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update a few more reference files for tests in parallel

This commit is contained in:
Xavier Gonze 2020-12-11 13:32:11 +01:00
parent d66a92b71f
commit e8a733a1fe
6 changed files with 132 additions and 132 deletions
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36
tests/paral/Refs/t73_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2020 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Fri 11 Dec 2020.
- ( at 11h05 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t73_MPI1/t73.in
- output file -> t73_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/TestBot_MPI1/paral_t73_MPI1/t73.abi
- output file -> t73_MPI1.abo
- root for input files -> t73_MPI1i
- root for output files -> t73_MPI1o
@ -349,8 +349,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -617,8 +617,8 @@ meta: {optdriver: 3, gwcalctyp: 28, }
-0.000 0.000 -1.120 0.000 -0.047 0.000 -0.051 -0.000 -0.043
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 24.1935
dielectric constant without local fields = 25.7883
dielectric constant = 24.1931
dielectric constant without local fields = 25.7878
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 17.79 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -1231,8 +1231,8 @@ meta: {optdriver: 3, gwcalctyp: 28, }
-0.000 0.000 -1.145 0.000 -0.067 0.000 -0.071 -0.000 -0.064
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 11.9754
dielectric constant without local fields = 12.7247
dielectric constant = 11.9752
dielectric constant without local fields = 12.7245
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 18.82 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -1240,10 +1240,10 @@ meta: {optdriver: 3, gwcalctyp: 28, }
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.084 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
-0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.084 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
-0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
Upper and lower wings at the 2 th omega 0.0000 16.5966 [eV]
@ -1507,8 +1507,8 @@ meta: {optdriver: 4, gwcalctyp: 28, }
Number of electrons = 8.0000
QP Band energy [Ha] = 5.70007532649761E-01
QP Hartree energy [Ha] = 5.47476255483940E-01
QP Band energy [Ha] = 5.70007259987518E-01
QP Hartree energy [Ha] = 5.47476263151478E-01
--------------------------------------------------------------------------------
@ -1620,7 +1620,7 @@ Delta_QP_KS: 0.125
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -5.067 -10.487 -2.758 5.377 -16.445 6.580 1.000 0.000 -9.865 -1.730 -4.488 -4.489
2 2.327 -11.068 3.478 13.368 -13.133 3.146 1.000 0.000 -9.987 -0.097 3.382 3.381
2 2.327 -11.068 3.478 13.368 -13.133 3.146 1.000 0.000 -9.987 -0.097 3.381 3.381
3 3.915 -10.655 5.119 14.542 -12.084 2.569 1.000 0.000 -9.515 -0.092 5.027 5.027
4 3.915 -10.655 5.131 14.543 -12.073 2.567 1.000 0.000 -9.506 -0.094 5.036 5.036
5 6.895 -9.413 8.937 16.331 -5.148 -2.215 1.000 0.000 -7.363 0.031 8.968 8.969
@ -2038,10 +2038,10 @@ P mkmem 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 19.8 wall= 19.9
- Proc. 0 individual time (sec): cpu= 19.7 wall= 19.8
================================================================================
Calculation completed.
.Delivered 9 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 19.8 wall= 19.9
+Overall time at end (sec) : cpu= 19.7 wall= 19.8

40
tests/paral/Refs/t73_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2020 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h45 )
.Starting date : Fri 11 Dec 2020.
- ( at 11h30 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t73_MPI2/t73.in
- output file -> t73_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/TestBot_MPI2/paral_t73_MPI2/t73.abi
- output file -> t73_MPI2.abo
- root for input files -> t73_MPI2i
- root for output files -> t73_MPI2o
@ -349,8 +349,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -603,7 +603,7 @@ meta: {optdriver: 3, gwcalctyp: 28, }
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -11.874 0.000 -0.152 0.000 -0.173 -0.000 -0.131 0.000
-0.000 0.000 -5.042 0.000 -0.204 0.000 -0.225 -0.000 -0.183
@ -617,8 +617,8 @@ meta: {optdriver: 3, gwcalctyp: 28, }
-0.000 0.000 -1.120 0.000 -0.047 0.000 -0.051 -0.000 -0.044
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 24.1935
dielectric constant without local fields = 25.7883
dielectric constant = 24.1931
dielectric constant without local fields = 25.7878
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 17.79 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -626,10 +626,10 @@ meta: {optdriver: 3, gwcalctyp: 28, }
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.041 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.041 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
-0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
Upper and lower wings at the 2 th omega 0.0000 16.5966 [eV]
@ -1217,7 +1217,7 @@ meta: {optdriver: 3, gwcalctyp: 28, }
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -10.930 -0.000 -0.030 0.000 -0.056 -0.000 -0.003 -0.000
-0.000 0.000 -4.397 -0.000 -0.160 -0.000 -0.187 0.000 -0.132
@ -1231,8 +1231,8 @@ meta: {optdriver: 3, gwcalctyp: 28, }
-0.000 0.000 -1.145 0.000 -0.067 0.000 -0.071 -0.000 -0.064
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 11.9754
dielectric constant without local fields = 12.7247
dielectric constant = 11.9752
dielectric constant without local fields = 12.7245
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 18.82 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -1507,8 +1507,8 @@ meta: {optdriver: 4, gwcalctyp: 28, }
Number of electrons = 8.0000
QP Band energy [Ha] = 5.70007792198212E-01
QP Hartree energy [Ha] = 5.47476248926983E-01
QP Band energy [Ha] = 5.70007519535936E-01
QP Hartree energy [Ha] = 5.47476256594501E-01
--------------------------------------------------------------------------------
@ -1620,7 +1620,7 @@ Delta_QP_KS: 0.125
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -5.067 -10.487 -2.758 5.377 -16.445 6.580 1.000 0.000 -9.865 -1.730 -4.488 -4.489
2 2.327 -11.068 3.478 13.368 -13.133 3.146 1.000 0.000 -9.987 -0.097 3.382 3.381
2 2.327 -11.068 3.478 13.368 -13.133 3.146 1.000 0.000 -9.987 -0.097 3.381 3.381
3 3.915 -10.655 5.119 14.542 -12.084 2.569 1.000 0.000 -9.515 -0.092 5.027 5.027
4 3.915 -10.655 5.131 14.543 -12.073 2.567 1.000 0.000 -9.506 -0.094 5.036 5.036
5 6.895 -9.413 8.937 16.331 -5.148 -2.215 1.000 0.000 -7.363 0.031 8.968 8.969
@ -2038,10 +2038,10 @@ P mkmem 4
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 17.7 wall= 41.7
- Proc. 0 individual time (sec): cpu= 17.7 wall= 40.4
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 35.6 wall= 83.3
+Overall time at end (sec) : cpu= 34.8 wall= 80.8

34
tests/paral/Refs/t73_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2020 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Fri 11 Dec 2020.
- ( at 11h34 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t73_MPI4/t73.in
- output file -> t73_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/TestBot_MPI4/paral_t73_MPI4/t73.abi
- output file -> t73_MPI4.abo
- root for input files -> t73_MPI4i
- root for output files -> t73_MPI4o
@ -349,8 +349,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -617,8 +617,8 @@ meta: {optdriver: 3, gwcalctyp: 28, }
-0.000 0.000 -1.120 0.000 -0.047 0.000 -0.051 -0.000 -0.044
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 24.1935
dielectric constant without local fields = 25.7883
dielectric constant = 24.1931
dielectric constant without local fields = 25.7878
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 17.79 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -1225,14 +1225,14 @@ meta: {optdriver: 3, gwcalctyp: 28, }
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -3.329 -0.000 0.041 -0.000 0.038 -0.000 0.045 -0.000
-0.000 0.000 -1.145 0.000 -0.067 0.000 -0.071 -0.000 -0.064
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 11.9754
dielectric constant without local fields = 12.7247
dielectric constant = 11.9752
dielectric constant without local fields = 12.7245
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 18.82 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -1507,8 +1507,8 @@ meta: {optdriver: 4, gwcalctyp: 28, }
Number of electrons = 8.0000
QP Band energy [Ha] = 5.70007695247757E-01
QP Hartree energy [Ha] = 5.47476251417395E-01
QP Band energy [Ha] = 5.70007422585538E-01
QP Hartree energy [Ha] = 5.47476259084913E-01
--------------------------------------------------------------------------------
@ -1620,7 +1620,7 @@ Delta_QP_KS: 0.125
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -5.067 -10.487 -2.758 5.377 -16.445 6.580 1.000 0.000 -9.865 -1.730 -4.488 -4.489
2 2.327 -11.068 3.478 13.368 -13.133 3.146 1.000 0.000 -9.987 -0.097 3.382 3.381
2 2.327 -11.068 3.478 13.368 -13.133 3.146 1.000 0.000 -9.987 -0.097 3.381 3.381
3 3.915 -10.655 5.119 14.542 -12.084 2.569 1.000 0.000 -9.515 -0.092 5.027 5.027
4 3.915 -10.655 5.131 14.543 -12.073 2.567 1.000 0.000 -9.506 -0.094 5.036 5.036
5 6.895 -9.413 8.937 16.331 -5.148 -2.215 1.000 0.000 -7.363 0.031 8.968 8.969
@ -2038,10 +2038,10 @@ P mkmem 2
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 6.9 wall= 7.0
- Proc. 0 individual time (sec): cpu= 6.5 wall= 6.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 27.7 wall= 27.8
+Overall time at end (sec) : cpu= 25.8 wall= 25.9

56
tests/paral/Refs/t74_MPI1.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2020 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h18 )
.Starting date : Fri 11 Dec 2020.
- ( at 11h05 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI1/paral_t74_MPI1/t74.in
- output file -> t74_MPI1.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/TestBot_MPI1/paral_t74_MPI1/t74.abi
- output file -> t74_MPI1.abo
- root for input files -> t74_MPI1i
- root for output files -> t74_MPI1o
@ -270,8 +270,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 4.000 => boxcut(ratio)= 2.15366
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -454,8 +454,8 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -608,7 +608,7 @@ meta: {optdriver: 3, gwcalctyp: 2, }
chi0(G,G') at the 9 th omega 0.0000 4.0732 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -8.685 -0.000 -0.063 -0.000 -0.049 -0.002 -0.053 0.002
-0.000 0.000 -3.558 0.000 0.032 0.000 0.038 0.000 0.035
@ -616,7 +616,7 @@ meta: {optdriver: 3, gwcalctyp: 2, }
chi0(G,G') at the 10 th omega 0.0000 11.1650 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -4.645 -0.000 0.013 -0.000 0.025 -0.002 0.022 0.001
-0.000 0.000 -1.726 0.000 -0.010 0.000 -0.004 0.000 -0.006
@ -624,7 +624,7 @@ meta: {optdriver: 3, gwcalctyp: 2, }
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -1.815 -0.000 0.015 -0.000 0.022 -0.001 0.020 0.001
-0.000 0.000 -0.640 0.000 -0.021 0.000 -0.017 0.000 -0.018
@ -632,14 +632,14 @@ meta: {optdriver: 3, gwcalctyp: 2, }
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.600 -0.000 0.006 -0.000 0.009 -0.000 0.008 0.000
-0.000 0.000 -0.207 0.000 -0.010 0.000 -0.009 0.000 -0.009
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 21.7629
dielectric constant without local fields = 23.4250
dielectric constant = 21.7630
dielectric constant without local fields = 23.4251
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 16.60 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -647,10 +647,10 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.046 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
-0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.046 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
-0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
Upper and lower wings at the 2 th omega 3.8873 0.0000 [eV]
@ -691,11 +691,11 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 6 th omega 19.4367 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.346 -0.276 -0.373 0.829 1.264 -0.829 -1.264 0.275 0.373
-9.431 0.380 -0.257 -1.261 0.815 1.261 -0.816 -0.381 0.257
2.345 -0.276 -0.373 0.829 1.264 -0.829 -1.264 0.275 0.373
-9.432 0.380 -0.257 -1.261 0.815 1.261 -0.816 -0.381 0.257
1 2 3 4 5 6 7 8 9
2.346 0.384 0.270 -1.265 -0.828 1.266 0.828 -0.384 -0.270
-9.431 0.263 -0.370 -0.816 1.260 0.816 -1.261 -0.263 0.370
2.345 0.384 0.270 -1.265 -0.828 1.266 0.828 -0.384 -0.270
-9.432 0.263 -0.370 -0.816 1.260 0.816 -1.261 -0.263 0.370
Upper and lower wings at the 7 th omega 23.3240 0.0000 [eV]
@ -728,10 +728,10 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 10 th omega 0.0000 11.1650 [eV]
1 2 3 4 5 6 7 8 9
0.325 0.008 -0.008 -0.025 0.025 0.025 -0.025 -0.008 0.008
0.000 0.008 0.008 -0.025 -0.025 0.025 0.025 -0.008 -0.008
-0.000 0.008 0.008 -0.025 -0.025 0.025 0.025 -0.008 -0.008
1 2 3 4 5 6 7 8 9
0.325 0.008 -0.008 -0.025 0.025 0.025 -0.025 -0.008 0.008
0.000 -0.008 -0.008 0.025 0.025 -0.025 -0.025 0.008 0.008
-0.000 -0.008 -0.008 0.025 0.025 -0.025 -0.025 0.008 0.008
Upper and lower wings at the 11 th omega 0.0000 23.5125 [eV]
@ -746,10 +746,10 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 12 th omega 0.0000 45.0108 [eV]
1 2 3 4 5 6 7 8 9
0.867 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003
0.000 0.003 0.003 -0.008 -0.008 0.008 0.008 -0.003 -0.003
-0.000 0.003 0.003 -0.008 -0.008 0.008 0.008 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.867 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003
0.000 -0.003 -0.003 0.008 0.008 -0.008 -0.008 0.003 0.003
-0.000 -0.003 -0.003 0.008 0.008 -0.008 -0.008 0.003 0.003
@ -1808,7 +1808,7 @@ data: !SigmaeeData |
...
New Fermi energy : 2.827126E-01 Ha , 7.693001E+00 eV
New Fermi energy : 2.827126E-01 Ha , 7.693002E+00 eV
New Exchange energy : -1.929567E+00 Ha , -5.250620E+01 eV
=== QP Band Gaps ===
@ -2074,10 +2074,10 @@ P mkmem 8
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 5.0 wall= 5.1
- Proc. 0 individual time (sec): cpu= 5.2 wall= 5.2
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.0 wall= 5.1
+Overall time at end (sec) : cpu= 5.2 wall= 5.2

48
tests/paral/Refs/t74_MPI2.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2020 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h45 )
.Starting date : Fri 11 Dec 2020.
- ( at 11h30 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI2/paral_t74_MPI2/t74.in
- output file -> t74_MPI2.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/TestBot_MPI2/paral_t74_MPI2/t74.abi
- output file -> t74_MPI2.abo
- root for input files -> t74_MPI2i
- root for output files -> t74_MPI2o
@ -270,8 +270,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 4.000 => boxcut(ratio)= 2.15366
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -454,8 +454,8 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -544,7 +544,7 @@ meta: {optdriver: 3, gwcalctyp: 2, }
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -10.816 -0.000 -0.115 -0.000 -0.101 -0.002 -0.106 0.001
-0.000 0.000 -4.811 0.000 0.041 0.000 0.047 0.000 0.044
@ -632,14 +632,14 @@ meta: {optdriver: 3, gwcalctyp: 2, }
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -0.600 -0.000 0.006 -0.000 0.009 -0.000 0.008 0.000
-0.000 0.000 -0.207 0.000 -0.010 0.000 -0.009 0.000 -0.009
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 21.7629
dielectric constant without local fields = 23.4250
dielectric constant = 21.7630
dielectric constant without local fields = 23.4251
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 16.60 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -691,11 +691,11 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 6 th omega 19.4367 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.346 -0.276 -0.373 0.829 1.264 -0.829 -1.264 0.275 0.373
-9.431 0.380 -0.257 -1.261 0.815 1.261 -0.816 -0.381 0.257
2.345 -0.276 -0.373 0.829 1.264 -0.829 -1.264 0.275 0.373
-9.432 0.380 -0.257 -1.261 0.815 1.261 -0.816 -0.381 0.257
1 2 3 4 5 6 7 8 9
2.346 0.384 0.270 -1.265 -0.828 1.266 0.828 -0.384 -0.270
-9.431 0.263 -0.370 -0.816 1.260 0.816 -1.261 -0.263 0.370
2.345 0.384 0.270 -1.265 -0.828 1.266 0.828 -0.384 -0.270
-9.432 0.263 -0.370 -0.816 1.260 0.816 -1.261 -0.263 0.370
Upper and lower wings at the 7 th omega 23.3240 0.0000 [eV]
@ -719,10 +719,10 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 9 th omega 0.0000 4.0732 [eV]
1 2 3 4 5 6 7 8 9
0.102 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
-0.000 0.006 0.006 -0.019 -0.019 0.019 0.019 -0.006 -0.006
0.000 0.006 0.006 -0.019 -0.019 0.019 0.019 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.102 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
-0.000 -0.006 -0.006 0.019 0.019 -0.019 -0.019 0.006 0.006
0.000 -0.006 -0.006 0.019 0.019 -0.019 -0.019 0.006 0.006
Upper and lower wings at the 10 th omega 0.0000 11.1650 [eV]
@ -746,10 +746,10 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 12 th omega 0.0000 45.0108 [eV]
1 2 3 4 5 6 7 8 9
0.867 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003
0.000 0.003 0.003 -0.008 -0.008 0.008 0.008 -0.003 -0.003
-0.000 0.003 0.003 -0.008 -0.008 0.008 0.008 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.867 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003
0.000 -0.003 -0.003 0.008 0.008 -0.008 -0.008 0.003 0.003
-0.000 -0.003 -0.003 0.008 0.008 -0.008 -0.008 0.003 0.003
@ -1808,7 +1808,7 @@ data: !SigmaeeData |
...
New Fermi energy : 2.827126E-01 Ha , 7.693001E+00 eV
New Fermi energy : 2.827126E-01 Ha , 7.693002E+00 eV
New Exchange energy : -1.929567E+00 Ha , -5.250620E+01 eV
=== QP Band Gaps ===
@ -2074,10 +2074,10 @@ P mkmem 4
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 5.5 wall= 13.8
- Proc. 0 individual time (sec): cpu= 5.1 wall= 12.8
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.2 wall= 27.4
+Overall time at end (sec) : cpu= 10.3 wall= 25.5

50
tests/paral/Refs/t74_MPI4.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.1 of ABINIT
.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2020 ABINIT group .
@ -14,11 +14,11 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 10 Nov 2020.
- ( at 22h49 )
.Starting date : Fri 11 Dec 2020.
- ( at 11h34 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/paral_t74_MPI4/t74.in
- output file -> t74_MPI4.out
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/TestBot_MPI4/paral_t74_MPI4/t74.abi
- output file -> t74_MPI4.abo
- root for input files -> t74_MPI4i
- root for output files -> t74_MPI4o
@ -270,8 +270,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 4.000 => boxcut(ratio)= 2.15366
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -454,8 +454,8 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/bruneval_bugfix_inclvkb/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
@ -624,7 +624,7 @@ meta: {optdriver: 3, gwcalctyp: 2, }
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -1.815 -0.000 0.015 -0.000 0.022 -0.001 0.020 0.001
-0.000 0.000 -0.640 0.000 -0.021 0.000 -0.017 0.000 -0.018
@ -638,8 +638,8 @@ meta: {optdriver: 3, gwcalctyp: 2, }
-0.000 0.000 -0.207 0.000 -0.010 0.000 -0.009 0.000 -0.009
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 21.7629
dielectric constant without local fields = 23.4250
dielectric constant = 21.7630
dielectric constant without local fields = 23.4251
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 16.60 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
@ -647,10 +647,10 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.046 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
-0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.046 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
-0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
Upper and lower wings at the 2 th omega 3.8873 0.0000 [eV]
@ -691,11 +691,11 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 6 th omega 19.4367 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.346 -0.276 -0.373 0.829 1.264 -0.829 -1.264 0.275 0.373
-9.431 0.380 -0.257 -1.261 0.815 1.261 -0.816 -0.381 0.257
2.345 -0.276 -0.373 0.829 1.264 -0.829 -1.264 0.275 0.373
-9.432 0.380 -0.257 -1.261 0.815 1.261 -0.816 -0.381 0.257
1 2 3 4 5 6 7 8 9
2.346 0.384 0.270 -1.265 -0.828 1.266 0.828 -0.384 -0.270
-9.431 0.263 -0.370 -0.816 1.260 0.816 -1.261 -0.263 0.370
2.345 0.384 0.270 -1.265 -0.828 1.266 0.828 -0.384 -0.270
-9.432 0.263 -0.370 -0.816 1.260 0.816 -1.261 -0.263 0.370
Upper and lower wings at the 7 th omega 23.3240 0.0000 [eV]
@ -719,10 +719,10 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 9 th omega 0.0000 4.0732 [eV]
1 2 3 4 5 6 7 8 9
0.102 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
0.000 0.006 0.006 -0.019 -0.019 0.019 0.019 -0.006 -0.006
-0.000 0.006 0.006 -0.019 -0.019 0.019 0.019 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.102 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
0.000 -0.006 -0.006 0.019 0.019 -0.019 -0.019 0.006 0.006
-0.000 -0.006 -0.006 0.019 0.019 -0.019 -0.019 0.006 0.006
Upper and lower wings at the 10 th omega 0.0000 11.1650 [eV]
@ -737,10 +737,10 @@ meta: {optdriver: 3, gwcalctyp: 2, }
Upper and lower wings at the 11 th omega 0.0000 23.5125 [eV]
1 2 3 4 5 6 7 8 9
0.650 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.650 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
Upper and lower wings at the 12 th omega 0.0000 45.0108 [eV]
@ -1808,7 +1808,7 @@ data: !SigmaeeData |
...
New Fermi energy : 2.827126E-01 Ha , 7.693001E+00 eV
New Fermi energy : 2.827126E-01 Ha , 7.693002E+00 eV
New Exchange energy : -1.929567E+00 Ha , -5.250620E+01 eV
=== QP Band Gaps ===
@ -2074,10 +2074,10 @@ P mkmem 2
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.4 wall= 2.4
- Proc. 0 individual time (sec): cpu= 2.3 wall= 2.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.5 wall= 9.5
+Overall time at end (sec) : cpu= 9.0 wall= 9.1