60.9 + k-point # 2 of 10 pool # 1 cpu time: 21.6 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -316,7 +315,7 @@ cgsolve_all iterations 26 anorm= 0.67E-07 cgsolve_all iterations 26 anorm= 0.73E-07 - k-point # 3 of 10 pool # 1 cpu time: 121.0 + k-point # 3 of 10 pool # 1 cpu time: 42.3 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -416,7 +415,7 @@ cgsolve_all iterations 27 anorm= 0.76E-07 cgsolve_all iterations 27 anorm= 0.74E-07 - k-point # 4 of 10 pool # 1 cpu time: 183.0 + k-point # 4 of 10 pool # 1 cpu time: 63.5 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -516,7 +515,7 @@ cgsolve_all iterations 26 anorm= 0.72E-07 cgsolve_all iterations 25 anorm= 0.72E-07 - k-point # 5 of 10 pool # 1 cpu time: 234.1 + k-point # 5 of 10 pool # 1 cpu time: 85.1 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -616,7 +615,7 @@ cgsolve_all iterations 27 anorm= 0.69E-07 cgsolve_all iterations 28 anorm= 0.73E-07 - k-point # 6 of 10 pool # 1 cpu time: 288.2 + k-point # 6 of 10 pool # 1 cpu time: 107.8 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -716,7 +715,7 @@ cgsolve_all iterations 26 anorm= 0.69E-07 cgsolve_all iterations 26 anorm= 0.66E-07 - k-point # 7 of 10 pool # 1 cpu time: 340.0 + k-point # 7 of 10 pool # 1 cpu time: 130.2 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -816,7 +815,7 @@ cgsolve_all iterations 26 anorm= 0.70E-07 cgsolve_all iterations 27 anorm= 0.68E-07 - k-point # 8 of 10 pool # 1 cpu time: 400.7 + k-point # 8 of 10 pool # 1 cpu time: 151.3 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -916,7 +915,7 @@ cgsolve_all iterations 25 anorm= 0.64E-07 cgsolve_all iterations 25 anorm= 0.65E-07 - k-point # 9 of 10 pool # 1 cpu time: 458.2 + k-point # 9 of 10 pool # 1 cpu time: 171.7 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -1016,7 +1015,7 @@ cgsolve_all iterations 27 anorm= 0.73E-07 cgsolve_all iterations 27 anorm= 0.68E-07 - k-point # 10 of 10 pool # 1 cpu time: 518.9 + k-point # 10 of 10 pool # 1 cpu time: 192.9 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 4.0 @@ -1417,39 +1416,39 @@ O 9 sigma_33= 270.38 axis=( 0.368732 0.718789 0.589388) Initialization: - gipaw_setup : 0.11s CPU 0.12s WALL ( 1 calls) + gipaw_setup : 0.06s CPU 0.07s WALL ( 1 calls) Linear response - greenf : 420.50s CPU 441.21s WALL ( 210 calls) - cgsolve : 418.85s CPU 439.50s WALL ( 210 calls) - ch_psi : 404.24s CPU 424.51s WALL ( 5581 calls) - h_psiq : 372.34s CPU 391.70s WALL ( 5581 calls) + greenf : 157.28s CPU 165.24s WALL ( 210 calls) + cgsolve : 156.55s CPU 164.49s WALL ( 210 calls) + ch_psi : 149.26s CPU 157.07s WALL ( 5581 calls) + h_psiq : 135.89s CPU 143.28s WALL ( 5581 calls) Apply operators - h_psi : 415.90s CPU 437.70s WALL ( 6495 calls) - apply_vel : 2.83s CPU 2.91s WALL ( 210 calls) + h_psi : 151.15s CPU 159.45s WALL ( 6495 calls) + apply_vel : 1.41s CPU 1.44s WALL ( 210 calls) Induced current - j_para : 58.98s CPU 61.94s WALL ( 120 calls) - biot_savart : 0.03s CPU 0.05s WALL ( 1 calls) + j_para : 18.30s CPU 19.27s WALL ( 120 calls) + biot_savart : 0.01s CPU 0.02s WALL ( 1 calls) Other routines General routines - calbec : 18.42s CPU 19.18s WALL ( 18627 calls) - fft : 0.05s CPU 0.07s WALL ( 29 calls) - fftw : 382.20s CPU 402.32s WALL ( 341190 calls) - davcio : 0.06s CPU 0.08s WALL ( 160 calls) + calbec : 8.76s CPU 9.14s WALL ( 18627 calls) + fft : 0.02s CPU 0.03s WALL ( 29 calls) + fftw : 143.83s CPU 151.77s WALL ( 341190 calls) + davcio : 0.03s CPU 0.04s WALL ( 160 calls) Parallel routines Plugins - GIPAW : 9m 8.86s CPU 9m36.11s WALL + GIPAW : 3m24.29s CPU 3m34.65s WALL - This run was terminated on: 12: 3: 5 19Nov2020 + This run was terminated on: 11:24:49 12Apr2021 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/NMR/NC/quartz-nmr.out_4cpu_2pool b/tests/NMR/NC/quartz-nmr.out_4cpu_2pool index 788091f..aa969fd 100644 --- a/tests/NMR/NC/quartz-nmr.out_4cpu_2pool +++ b/tests/NMR/NC/quartz-nmr.out_4cpu_2pool @@ -1,5 +1,5 @@ - Program GIPAW v.6.6 starts on 19Nov2020 at 12: 3:40 + Program GIPAW v.6.7MaX starts on 12Apr2021 at 11:25: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -14,9 +14,8 @@ MPI processes distributed on 1 nodes K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 - Fft bands division: nmany = 1 - ***** This is GIPAW git revision e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb ***** + ***** This is GIPAW git revision 730e98ffa6362d6e6caca29e6de14ccf643ffb21 ***** ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** ***** in publications or presentations arising from this work. ***** @@ -112,8 +111,8 @@ Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13 Starting from scratch - k-point # 1 of 5 pool # 1 cpu time: 0.8 - k-point # 1 of 5 pool # 2 cpu time: 0.8 + k-point # 1 of 5 pool # 2 cpu time: 0.5 + k-point # 1 of 5 pool # 1 cpu time: 0.5 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 5.0 @@ -212,9 +211,9 @@ cgsolve_all iterations 27 anorm= 0.73E-07 cgsolve_all iterations 27 anorm= 0.65E-07 cgsolve_all iterations 27 anorm= 0.65E-07 + k-point # 2 of 5 pool # 2 cpu time: 39.8 - k-point # 2 of 5 pool # 1 cpu time: 58.0 - k-point # 2 of 5 pool # 2 cpu time: 58.0 + k-point # 2 of 5 pool # 1 cpu time: 39.9 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 5.0 @@ -314,10 +313,10 @@ cgsolve_all iterations 26 anorm= 0.67E-07 cgsolve_all iterations 26 anorm= 0.73E-07 - k-point # 3 of 5 pool # 1 cpu time: 128.0 + k-point # 3 of 5 pool # 1 cpu time: 78.8 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - k-point # 3 of 5 pool # 2 cpu time: 128.2 + k-point # 3 of 5 pool # 2 cpu time: 78.9 ethr = 1.00E-14, avg # of iterations = 5.0 eigenvalues at k: -16.2776 -15.7811 -15.2252 -14.6300 -14.6062 -14.5650 -5.7528 -4.6517 @@ -414,9 +413,9 @@ cgsolve_all iterations 27 anorm= 0.69E-07 cgsolve_all iterations 27 anorm= 0.76E-07 cgsolve_all iterations 27 anorm= 0.74E-07 - k-point # 4 of 5 pool # 2 cpu time: 177.1 + k-point # 4 of 5 pool # 2 cpu time: 117.6 - k-point # 4 of 5 pool # 1 cpu time: 177.5 + k-point # 4 of 5 pool # 1 cpu time: 117.8 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 5.0 @@ -516,10 +515,10 @@ cgsolve_all iterations 26 anorm= 0.72E-07 cgsolve_all iterations 25 anorm= 0.72E-07 - k-point # 5 of 5 pool # 1 cpu time: 237.8 + k-point # 5 of 5 pool # 1 cpu time: 156.8 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS - k-point # 5 of 5 pool # 2 cpu time: 238.0 + k-point # 5 of 5 pool # 2 cpu time: 157.0 ethr = 1.00E-14, avg # of iterations = 5.0 eigenvalues at k: -16.6504 -15.6152 -14.9724 -14.5971 -14.5688 -14.5365 -6.0705 -4.9420 @@ -918,39 +917,39 @@ O 9 sigma_33= 270.39 axis=( 0.368756 0.718771 0.589395) Initialization: - gipaw_setup : 0.21s CPU 0.22s WALL ( 1 calls) + gipaw_setup : 0.11s CPU 0.12s WALL ( 1 calls) Linear response - greenf : 253.66s CPU 262.37s WALL ( 105 calls) - cgsolve : 252.57s CPU 261.25s WALL ( 105 calls) - ch_psi : 244.21s CPU 252.73s WALL ( 2789 calls) - h_psiq : 225.41s CPU 233.58s WALL ( 2789 calls) + greenf : 145.11s CPU 148.86s WALL ( 105 calls) + cgsolve : 144.40s CPU 148.14s WALL ( 105 calls) + ch_psi : 138.21s CPU 141.89s WALL ( 2789 calls) + h_psiq : 125.36s CPU 128.89s WALL ( 2789 calls) Apply operators - h_psi : 251.84s CPU 261.18s WALL ( 3252 calls) - apply_vel : 1.97s CPU 2.01s WALL ( 105 calls) + h_psi : 139.27s CPU 143.25s WALL ( 3252 calls) + apply_vel : 1.39s CPU 1.41s WALL ( 105 calls) Induced current - j_para : 35.56s CPU 36.78s WALL ( 60 calls) - biot_savart : 0.17s CPU 0.17s WALL ( 1 calls) + j_para : 19.58s CPU 20.11s WALL ( 60 calls) + biot_savart : 0.04s CPU 0.04s WALL ( 1 calls) Other routines General routines - calbec : 10.93s CPU 11.25s WALL ( 9315 calls) - fft : 0.18s CPU 0.19s WALL ( 29 calls) - fftw : 235.41s CPU 244.09s WALL ( 170720 calls) - davcio : 0.03s CPU 0.05s WALL ( 80 calls) + calbec : 7.85s CPU 7.99s WALL ( 9315 calls) + fft : 0.04s CPU 0.05s WALL ( 29 calls) + fftw : 130.22s CPU 134.04s WALL ( 170720 calls) + davcio : 0.03s CPU 0.04s WALL ( 80 calls) Parallel routines Plugins - GIPAW : 5m35.54s CPU 5m47.26s WALL + GIPAW : 3m12.39s CPU 3m17.49s WALL - This run was terminated on: 12: 9:27 19Nov2020 + This run was terminated on: 11:28:20 12Apr2021 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/NMR/NC/quartz-scf.out_1cpu b/tests/NMR/NC/quartz-scf.out_1cpu index a3b675d..e82fbbb 100644 --- a/tests/NMR/NC/quartz-scf.out_1cpu +++ b/tests/NMR/NC/quartz-scf.out_1cpu @@ -1,5 +1,5 @@ - Program PWSCF v.6.6 starts on 19Nov2020 at 11:41:47 + Program PWSCF v.6.7MaX starts on 12Apr2021 at 11:13:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -12,7 +12,6 @@ Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes - Fft bands division: nmany = 1 Waiting for input... Reading input from standard input Message from routine read_cards : @@ -45,7 +44,7 @@ number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry - convergence threshold = 1.0E-10 + scf convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC @@ -205,7 +204,7 @@ starting charge 40.41467, renormalised to 48.00000 Starting wfcs are 51 randomized atomic wfcs - total cpu time spent up to now is 2.2 secs + total cpu time spent up to now is 1.1 secs Self-consistent Calculation @@ -213,7 +212,7 @@ Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 4.8 - total cpu time spent up to now is 7.0 secs + total cpu time spent up to now is 3.0 secs total energy = -216.22514407 Ry estimated scf accuracy < 0.46585106 Ry @@ -222,7 +221,7 @@ Davidson diagonalization with overlap ethr = 9.71E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 10.1 secs + total cpu time spent up to now is 4.3 secs total energy = -216.28834233 Ry estimated scf accuracy < 0.08060782 Ry @@ -231,7 +230,7 @@ Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 14.5 secs + total cpu time spent up to now is 5.5 secs total energy = -216.30455926 Ry estimated scf accuracy < 0.00699155 Ry @@ -240,7 +239,7 @@ Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.5 - total cpu time spent up to now is 17.5 secs + total cpu time spent up to now is 6.4 secs total energy = -216.30505161 Ry estimated scf accuracy < 0.00023024 Ry @@ -249,7 +248,7 @@ Davidson diagonalization with overlap ethr = 4.80E-07, avg # of iterations = 3.0 - total cpu time spent up to now is 22.2 secs + total cpu time spent up to now is 8.1 secs total energy = -216.30518426 Ry estimated scf accuracy < 0.00014671 Ry @@ -258,7 +257,7 @@ Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.0 - total cpu time spent up to now is 26.4 secs + total cpu time spent up to now is 10.1 secs total energy = -216.30522363 Ry estimated scf accuracy < 0.00001166 Ry @@ -267,7 +266,7 @@ Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 2.0 - total cpu time spent up to now is 30.4 secs + total cpu time spent up to now is 12.1 secs total energy = -216.30522596 Ry estimated scf accuracy < 0.00000011 Ry @@ -276,7 +275,7 @@ Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 3.0 - total cpu time spent up to now is 34.7 secs + total cpu time spent up to now is 14.4 secs total energy = -216.30522585 Ry estimated scf accuracy < 0.00000031 Ry @@ -285,7 +284,7 @@ Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 2.0 - total cpu time spent up to now is 39.0 secs + total cpu time spent up to now is 16.4 secs total energy = -216.30522592 Ry estimated scf accuracy < 7.7E-09 Ry @@ -294,7 +293,7 @@ Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 2.0 - total cpu time spent up to now is 41.4 secs + total cpu time spent up to now is 18.3 secs total energy = -216.30522592 Ry estimated scf accuracy < 2.5E-10 Ry @@ -303,7 +302,7 @@ Davidson diagonalization with overlap ethr = 5.24E-13, avg # of iterations = 2.4 - total cpu time spent up to now is 44.0 secs + total cpu time spent up to now is 20.4 secs End of self-consistent calculation @@ -564,61 +563,61 @@ Writing output data file /tmp/ceresoli/quartz.save/ - init_run : 2.10s CPU 2.16s WALL ( 1 calls) - electrons : 41.65s CPU 41.83s WALL ( 1 calls) - forces : 0.16s CPU 0.16s WALL ( 1 calls) - stress : 0.52s CPU 0.53s WALL ( 1 calls) + init_run : 0.92s CPU 1.00s WALL ( 1 calls) + electrons : 19.23s CPU 19.29s WALL ( 1 calls) + forces : 0.14s CPU 0.14s WALL ( 1 calls) + stress : 0.42s CPU 0.42s WALL ( 1 calls) Called by init_run: - wfcinit : 1.90s CPU 1.95s WALL ( 1 calls) - wfcinit:atom : 0.03s CPU 0.03s WALL ( 10 calls) - wfcinit:wfcr : 1.76s CPU 1.80s WALL ( 10 calls) - potinit : 0.09s CPU 0.10s WALL ( 1 calls) - hinit0 : 0.09s CPU 0.09s WALL ( 1 calls) + wfcinit : 0.76s CPU 0.80s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 10 calls) + wfcinit:wfcr : 0.68s CPU 0.72s WALL ( 10 calls) + potinit : 0.08s CPU 0.08s WALL ( 1 calls) + hinit0 : 0.07s CPU 0.09s WALL ( 1 calls) Called by electrons: - c_bands : 35.25s CPU 35.39s WALL ( 11 calls) - sum_band : 5.67s CPU 5.70s WALL ( 11 calls) - v_of_rho : 0.62s CPU 0.63s WALL ( 12 calls) - v_h : 0.04s CPU 0.04s WALL ( 12 calls) - v_xc : 0.58s CPU 0.59s WALL ( 12 calls) - mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) + c_bands : 16.20s CPU 16.23s WALL ( 11 calls) + sum_band : 2.64s CPU 2.65s WALL ( 11 calls) + v_of_rho : 0.34s CPU 0.35s WALL ( 12 calls) + v_h : 0.01s CPU 0.01s WALL ( 12 calls) + v_xc : 0.33s CPU 0.34s WALL ( 12 calls) + mix_rho : 0.06s CPU 0.07s WALL ( 11 calls) Called by c_bands: - init_us_2 : 0.78s CPU 0.79s WALL ( 250 calls) - cegterg : 34.58s CPU 34.71s WALL ( 110 calls) + init_us_2 : 0.45s CPU 0.45s WALL ( 250 calls) + cegterg : 15.80s CPU 15.83s WALL ( 110 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) - sum_band:loo : 5.57s CPU 5.60s WALL ( 11 calls) - sum_band:buf : 0.07s CPU 0.07s WALL ( 110 calls) - sum_band:ini : 0.34s CPU 0.34s WALL ( 110 calls) + sum_band:loo : 2.58s CPU 2.60s WALL ( 11 calls) + sum_band:buf : 0.05s CPU 0.05s WALL ( 110 calls) + sum_band:ini : 0.20s CPU 0.20s WALL ( 110 calls) Called by *egterg: - cdiaghg : 0.38s CPU 0.39s WALL ( 377 calls) - cegterg:over : 1.18s CPU 1.18s WALL ( 267 calls) - cegterg:upda : 0.73s CPU 0.73s WALL ( 267 calls) - cegterg:last : 1.14s CPU 1.14s WALL ( 259 calls) - h_psi : 32.19s CPU 32.33s WALL ( 387 calls) - g_psi : 0.14s CPU 0.14s WALL ( 267 calls) + cdiaghg : 0.22s CPU 0.25s WALL ( 377 calls) + cegterg:over : 0.62s CPU 0.62s WALL ( 267 calls) + cegterg:upda : 0.32s CPU 0.32s WALL ( 267 calls) + cegterg:last : 0.55s CPU 0.55s WALL ( 259 calls) + h_psi : 14.43s CPU 14.46s WALL ( 387 calls) + g_psi : 0.06s CPU 0.06s WALL ( 267 calls) Called by h_psi: - h_psi:calbec : 0.46s CPU 0.46s WALL ( 387 calls) - vloc_psi : 31.15s CPU 31.27s WALL ( 387 calls) - add_vuspsi : 0.40s CPU 0.41s WALL ( 387 calls) + h_psi:calbec : 0.25s CPU 0.26s WALL ( 387 calls) + vloc_psi : 13.89s CPU 13.92s WALL ( 387 calls) + add_vuspsi : 0.19s CPU 0.19s WALL ( 387 calls) General routines - calbec : 0.49s CPU 0.50s WALL ( 437 calls) - fft : 0.17s CPU 0.18s WALL ( 127 calls) + calbec : 0.28s CPU 0.29s WALL ( 437 calls) + fft : 0.10s CPU 0.12s WALL ( 127 calls) ffts : 0.01s CPU 0.01s WALL ( 11 calls) - fftw : 30.18s CPU 30.30s WALL ( 20184 calls) + fftw : 14.57s CPU 14.60s WALL ( 20184 calls) Parallel routines - PWSCF : 44.48s CPU 44.75s WALL + PWSCF : 20.81s CPU 20.99s WALL - This run was terminated on: 11:42:32 19Nov2020 + This run was terminated on: 11:14:16 12Apr2021 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/NMR/NC/quartz-scf.out_4cpu b/tests/NMR/NC/quartz-scf.out_4cpu index a2c4571..72379e0 100644 --- a/tests/NMR/NC/quartz-scf.out_4cpu +++ b/tests/NMR/NC/quartz-scf.out_4cpu @@ -1,5 +1,5 @@ - Program PWSCF v.6.6 starts on 19Nov2020 at 11:52:53 + Program PWSCF v.6.7MaX starts on 12Apr2021 at 11:21: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -13,7 +13,6 @@ MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 - Fft bands division: nmany = 1 Waiting for input... Reading input from standard input Message from routine read_cards : @@ -49,7 +48,7 @@ number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry - convergence threshold = 1.0E-10 + scf convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC @@ -211,7 +210,7 @@ starting charge 40.41467, renormalised to 48.00000 Starting wfcs are 51 randomized atomic wfcs - total cpu time spent up to now is 2.4 secs + total cpu time spent up to now is 0.8 secs Self-consistent Calculation @@ -219,7 +218,7 @@ Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 4.9 - total cpu time spent up to now is 7.0 secs + total cpu time spent up to now is 2.5 secs total energy = -216.22507321 Ry estimated scf accuracy < 0.46595338 Ry @@ -228,7 +227,7 @@ Davidson diagonalization with overlap ethr = 9.71E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 9.8 secs + total cpu time spent up to now is 3.7 secs total energy = -216.28831216 Ry estimated scf accuracy < 0.08075783 Ry @@ -237,7 +236,7 @@ Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 12.7 secs + total cpu time spent up to now is 4.8 secs total energy = -216.30456126 Ry estimated scf accuracy < 0.00699001 Ry @@ -246,7 +245,7 @@ Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.4 - total cpu time spent up to now is 14.7 secs + total cpu time spent up to now is 5.6 secs total energy = -216.30505030 Ry estimated scf accuracy < 0.00023238 Ry @@ -255,7 +254,7 @@ Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 3.0 - total cpu time spent up to now is 17.9 secs + total cpu time spent up to now is 6.9 secs total energy = -216.30518381 Ry estimated scf accuracy < 0.00014816 Ry @@ -264,7 +263,7 @@ Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.0 - total cpu time spent up to now is 20.7 secs + total cpu time spent up to now is 8.1 secs total energy = -216.30522372 Ry estimated scf accuracy < 0.00001188 Ry @@ -273,7 +272,7 @@ Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 2.0 - total cpu time spent up to now is 23.5 secs + total cpu time spent up to now is 9.2 secs total energy = -216.30522594 Ry estimated scf accuracy < 0.00000008 Ry @@ -282,7 +281,7 @@ Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 - total cpu time spent up to now is 27.1 secs + total cpu time spent up to now is 10.5 secs total energy = -216.30522583 Ry estimated scf accuracy < 0.00000035 Ry @@ -291,7 +290,7 @@ Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 - total cpu time spent up to now is 30.4 secs + total cpu time spent up to now is 11.8 secs total energy = -216.30522592 Ry estimated scf accuracy < 0.00000001 Ry @@ -300,7 +299,7 @@ Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 2.0 - total cpu time spent up to now is 32.6 secs + total cpu time spent up to now is 12.7 secs total energy = -216.30522592 Ry estimated scf accuracy < 1.9E-09 Ry @@ -309,7 +308,7 @@ Davidson diagonalization with overlap ethr = 3.86E-12, avg # of iterations = 2.0 - total cpu time spent up to now is 34.7 secs + total cpu time spent up to now is 13.8 secs End of self-consistent calculation @@ -570,66 +569,66 @@ Writing output data file /tmp/ceresoli/quartz.save/ - init_run : 2.17s CPU 2.28s WALL ( 1 calls) - electrons : 30.97s CPU 32.31s WALL ( 1 calls) - forces : 0.15s CPU 0.15s WALL ( 1 calls) - stress : 0.44s CPU 0.44s WALL ( 1 calls) + init_run : 0.68s CPU 0.73s WALL ( 1 calls) + electrons : 12.34s CPU 12.93s WALL ( 1 calls) + forces : 0.13s CPU 0.13s WALL ( 1 calls) + stress : 0.28s CPU 0.28s WALL ( 1 calls) Called by init_run: - wfcinit : 1.69s CPU 1.78s WALL ( 1 calls) - wfcinit:atom : 0.02s CPU 0.02s WALL ( 10 calls) - wfcinit:wfcr : 1.59s CPU 1.68s WALL ( 10 calls) - potinit : 0.21s CPU 0.23s WALL ( 1 calls) - hinit0 : 0.15s CPU 0.15s WALL ( 1 calls) + wfcinit : 0.49s CPU 0.53s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 10 calls) + wfcinit:wfcr : 0.44s CPU 0.48s WALL ( 10 calls) + potinit : 0.08s CPU 0.08s WALL ( 1 calls) + hinit0 : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: - c_bands : 26.29s CPU 27.41s WALL ( 11 calls) - sum_band : 4.06s CPU 4.26s WALL ( 11 calls) - v_of_rho : 0.52s CPU 0.54s WALL ( 12 calls) - v_h : 0.03s CPU 0.03s WALL ( 12 calls) - v_xc : 0.49s CPU 0.51s WALL ( 12 calls) - mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) + c_bands : 10.47s CPU 10.98s WALL ( 11 calls) + sum_band : 1.56s CPU 1.64s WALL ( 11 calls) + v_of_rho : 0.25s CPU 0.26s WALL ( 12 calls) + v_h : 0.02s CPU 0.02s WALL ( 12 calls) + v_xc : 0.23s CPU 0.24s WALL ( 12 calls) + mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: - init_us_2 : 0.38s CPU 0.39s WALL ( 250 calls) - cegterg : 25.93s CPU 27.04s WALL ( 110 calls) + init_us_2 : 0.26s CPU 0.26s WALL ( 250 calls) + cegterg : 10.25s CPU 10.75s WALL ( 110 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) - sum_band:loo : 3.98s CPU 4.16s WALL ( 11 calls) - sum_band:buf : 0.05s CPU 0.06s WALL ( 110 calls) - sum_band:ini : 0.18s CPU 0.18s WALL ( 110 calls) + sum_band:loo : 1.52s CPU 1.60s WALL ( 11 calls) + sum_band:buf : 0.04s CPU 0.04s WALL ( 110 calls) + sum_band:ini : 0.11s CPU 0.12s WALL ( 110 calls) Called by *egterg: - cdiaghg : 1.59s CPU 1.64s WALL ( 383 calls) - cegterg:over : 1.08s CPU 1.11s WALL ( 273 calls) - cegterg:upda : 0.78s CPU 0.80s WALL ( 273 calls) - cegterg:last : 0.80s CPU 0.83s WALL ( 264 calls) - cdiaghg:chol : 0.12s CPU 0.12s WALL ( 383 calls) - cdiaghg:inve : 0.03s CPU 0.03s WALL ( 383 calls) - cdiaghg:para : 0.19s CPU 0.20s WALL ( 766 calls) - h_psi : 22.68s CPU 23.75s WALL ( 393 calls) - g_psi : 0.08s CPU 0.08s WALL ( 273 calls) + cdiaghg : 0.89s CPU 0.93s WALL ( 383 calls) + cegterg:over : 0.52s CPU 0.54s WALL ( 273 calls) + cegterg:upda : 0.28s CPU 0.29s WALL ( 273 calls) + cegterg:last : 0.34s CPU 0.36s WALL ( 264 calls) + cdiaghg:chol : 0.06s CPU 0.07s WALL ( 383 calls) + cdiaghg:inve : 0.02s CPU 0.02s WALL ( 383 calls) + cdiaghg:para : 0.10s CPU 0.11s WALL ( 766 calls) + h_psi : 8.43s CPU 8.89s WALL ( 393 calls) + g_psi : 0.04s CPU 0.04s WALL ( 273 calls) Called by h_psi: - h_psi:calbec : 0.34s CPU 0.38s WALL ( 393 calls) - vloc_psi : 21.92s CPU 22.93s WALL ( 393 calls) - add_vuspsi : 0.27s CPU 0.29s WALL ( 393 calls) + h_psi:calbec : 0.22s CPU 0.23s WALL ( 393 calls) + vloc_psi : 8.00s CPU 8.44s WALL ( 393 calls) + add_vuspsi : 0.15s CPU 0.15s WALL ( 393 calls) General routines - calbec : 0.39s CPU 0.43s WALL ( 443 calls) - fft : 0.26s CPU 0.27s WALL ( 127 calls) - ffts : 0.02s CPU 0.02s WALL ( 11 calls) - fftw : 21.65s CPU 22.66s WALL ( 20196 calls) + calbec : 0.24s CPU 0.25s WALL ( 443 calls) + fft : 0.10s CPU 0.10s WALL ( 127 calls) + ffts : 0.01s CPU 0.01s WALL ( 11 calls) + fftw : 8.30s CPU 8.75s WALL ( 20196 calls) Parallel routines - fft_scatt_xy : 3.46s CPU 3.61s WALL ( 20334 calls) - fft_scatt_yz : 5.99s CPU 6.31s WALL ( 20334 calls) + fft_scatt_xy : 1.10s CPU 1.15s WALL ( 20334 calls) + fft_scatt_yz : 1.64s CPU 1.74s WALL ( 20334 calls) - PWSCF : 33.89s CPU 35.41s WALL + PWSCF : 13.57s CPU 14.24s WALL - This run was terminated on: 11:53:29 19Nov2020 + This run was terminated on: 11:21:14 12Apr2021 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/NMR/NC/quartz-scf.out_4cpu_2pool b/tests/NMR/NC/quartz-scf.out_4cpu_2pool index a31e934..2d1594b 100644 --- a/tests/NMR/NC/quartz-scf.out_4cpu_2pool +++ b/tests/NMR/NC/quartz-scf.out_4cpu_2pool @@ -1,5 +1,5 @@ - Program PWSCF v.6.6 starts on 19Nov2020 at 12: 3: 6 + Program PWSCF v.6.7MaX starts on 12Apr2021 at 11:24:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -14,7 +14,6 @@ MPI processes distributed on 1 nodes K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 - Fft bands division: nmany = 1 Waiting for input... Reading input from standard input Message from routine read_cards : @@ -49,7 +48,7 @@ number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry - convergence threshold = 1.0E-10 + scf convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC @@ -211,7 +210,7 @@ starting charge 40.41467, renormalised to 48.00000 Starting wfcs are 51 randomized atomic wfcs - total cpu time spent up to now is 2.3 secs + total cpu time spent up to now is 1.1 secs Self-consistent Calculation @@ -219,7 +218,7 @@ Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 4.8 - total cpu time spent up to now is 6.4 secs + total cpu time spent up to now is 2.6 secs total energy = -216.22514952 Ry estimated scf accuracy < 0.46583526 Ry @@ -228,7 +227,7 @@ Davidson diagonalization with overlap ethr = 9.70E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 9.6 secs + total cpu time spent up to now is 3.6 secs total energy = -216.28834997 Ry estimated scf accuracy < 0.08057039 Ry @@ -237,7 +236,7 @@ Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 - total cpu time spent up to now is 12.5 secs + total cpu time spent up to now is 4.6 secs total energy = -216.30455899 Ry estimated scf accuracy < 0.00699114 Ry @@ -246,7 +245,7 @@ Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.5 - total cpu time spent up to now is 14.6 secs + total cpu time spent up to now is 5.4 secs total energy = -216.30505174 Ry estimated scf accuracy < 0.00022998 Ry @@ -255,7 +254,7 @@ Davidson diagonalization with overlap ethr = 4.79E-07, avg # of iterations = 3.0 - total cpu time spent up to now is 17.8 secs + total cpu time spent up to now is 6.5 secs total energy = -216.30518435 Ry estimated scf accuracy < 0.00014634 Ry @@ -264,7 +263,7 @@ Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 2.0 - total cpu time spent up to now is 20.6 secs + total cpu time spent up to now is 7.6 secs total energy = -216.30522323 Ry estimated scf accuracy < 0.00001170 Ry @@ -273,7 +272,7 @@ Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 - total cpu time spent up to now is 23.5 secs + total cpu time spent up to now is 8.6 secs total energy = -216.30522595 Ry estimated scf accuracy < 0.00000041 Ry @@ -282,7 +281,7 @@ Davidson diagonalization with overlap ethr = 8.63E-10, avg # of iterations = 1.6 - total cpu time spent up to now is 25.6 secs + total cpu time spent up to now is 9.3 secs total energy = -216.30522588 Ry estimated scf accuracy < 0.00000016 Ry @@ -291,7 +290,7 @@ Davidson diagonalization with overlap ethr = 3.28E-10, avg # of iterations = 2.0 - total cpu time spent up to now is 28.3 secs + total cpu time spent up to now is 10.4 secs total energy = -216.30522592 Ry estimated scf accuracy < 9.5E-09 Ry @@ -300,7 +299,7 @@ Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 2.0 - total cpu time spent up to now is 30.7 secs + total cpu time spent up to now is 11.3 secs total energy = -216.30522592 Ry estimated scf accuracy < 4.6E-10 Ry @@ -309,7 +308,7 @@ Davidson diagonalization with overlap ethr = 9.56E-13, avg # of iterations = 2.1 - total cpu time spent up to now is 33.4 secs + total cpu time spent up to now is 12.3 secs End of self-consistent calculation @@ -570,63 +569,63 @@ Writing output data file /tmp/ceresoli/quartz.save/ - init_run : 2.09s CPU 2.20s WALL ( 1 calls) - electrons : 28.65s CPU 31.08s WALL ( 1 calls) - forces : 0.25s CPU 0.25s WALL ( 1 calls) - stress : 0.61s CPU 0.61s WALL ( 1 calls) + init_run : 0.88s CPU 0.91s WALL ( 1 calls) + electrons : 10.94s CPU 11.20s WALL ( 1 calls) + forces : 0.17s CPU 0.17s WALL ( 1 calls) + stress : 0.33s CPU 0.33s WALL ( 1 calls) Called by init_run: - wfcinit : 1.33s CPU 1.39s WALL ( 1 calls) + wfcinit : 0.49s CPU 0.50s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 5 calls) - wfcinit:wfcr : 1.25s CPU 1.30s WALL ( 5 calls) - potinit : 0.24s CPU 0.26s WALL ( 1 calls) - hinit0 : 0.21s CPU 0.23s WALL ( 1 calls) + wfcinit:wfcr : 0.44s CPU 0.45s WALL ( 5 calls) + potinit : 0.11s CPU 0.13s WALL ( 1 calls) + hinit0 : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: - c_bands : 23.08s CPU 25.10s WALL ( 11 calls) - sum_band : 4.36s CPU 4.69s WALL ( 11 calls) - v_of_rho : 0.95s CPU 1.03s WALL ( 12 calls) - v_h : 0.08s CPU 0.08s WALL ( 12 calls) - v_xc : 0.88s CPU 0.95s WALL ( 12 calls) - mix_rho : 0.24s CPU 0.25s WALL ( 11 calls) + c_bands : 8.68s CPU 8.91s WALL ( 11 calls) + sum_band : 1.61s CPU 1.64s WALL ( 11 calls) + v_of_rho : 0.54s CPU 0.55s WALL ( 12 calls) + v_h : 0.03s CPU 0.03s WALL ( 12 calls) + v_xc : 0.51s CPU 0.52s WALL ( 12 calls) + mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: - init_us_2 : 0.37s CPU 0.40s WALL ( 125 calls) - cegterg : 22.33s CPU 24.33s WALL ( 55 calls) + init_us_2 : 0.26s CPU 0.26s WALL ( 125 calls) + cegterg : 8.41s CPU 8.64s WALL ( 55 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) - sum_band:loo : 4.08s CPU 4.40s WALL ( 11 calls) - sum_band:buf : 0.04s CPU 0.05s WALL ( 55 calls) - sum_band:ini : 0.17s CPU 0.18s WALL ( 55 calls) + sum_band:loo : 1.53s CPU 1.55s WALL ( 11 calls) + sum_band:buf : 0.04s CPU 0.04s WALL ( 55 calls) + sum_band:ini : 0.12s CPU 0.12s WALL ( 55 calls) Called by *egterg: - cdiaghg : 0.33s CPU 0.35s WALL ( 179 calls) - cegterg:over : 0.68s CPU 0.73s WALL ( 124 calls) - cegterg:upda : 0.40s CPU 0.43s WALL ( 124 calls) - cegterg:last : 0.55s CPU 0.58s WALL ( 120 calls) - h_psi : 21.11s CPU 22.99s WALL ( 184 calls) - g_psi : 0.07s CPU 0.08s WALL ( 124 calls) + cdiaghg : 0.24s CPU 0.24s WALL ( 179 calls) + cegterg:over : 0.35s CPU 0.36s WALL ( 124 calls) + cegterg:upda : 0.19s CPU 0.19s WALL ( 124 calls) + cegterg:last : 0.30s CPU 0.30s WALL ( 120 calls) + h_psi : 7.53s CPU 7.76s WALL ( 184 calls) + g_psi : 0.04s CPU 0.04s WALL ( 124 calls) Called by h_psi: - h_psi:calbec : 0.28s CPU 0.30s WALL ( 184 calls) - vloc_psi : 20.47s CPU 22.30s WALL ( 184 calls) - add_vuspsi : 0.24s CPU 0.26s WALL ( 184 calls) + h_psi:calbec : 0.20s CPU 0.20s WALL ( 184 calls) + vloc_psi : 7.11s CPU 7.33s WALL ( 184 calls) + add_vuspsi : 0.16s CPU 0.16s WALL ( 184 calls) General routines - calbec : 0.32s CPU 0.34s WALL ( 209 calls) - fft : 0.54s CPU 0.61s WALL ( 127 calls) - ffts : 0.03s CPU 0.03s WALL ( 11 calls) - fftw : 20.00s CPU 21.76s WALL ( 9744 calls) + calbec : 0.21s CPU 0.22s WALL ( 209 calls) + fft : 0.18s CPU 0.19s WALL ( 127 calls) + ffts : 0.02s CPU 0.02s WALL ( 11 calls) + fftw : 7.26s CPU 7.47s WALL ( 9744 calls) Parallel routines - fft_scatt_xy : 4.07s CPU 4.45s WALL ( 9882 calls) - fft_scatt_yz : 3.80s CPU 4.18s WALL ( 9882 calls) + fft_scatt_xy : 1.07s CPU 1.10s WALL ( 9882 calls) + fft_scatt_yz : 1.06s CPU 1.09s WALL ( 9882 calls) - PWSCF : 31.76s CPU 34.33s WALL + PWSCF : 12.51s CPU 12.82s WALL - This run was terminated on: 12: 3:40 19Nov2020 + This run was terminated on: 11:25: 2 12Apr2021 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/NMR/NC/run_tests.sh b/tests/NMR/NC/run_tests.sh index f5b43e0..94949bb 100755 --- a/tests/NMR/NC/run_tests.sh +++ b/tests/NMR/NC/run_tests.sh @@ -1,6 +1,6 @@ #!/bin/bash -pw=$HOME/Codes/qe-6.6/bin/pw.x +pw=$HOME/Codes/qe-6.7MaX/bin/pw.x gipaw=../../../bin/gipaw.x set -x