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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(sequential version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Sat 14 Sep 2024.
- ( at 19h24 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/TestBot_MPI1/seq_tsv3_03/tsv3_03.abi
- output file -> tsv3_03.abo
- root for input files -> tsv3_03i
- root for output files -> tsv3_03o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 3
mpw = 8 nfft = 512 nkpt = 3
================================================================================
P This job should need less than 1.135 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 1.096 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 1.096 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 12
mpw = 15 nfft = 512 nkpt = 12
================================================================================
P This job should need less than 1.090 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 12
mpw = 15 nfft = 512 nkpt = 12
================================================================================
P This job should need less than 1.090 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
================================================================================
DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 3
mpw = 8 nfft = 512 nkpt = 3
================================================================================
P This job should need less than 1.217 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 7 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 1.136 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 8 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 8 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 15 nfft = 512 nkpt = 16
================================================================================
P This job should need less than 1.136 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0676956860E+01 1.0676956860E+01 1.0676956860E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
bdberry1 0 0 0 0
bdberry2 1 4 0 0
bdberry3 1 4 0 0
bdberry4 1 4 0 0
bdberry5 1 4 0 0
bdberry6 0 0 0 0
bdberry7 1 4 1 4
bdberry8 1 4 1 4
berryopt1 0
berryopt2 1
berryopt3 1
berryopt4 1
berryopt5 1
berryopt6 0
berryopt7 1
berryopt8 1
bs_loband1 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0
bs_loband6 0 0
bs_loband7 0 0
bs_loband8 0 0
diemac 1.20000000E+01
ecut 1.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getden5 1
getden6 0
getden7 6
getden8 6
iscf1 7
iscf2 -2
iscf3 -2
iscf4 -2
iscf5 -2
iscf6 7
iscf7 -2
iscf8 -2
istwfk1 2 3 7
istwfk2 1 0 1 0 1 0 1 0 1 0
1 0 1 0 1 0
istwfk3 1 0 1 0 1 0 1 0 1 0
1 0 1 0 1 0
istwfk4 1 0 1 1 0 1 1 0 1 1
0 1
istwfk5 1 0 1 1 0 1 1 0 1 1
0 1
istwfk6 2 3 7
istwfk7 1 0 1 0 1 0 1 0 1 0
1 0 1 0 1 0
istwfk8 1 0 1 0 1 0 1 0 1 0
1 0 1 0 1 0
jdtset 1 2 3 4 5 6 7 8
kberry1 0 0 0
kberry2 1 0 0
kberry3 1 0 0
kberry4 1 0 0
kberry5 1 0 0
kberry6 0 0 0
kberry7 1 0 0
kberry8 1 0 0
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
kptopt1 1
kptopt2 3
kptopt3 3
kptopt4 2
kptopt5 2
kptopt6 1
kptopt7 3
kptopt8 3
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt2 4 0 0 0 2 0 0 0 2
kptrlatt3 4 0 0 0 2 0 0 0 2
kptrlatt4 4 0 0 0 2 0 0 0 2
kptrlatt5 4 0 0 0 2 0 0 0 2
kptrlatt6 2 0 0 0 2 0 0 0 2
kptrlatt7 4 0 0 0 2 0 0 0 2
kptrlatt8 4 0 0 0 2 0 0 0 2
kptrlen 1.50994972E+01
P mkmem1 3
P mkmem2 16
P mkmem3 16
P mkmem4 12
P mkmem5 12
P mkmem6 3
P mkmem7 16
P mkmem8 16
natom 2
nband1 5
nband2 4
nband3 4
nband4 4
nband5 4
nband6 5
nband7 4
nband8 4
ndtset 8
ngfft 8 8 8
nkpt1 3
nkpt2 16
nkpt3 16
nkpt4 12
nkpt5 12
nkpt6 3
nkpt7 16
nkpt8 16
nspden1 1
nspden2 1
nspden3 1
nspden4 1
nspden5 1
nspden6 2
nspden7 2
nspden8 2
nsppol1 1
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nsppol6 2
nsppol7 2
nsppol8 2
nstep 200
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ6 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
spinmagntarget1 -9.99900000E+01
spinmagntarget2 -9.99900000E+01
spinmagntarget3 -9.99900000E+01
spinmagntarget4 -9.99900000E+01
spinmagntarget5 -9.99900000E+01
spinmagntarget6 0.00000000E+00
spinmagntarget7 0.00000000E+00
spinmagntarget8 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe1 1.00000000E-12 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 1.00000000E-12 Hartree
toldfe7 0.00000000E+00 Hartree
toldfe8 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr3 1.00000000E-12
tolwfr4 1.00000000E-12
tolwfr5 1.00000000E-12
tolwfr6 0.00000000E+00
tolwfr7 1.00000000E-12
tolwfr8 1.00000000E-12
typat 1 2
wtk1 0.12500 0.50000 0.37500
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk4 0.06250 0.12500 0.06250 0.06250 0.12500 0.06250
0.06250 0.12500 0.06250 0.06250 0.12500 0.06250
wtk5 0.06250 0.12500 0.06250 0.06250 0.12500 0.06250
0.06250 0.12500 0.06250 0.06250 0.12500 0.06250
wtk6 0.12500 0.50000 0.37500
wtk7 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk8 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4125005569E+00 1.4125005569E+00 1.4125005569E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6692392150E+00 2.6692392150E+00 2.6692392150E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 7.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 8.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 8, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3384784 5.3384784 G(1)= -0.0936596 0.0936596 0.0936596
R(2)= 5.3384784 0.0000000 5.3384784 G(2)= 0.0936596 -0.0936596 0.0936596
R(3)= 5.3384784 5.3384784 0.0000000 G(3)= 0.0936596 0.0936596 -0.0936596
Unit cell volume ucvol= 3.0428635E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 1.000 => boxcut(ratio)= 2.35392
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 1.385239 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/31ga.3.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/31ga.3.hgh
- Hartwigsen-Goedecker-Hutter psp for Ga, from PRB58, 3641 (1998)
- 31.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5600000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6107910; h11s= 2.3693250; h22s= -0.2490150; h33s= -0.5517960
rrp = 0.7045960; h11p= 0.7463050; h22p= -0.5131320; h33p= 0.0000000
k11p= 0.0296070; k22p= -0.0008730; k33p= 0.0000000
rrd = 0.9825800; h11d= 0.0754370; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0014860; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 5.91122074
--- l ekb(1:nproj) -->
0 -0.636687 -0.017197 1.920868
1 -0.676457 0.963544
2 0.945855
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/33as.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/33as.5.hgh
- Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
- 33.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5200000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4564000; h11s= 4.5607610; h22s= 1.6923890; h33s= -1.3738040
rrp = 0.5505620; h11p= 1.8122470; h22p= -0.6467270; h33p= 0.0000000
k11p= 0.0524660; k22p= 0.0205620; k33p= 0.0000000
rrd = 0.6852830; h11d= 0.3123730; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0042730; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 8.49486654
--- l ekb(1:nproj) -->
0 -0.541009 0.585426 1.599968
1 -0.242708 0.660717
2 0.314361
pspatm: atomic psp has been read and splines computed
1.15248698E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 14.125 14.121
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9100523247053 -7.910E+00 5.008E-05 1.645E+00
ETOT 2 -7.9247963264216 -1.474E-02 2.183E-07 7.966E-02
ETOT 3 -7.9253177148074 -5.214E-04 6.213E-05 2.113E-03
ETOT 4 -7.9253286533530 -1.094E-05 5.851E-07 5.828E-06
ETOT 5 -7.9253286632920 -9.939E-09 6.302E-10 1.464E-07
ETOT 6 -7.9253286638091 -5.171E-10 2.510E-11 3.038E-09
ETOT 7 -7.9253286638163 -7.151E-12 3.110E-13 1.121E-11
ETOT 8 -7.9253286638163 -3.464E-14 2.301E-15 1.107E-14
ETOT 9 -7.9253286638163 9.770E-15 1.958E-18 1.283E-16
At SCF step 9, etot is converged :
for the second time, diff in etot= 9.770E-15 < toldfe= 1.000E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.39941791E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.39941791E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.39941791E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3384784, 5.3384784, ]
- [ 5.3384784, 0.0000000, 5.3384784, ]
- [ 5.3384784, 5.3384784, 0.0000000, ]
lattice_lengths: [ 7.54975, 7.54975, 7.54975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0428635E+02
convergence: {deltae: 9.770E-15, res2: 1.283E-16, residm: 1.958E-18, diffor: null, }
etotal : -7.92532866E+00
entropy : 0.00000000E+00
fermie : 1.46219237E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.39941791E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.39941791E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.39941791E-04, ]
pressure_GPa: -2.7654E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97721933
2 2.00000 1.65595784
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.558E-20; max= 19.581E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41250055685266 1.41250055685266 1.41250055685266
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.676956860000 10.676956860000 10.676956860000 bohr
= 5.650002227411 5.650002227411 5.650002227411 angstroms
prteigrs : about to open file tsv3_03o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.14622 Average Vxc (hartree)= -0.32623
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622 0.27633
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.76522246662902E+00
hartree : 4.24681996634159E-01
xc : -2.26594771271120E+00
Ewald energy : -8.42671708709658E+00
psp_core : 3.78750797374807E-01
local_psp : -2.14961653127956E+00
non_local_psp : 1.34829740663307E+00
total_energy : -7.92532866381628E+00
total_energy_eV : -2.15659160487766E+02
band_energy : -1.40550457602026E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.39941791E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.39941791E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.39941791E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.7654E+01 GPa]
- sigma(1 1)= 2.76540376E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.76540376E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.76540376E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 15, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3384784 5.3384784 G(1)= -0.0936596 0.0936596 0.0936596
R(2)= 5.3384784 0.0000000 5.3384784 G(2)= 0.0936596 -0.0936596 0.0936596
R(3)= 5.3384784 5.3384784 0.0000000 G(3)= 0.0936596 0.0936596 -0.0936596
Unit cell volume ucvol= 3.0428635E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 1.000 => boxcut(ratio)= 2.35392
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 1.385239 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tsv3_03o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.19E-14 1.10E-13 2.33E-14 4.93E-14
-2.9816E-01 1.4622E-01 1.4622E-01 1.4622E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
-0.02341 0.02341 0.02341 (in cartesian coordinates - atomic units)
From band number 1 to band number 4
Summary of the results
Electronic Berry phase -8.665979993E-03
Ionic phase -7.500000000E-01
Total phase -7.586659800E-01
Remapping in [-1,1] -7.586659800E-01
Polarization -1.536933221E-02 (a.u. of charge)/bohr^2
Polarization -8.793526763E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3384784, 5.3384784, ]
- [ 5.3384784, 0.0000000, 5.3384784, ]
- [ 5.3384784, 5.3384784, 0.0000000, ]
lattice_lengths: [ 7.54975, 7.54975, 7.54975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0428635E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.220E-13, diffor: 0.000E+00, }
etotal : -7.92532866E+00
entropy : 0.00000000E+00
fermie : 1.46219237E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97721933
2 2.00000 1.65595784
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.768E-14; max= 92.200E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41250055685266 1.41250055685266 1.41250055685266
length scales= 10.676956860000 10.676956860000 10.676956860000 bohr
= 5.650002227411 5.650002227411 5.650002227411 angstroms
prteigrs : about to open file tsv3_03o_DS2_EIG
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 15, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3384784 5.3384784 G(1)= -0.0936596 0.0936596 0.0936596
R(2)= 5.3384784 0.0000000 5.3384784 G(2)= 0.0936596 -0.0936596 0.0936596
R(3)= 5.3384784 5.3384784 0.0000000 G(3)= 0.0936596 0.0936596 -0.0936596
Unit cell volume ucvol= 3.0428635E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 1.000 => boxcut(ratio)= 2.35392
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 1.385239 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tsv3_03o_DS3_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.19E-14 1.10E-13 2.33E-14 4.93E-14
-2.9816E-01 1.4622E-01 1.4622E-01 1.4622E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
-0.02341 0.02341 0.02341 (in cartesian coordinates - atomic units)
From band number 1 to band number 4
Summary of the results
Electronic Berry phase -8.665979993E-03
Ionic phase -7.500000000E-01
Total phase -7.586659800E-01
Remapping in [-1,1] -7.586659800E-01
Polarization -1.536933221E-02 (a.u. of charge)/bohr^2
Polarization -8.793526763E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3384784, 5.3384784, ]
- [ 5.3384784, 0.0000000, 5.3384784, ]
- [ 5.3384784, 5.3384784, 0.0000000, ]
lattice_lengths: [ 7.54975, 7.54975, 7.54975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0428635E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.220E-13, diffor: 0.000E+00, }
etotal : -7.92532866E+00
entropy : 0.00000000E+00
fermie : 1.46219237E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97721933
2 2.00000 1.65595784
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.768E-14; max= 92.200E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41250055685266 1.41250055685266 1.41250055685266
length scales= 10.676956860000 10.676956860000 10.676956860000 bohr
= 5.650002227411 5.650002227411 5.650002227411 angstroms
prteigrs : about to open file tsv3_03o_DS3_EIG
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 12, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 15, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3384784 5.3384784 G(1)= -0.0936596 0.0936596 0.0936596
R(2)= 5.3384784 0.0000000 5.3384784 G(2)= 0.0936596 -0.0936596 0.0936596
R(3)= 5.3384784 5.3384784 0.0000000 G(3)= 0.0936596 0.0936596 -0.0936596
Unit cell volume ucvol= 3.0428635E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 1.000 => boxcut(ratio)= 2.35392
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 1.385239 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tsv3_03o_DS4_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.19E-14 1.10E-13 2.33E-14 4.93E-14
-2.9816E-01 1.4622E-01 1.4622E-01 1.4622E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
-0.02341 0.02341 0.02341 (in cartesian coordinates - atomic units)
From band number 1 to band number 4
Summary of the results
Electronic Berry phase -8.666029042E-03
Ionic phase -7.500000000E-01
Total phase -7.586660290E-01
Remapping in [-1,1] -7.586660290E-01
Polarization -1.536933320E-02 (a.u. of charge)/bohr^2
Polarization -8.793527332E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3384784, 5.3384784, ]
- [ 5.3384784, 0.0000000, 5.3384784, ]
- [ 5.3384784, 5.3384784, 0.0000000, ]
lattice_lengths: [ 7.54975, 7.54975, 7.54975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0428635E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.220E-13, diffor: 0.000E+00, }
etotal : -7.92532866E+00
entropy : 0.00000000E+00
fermie : 1.46219237E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97721933
2 2.00000 1.65595784
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.015E-14; max= 92.200E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41250055685266 1.41250055685266 1.41250055685266
length scales= 10.676956860000 10.676956860000 10.676956860000 bohr
= 5.650002227411 5.650002227411 5.650002227411 angstroms
prteigrs : about to open file tsv3_03o_DS4_EIG
Eigenvalues (hartree) for nkpt= 12 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 12, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 15, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3384784 5.3384784 G(1)= -0.0936596 0.0936596 0.0936596
R(2)= 5.3384784 0.0000000 5.3384784 G(2)= 0.0936596 -0.0936596 0.0936596
R(3)= 5.3384784 5.3384784 0.0000000 G(3)= 0.0936596 0.0936596 -0.0936596
Unit cell volume ucvol= 3.0428635E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 1.000 => boxcut(ratio)= 2.35392
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 1.385239 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tsv3_03o_DS5_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.19E-14 1.10E-13 2.33E-14 4.93E-14
-2.9816E-01 1.4622E-01 1.4622E-01 1.4622E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
-0.02341 0.02341 0.02341 (in cartesian coordinates - atomic units)
From band number 1 to band number 4
Summary of the results
Electronic Berry phase -8.666029042E-03
Ionic phase -7.500000000E-01
Total phase -7.586660290E-01
Remapping in [-1,1] -7.586660290E-01
Polarization -1.536933320E-02 (a.u. of charge)/bohr^2
Polarization -8.793527332E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3384784, 5.3384784, ]
- [ 5.3384784, 0.0000000, 5.3384784, ]
- [ 5.3384784, 5.3384784, 0.0000000, ]
lattice_lengths: [ 7.54975, 7.54975, 7.54975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0428635E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.220E-13, diffor: 0.000E+00, }
etotal : -7.92532866E+00
entropy : 0.00000000E+00
fermie : 1.46219237E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97721933
2 2.00000 1.65595784
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.015E-14; max= 92.200E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41250055685266 1.41250055685266 1.41250055685266
length scales= 10.676956860000 10.676956860000 10.676956860000 bohr
= 5.650002227411 5.650002227411 5.650002227411 angstroms
prteigrs : about to open file tsv3_03o_DS5_EIG
Eigenvalues (hartree) for nkpt= 12 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 8, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3384784 5.3384784 G(1)= -0.0936596 0.0936596 0.0936596
R(2)= 5.3384784 0.0000000 5.3384784 G(2)= 0.0936596 -0.0936596 0.0936596
R(3)= 5.3384784 5.3384784 0.0000000 G(3)= 0.0936596 0.0936596 -0.0936596
Unit cell volume ucvol= 3.0428635E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 1.000 => boxcut(ratio)= 2.35392
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 1.385239 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 14.125 14.121
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9100523247053 -7.910E+00 5.008E-05 3.290E+00
ETOT 2 -7.9247963264216 -1.474E-02 2.183E-07 1.593E-01
ETOT 3 -7.9253177148074 -5.214E-04 6.213E-05 4.225E-03
ETOT 4 -7.9253286533530 -1.094E-05 5.851E-07 1.166E-05
ETOT 5 -7.9253286632920 -9.939E-09 6.302E-10 2.927E-07
ETOT 6 -7.9253286638091 -5.171E-10 2.510E-11 6.076E-09
ETOT 7 -7.9253286638163 -7.153E-12 3.110E-13 2.242E-11
ETOT 8 -7.9253286638163 -3.464E-14 2.301E-15 2.214E-14
ETOT 9 -7.9253286638163 1.066E-14 1.958E-18 2.566E-16
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.39941791E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.39941791E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.39941791E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3384784, 5.3384784, ]
- [ 5.3384784, 0.0000000, 5.3384784, ]
- [ 5.3384784, 5.3384784, 0.0000000, ]
lattice_lengths: [ 7.54975, 7.54975, 7.54975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0428635E+02
convergence: {deltae: 1.066E-14, res2: 2.566E-16, residm: 1.958E-18, diffor: null, }
etotal : -7.92532866E+00
entropy : 0.00000000E+00
fermie : 1.46219237E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.39941791E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.39941791E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.39941791E-04, ]
pressure_GPa: -2.7654E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.488610 0.488610 0.977219 0.000000
2 2.00000 0.827979 0.827979 1.655958 0.000000
---------------------------------------------------------------------
Sum: 1.316589 1.316589 2.633177 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.558E-20; max= 19.581E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41250055685266 1.41250055685266 1.41250055685266
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.676956860000 10.676956860000 10.676956860000 bohr
= 5.650002227411 5.650002227411 5.650002227411 angstroms
prteigrs : about to open file tsv3_03o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.14622 Average Vxc (hartree)= -0.32623
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622 0.27633
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622 0.27633
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.76522246662902E+00
hartree : 4.24681996634159E-01
xc : -2.26594771271120E+00
Ewald energy : -8.42671708709658E+00
psp_core : 3.78750797374807E-01
local_psp : -2.14961653127956E+00
non_local_psp : 1.34829740663307E+00
total_energy : -7.92532866381628E+00
total_energy_eV : -2.15659160487766E+02
band_energy : -1.40550457602025E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.39941791E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.39941791E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.39941791E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.7654E+01 GPa]
- sigma(1 1)= 2.76540376E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.76540376E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.76540376E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 15, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 6.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3384784 5.3384784 G(1)= -0.0936596 0.0936596 0.0936596
R(2)= 5.3384784 0.0000000 5.3384784 G(2)= 0.0936596 -0.0936596 0.0936596
R(3)= 5.3384784 5.3384784 0.0000000 G(3)= 0.0936596 0.0936596 -0.0936596
Unit cell volume ucvol= 3.0428635E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 1.000 => boxcut(ratio)= 2.35392
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 1.385239 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tsv3_03o_DS7_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.19E-14 1.10E-13 2.33E-14 4.93E-14
-2.9816E-01 1.4622E-01 1.4622E-01 1.4622E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.19E-14 1.10E-13 2.33E-14 4.93E-14
-2.9816E-01 1.4622E-01 1.4622E-01 1.4622E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
-0.02341 0.02341 0.02341 (in cartesian coordinates - atomic units)
From band number 1 to band number 4 for spin up,
from band number 1 to band number 4 for spin down.
Summary of the results
Electronic Berry phase -8.665979993E-03
Ionic phase -7.500000000E-01
Total phase -7.586659800E-01
Remapping in [-1,1] -7.586659800E-01
Polarization -1.536933221E-02 (a.u. of charge)/bohr^2
Polarization -8.793526763E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3384784, 5.3384784, ]
- [ 5.3384784, 0.0000000, 5.3384784, ]
- [ 5.3384784, 5.3384784, 0.0000000, ]
lattice_lengths: [ 7.54975, 7.54975, 7.54975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0428635E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.220E-13, diffor: 0.000E+00, }
etotal : -7.92532866E+00
entropy : 0.00000000E+00
fermie : 1.46219237E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.488610 0.488610 0.977219 0.000000
2 2.00000 0.827979 0.827979 1.655958 0.000000
---------------------------------------------------------------------
Sum: 1.316589 1.316589 2.633177 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.768E-14; max= 92.200E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41250055685266 1.41250055685266 1.41250055685266
length scales= 10.676956860000 10.676956860000 10.676956860000 bohr
= 5.650002227411 5.650002227411 5.650002227411 angstroms
prteigrs : about to open file tsv3_03o_DS7_EIG
Eigenvalues (hartree) for nkpt= 16 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 16 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 15, }
cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 6.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3384784 5.3384784 G(1)= -0.0936596 0.0936596 0.0936596
R(2)= 5.3384784 0.0000000 5.3384784 G(2)= 0.0936596 -0.0936596 0.0936596
R(3)= 5.3384784 5.3384784 0.0000000 G(3)= 0.0936596 0.0936596 -0.0936596
Unit cell volume ucvol= 3.0428635E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
ecut(hartree)= 1.000 => boxcut(ratio)= 2.35392
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 1.385239 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tsv3_03o_DS8_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.19E-14 1.10E-13 2.33E-14 4.93E-14
-2.9816E-01 1.4622E-01 1.4622E-01 1.4622E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
9.19E-14 1.10E-13 2.33E-14 4.93E-14
-2.9816E-01 1.4622E-01 1.4622E-01 1.4622E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
-0.02341 0.02341 0.02341 (in cartesian coordinates - atomic units)
From band number 1 to band number 4 for spin up,
from band number 1 to band number 4 for spin down.
Summary of the results
Electronic Berry phase -8.665979993E-03
Ionic phase -7.500000000E-01
Total phase -7.586659800E-01
Remapping in [-1,1] -7.586659800E-01
Polarization -1.536933221E-02 (a.u. of charge)/bohr^2
Polarization -8.793526763E-01 C/m^2
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3384784, 5.3384784, ]
- [ 5.3384784, 0.0000000, 5.3384784, ]
- [ 5.3384784, 5.3384784, 0.0000000, ]
lattice_lengths: [ 7.54975, 7.54975, 7.54975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0428635E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.220E-13, diffor: 0.000E+00, }
etotal : -7.92532866E+00
entropy : 0.00000000E+00
fermie : 1.46219237E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.488610 0.488610 0.977219 0.000000
2 2.00000 0.827979 0.827979 1.655958 0.000000
---------------------------------------------------------------------
Sum: 1.316589 1.316589 2.633177 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.768E-14; max= 92.200E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41250055685266 1.41250055685266 1.41250055685266
length scales= 10.676956860000 10.676956860000 10.676956860000 bohr
= 5.650002227411 5.650002227411 5.650002227411 angstroms
prteigrs : about to open file tsv3_03o_DS8_EIG
Eigenvalues (hartree) for nkpt= 16 k points, SPIN UP:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 16 k points, SPIN DOWN:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29816 0.14622 0.14622 0.14622
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0676956860E+01 1.0676956860E+01 1.0676956860E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
bdberry1 0 0 0 0
bdberry2 1 4 0 0
bdberry3 1 4 0 0
bdberry4 1 4 0 0
bdberry5 1 4 0 0
bdberry6 0 0 0 0
bdberry7 1 4 1 4
bdberry8 1 4 1 4
berryopt1 0
berryopt2 1
berryopt3 1
berryopt4 1
berryopt5 1
berryopt6 0
berryopt7 1
berryopt8 1
bs_loband1 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0
bs_loband6 0 0
bs_loband7 0 0
bs_loband8 0 0
diemac 1.20000000E+01
ecut 1.00000000E+00 Hartree
etotal1 -7.9253286638E+00
etotal6 -7.9253286638E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getden5 1
getden6 0
getden7 6
getden8 6
iscf1 7
iscf2 -2
iscf3 -2
iscf4 -2
iscf5 -2
iscf6 7
iscf7 -2
iscf8 -2
istwfk1 2 3 7
istwfk2 1 0 1 0 1 0 1 0 1 0
1 0 1 0 1 0
istwfk3 1 0 1 0 1 0 1 0 1 0
1 0 1 0 1 0
istwfk4 1 0 1 1 0 1 1 0 1 1
0 1
istwfk5 1 0 1 1 0 1 1 0 1 1
0 1
istwfk6 2 3 7
istwfk7 1 0 1 0 1 0 1 0 1 0
1 0 1 0 1 0
istwfk8 1 0 1 0 1 0 1 0 1 0
1 0 1 0 1 0
jdtset 1 2 3 4 5 6 7 8
kberry1 0 0 0
kberry2 1 0 0
kberry3 1 0 0
kberry4 1 0 0
kberry5 1 0 0
kberry6 0 0 0
kberry7 1 0 0
kberry8 1 0 0
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
kptopt1 1
kptopt2 3
kptopt3 3
kptopt4 2
kptopt5 2
kptopt6 1
kptopt7 3
kptopt8 3
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt2 4 0 0 0 2 0 0 0 2
kptrlatt3 4 0 0 0 2 0 0 0 2
kptrlatt4 4 0 0 0 2 0 0 0 2
kptrlatt5 4 0 0 0 2 0 0 0 2
kptrlatt6 2 0 0 0 2 0 0 0 2
kptrlatt7 4 0 0 0 2 0 0 0 2
kptrlatt8 4 0 0 0 2 0 0 0 2
kptrlen 1.50994972E+01
P mkmem1 3
P mkmem2 16
P mkmem3 16
P mkmem4 12
P mkmem5 12
P mkmem6 3
P mkmem7 16
P mkmem8 16
natom 2
nband1 5
nband2 4
nband3 4
nband4 4
nband5 4
nband6 5
nband7 4
nband8 4
ndtset 8
ngfft 8 8 8
nkpt1 3
nkpt2 16
nkpt3 16
nkpt4 12
nkpt5 12
nkpt6 3
nkpt7 16
nkpt8 16
nspden1 1
nspden2 1
nspden3 1
nspden4 1
nspden5 1
nspden6 2
nspden7 2
nspden8 2
nsppol1 1
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nsppol6 2
nsppol7 2
nsppol8 2
nstep 200
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ6 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
spinmagntarget1 -9.99900000E+01
spinmagntarget2 -9.99900000E+01
spinmagntarget3 -9.99900000E+01
spinmagntarget4 -9.99900000E+01
spinmagntarget5 -9.99900000E+01
spinmagntarget6 0.00000000E+00
spinmagntarget7 0.00000000E+00
spinmagntarget8 0.00000000E+00
strten1 9.3994179140E-04 9.3994179140E-04 9.3994179140E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 9.3994179140E-04 9.3994179140E-04 9.3994179140E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe1 1.00000000E-12 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 1.00000000E-12 Hartree
toldfe7 0.00000000E+00 Hartree
toldfe8 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr3 1.00000000E-12
tolwfr4 1.00000000E-12
tolwfr5 1.00000000E-12
tolwfr6 0.00000000E+00
tolwfr7 1.00000000E-12
tolwfr8 1.00000000E-12
typat 1 2
wtk1 0.12500 0.50000 0.37500
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk4 0.06250 0.12500 0.06250 0.06250 0.12500 0.06250
0.06250 0.12500 0.06250 0.06250 0.12500 0.06250
wtk5 0.06250 0.12500 0.06250 0.06250 0.12500 0.06250
0.06250 0.12500 0.06250 0.06250 0.12500 0.06250
wtk6 0.12500 0.50000 0.37500
wtk7 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk8 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4125005569E+00 1.4125005569E+00 1.4125005569E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6692392150E+00 2.6692392150E+00 2.6692392150E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 1.6 0.03 0.000
- Total wall clock time (s,m,h): 1.6 0.03 0.000
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.6, wall_time = 1.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- get_dtsets_pspheads 0.473 29.6 0.473 29.0 1 -1.00 1.00 1.00
- fourwf%(pot) 0.162 10.1 0.197 12.1 9250 -1.00 0.82 0.82
- timing timab 0.114 7.1 0.114 7.0 10 -1.00 1.00 1.00
- abinit(outvars) 0.100 6.2 0.100 6.1 1 -1.00 1.00 1.00
- nonlop(apply) 0.082 5.1 0.076 4.7 9250 -1.00 1.08 1.08
- abinit(after driver) 0.080 5.0 0.080 4.9 1 -1.00 1.00 1.00
- ewald 0.073 4.6 0.074 4.5 8 -1.00 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 0.053 3.3 0.039 2.4 -1 -1.00 1.36 1.36
- vtowfk(ssdiag) 0.037 2.3 0.040 2.5 -1 -1.00 0.93 0.93
- abinit(chkinp,chkvars) 0.035 2.2 0.035 2.1 1 -1.00 1.01 1.01
- projbd 0.029 1.8 0.026 1.6 13670 -1.00 1.11 1.11
- stress 0.014 0.9 0.016 1.0 2 -1.00 0.90 0.90
- ewald2 (+vdw_dftd) 0.014 0.9 0.015 0.9 2 -1.00 0.95 0.95
- others (147) 0.037 2.3 0.045 2.8 -1 -1.00 0.83 0.83
-<END_TIMER>
-
- subtotal 1.303 81.6 1.330 81.6 0.98 0.98
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 1.6, wall_time = 1.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- get_dtsets_pspheads 0.473 29.6 0.473 29.0 1 -1.00 1.00 1.00
- fourwf%(pot) 0.162 10.1 0.197 12.1 9250 -1.00 0.82 0.82
- timing timab 0.114 7.1 0.114 7.0 10 -1.00 1.00 1.00
- abinit(outvars) 0.100 6.2 0.100 6.1 1 -1.00 1.00 1.00
- nonlop(apply) 0.082 5.1 0.076 4.7 9250 -1.00 1.08 1.08
- abinit(after driver) 0.080 5.0 0.080 4.9 1 -1.00 1.00 1.00
- ewald 0.073 4.6 0.074 4.5 8 -1.00 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 0.053 3.3 0.039 2.4 -1 -1.00 1.36 1.36
- vtowfk(ssdiag) 0.037 2.3 0.040 2.5 -1 -1.00 0.93 0.93
- abinit(chkinp,chkvars) 0.035 2.2 0.035 2.1 1 -1.00 1.01 1.01
- projbd 0.029 1.8 0.026 1.6 13670 -1.00 1.11 1.11
- stress 0.014 0.9 0.016 1.0 2 -1.00 0.90 0.90
- ewald2 (+vdw_dftd) 0.014 0.9 0.015 0.9 2 -1.00 0.95 0.95
- others (147) 0.037 2.3 0.045 2.8 -1 -1.00 0.83 0.83
-<END_TIMER>
- subtotal 1.303 81.6 1.330 81.6 0.98 0.98
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- 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= 1.6 wall= 1.6
================================================================================
Calculation completed.
.Delivered 7 WARNINGs and 39 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.6 wall= 1.6
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