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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_04/tsv3_04.abi
- output file -> tsv3_04.abo
- root for input files -> tsv3_04i
- root for output files -> tsv3_04o
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 = 2
lnmax = 2 mgfft = 12 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 = 8
mpw = 84 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 1.168 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.015 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 = 2
lnmax = 2 mgfft = 12 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 = 164
mpw = 84 nfft = 1728 nkpt = 164
================================================================================
P This job should need less than 1.990 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.843 Mbytes ; DEN or POT disk file : 0.015 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 = 2
lnmax = 2 mgfft = 12 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 = 84
mpw = 84 nfft = 1728 nkpt = 84
================================================================================
P This job should need less than 1.454 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.433 Mbytes ; DEN or POT disk file : 0.015 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 = 2
lnmax = 2 mgfft = 12 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 = 80
mpw = 84 nfft = 1728 nkpt = 80
================================================================================
P This job should need less than 1.427 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.412 Mbytes ; DEN or POT disk file : 0.015 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
berryopt1 0
berryopt2 1
berryopt3 1
berryopt4 1
diemac 1.20000000E+01
ecut 3.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
iscf1 7
iscf2 -2
iscf3 -2
iscf4 -2
istwfk1 2 0 3 0 0 0 7 0
istwfk2 1 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 1 0 0 0 0 0 0 0 0
0 1 0 0 0 0 0 0 0 0
istwfk3 1 0 0 0 0 1 0 0 0 0
0 0 0 0 0 0 1 0 0 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
jdtset 1 2 3 4
kberry1 0 0 0
kberry2 1 0 0 2 0 0
kberry3 1 0 0
kberry4 1 0 0
kpt1 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 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-02 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
5.00000000E-02 2.50000000E-01 0.00000000E+00
1.00000000E-01 2.50000000E-01 0.00000000E+00
1.50000000E-01 2.50000000E-01 0.00000000E+00
2.00000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.00000000E-01 2.50000000E-01 0.00000000E+00
3.50000000E-01 2.50000000E-01 0.00000000E+00
4.00000000E-01 2.50000000E-01 0.00000000E+00
4.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-4.50000000E-01 2.50000000E-01 0.00000000E+00
-4.00000000E-01 2.50000000E-01 0.00000000E+00
-3.50000000E-01 2.50000000E-01 0.00000000E+00
-3.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-2.00000000E-01 2.50000000E-01 0.00000000E+00
-1.50000000E-01 2.50000000E-01 0.00000000E+00
-1.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-02 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-02 5.00000000E-01 0.00000000E+00
1.00000000E-01 5.00000000E-01 0.00000000E+00
1.50000000E-01 5.00000000E-01 0.00000000E+00
2.00000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.00000000E-01 5.00000000E-01 0.00000000E+00
3.50000000E-01 5.00000000E-01 0.00000000E+00
4.00000000E-01 5.00000000E-01 0.00000000E+00
4.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-02 0.00000000E+00 2.50000000E-01
1.00000000E-01 0.00000000E+00 2.50000000E-01
1.50000000E-01 0.00000000E+00 2.50000000E-01
2.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
3.00000000E-01 0.00000000E+00 2.50000000E-01
3.50000000E-01 0.00000000E+00 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.00000000E-01 2.50000000E-01 0.00000000E+00
2.00000000E-01 2.50000000E-01 0.00000000E+00
3.00000000E-01 2.50000000E-01 0.00000000E+00
4.00000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-4.00000000E-01 2.50000000E-01 0.00000000E+00
-3.00000000E-01 2.50000000E-01 0.00000000E+00
-2.00000000E-01 2.50000000E-01 0.00000000E+00
-1.00000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.00000000E-01 5.00000000E-01 0.00000000E+00
2.00000000E-01 5.00000000E-01 0.00000000E+00
3.00000000E-01 5.00000000E-01 0.00000000E+00
4.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.00000000E-01 0.00000000E+00 2.50000000E-01
2.00000000E-01 0.00000000E+00 2.50000000E-01
3.00000000E-01 0.00000000E+00 2.50000000E-01
4.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.00000000E-01 0.00000000E+00 2.50000000E-01
-3.00000000E-01 0.00000000E+00 2.50000000E-01
-2.00000000E-01 0.00000000E+00 2.50000000E-01
-1.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
1.00000000E-01 2.50000000E-01 2.50000000E-01
2.00000000E-01 2.50000000E-01 2.50000000E-01
3.00000000E-01 2.50000000E-01 2.50000000E-01
4.00000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-4.00000000E-01 2.50000000E-01 2.50000000E-01
-3.00000000E-01 2.50000000E-01 2.50000000E-01
-2.00000000E-01 2.50000000E-01 2.50000000E-01
-1.00000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
1.00000000E-01 5.00000000E-01 2.50000000E-01
2.00000000E-01 5.00000000E-01 2.50000000E-01
3.00000000E-01 5.00000000E-01 2.50000000E-01
4.00000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-4.00000000E-01 5.00000000E-01 2.50000000E-01
-3.00000000E-01 5.00000000E-01 2.50000000E-01
kpt4 5.00000000E-02 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-02 2.50000000E-01 0.00000000E+00
1.50000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.50000000E-01 2.50000000E-01 0.00000000E+00
4.50000000E-01 2.50000000E-01 0.00000000E+00
-4.50000000E-01 2.50000000E-01 0.00000000E+00
-3.50000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.50000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-02 2.50000000E-01 0.00000000E+00
5.00000000E-02 5.00000000E-01 0.00000000E+00
1.50000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.50000000E-01 5.00000000E-01 0.00000000E+00
4.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-02 0.00000000E+00 2.50000000E-01
1.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
3.50000000E-01 0.00000000E+00 2.50000000E-01
4.50000000E-01 0.00000000E+00 2.50000000E-01
-4.50000000E-01 0.00000000E+00 2.50000000E-01
-3.50000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
-1.50000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-02 0.00000000E+00 2.50000000E-01
5.00000000E-02 2.50000000E-01 2.50000000E-01
1.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
3.50000000E-01 2.50000000E-01 2.50000000E-01
4.50000000E-01 2.50000000E-01 2.50000000E-01
-4.50000000E-01 2.50000000E-01 2.50000000E-01
-3.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-1.50000000E-01 2.50000000E-01 2.50000000E-01
-5.00000000E-02 2.50000000E-01 2.50000000E-01
5.00000000E-02 5.00000000E-01 2.50000000E-01
1.50000000E-01 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
3.50000000E-01 5.00000000E-01 2.50000000E-01
4.50000000E-01 5.00000000E-01 2.50000000E-01
-4.50000000E-01 5.00000000E-01 2.50000000E-01
-3.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-1.50000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-02 5.00000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 2
kptrlatt1 4 0 0 0 4 0 0 0 4
kptrlatt2 20 0 0 0 4 0 0 0 4
kptrlatt3 10 0 0 0 4 0 0 0 4
kptrlatt4 10 0 0 0 4 0 0 0 4
kptrlen 3.01989944E+01
P mkmem1 8
P mkmem2 164
P mkmem3 84
P mkmem4 80
natom 2
nband1 5
nband2 4
nband3 4
nband4 4
nberry1 1
nberry2 2
nberry3 1
nberry4 1
ndtset 4
ngfft 12 12 12
nkpt1 8
nkpt2 164
nkpt3 84
nkpt4 80
nstep 200
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 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
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 5.00000000E-01 0.00000000E+00 0.00000000E+00
spgroup 216
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-10 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr3 1.00000000E-12
tolwfr4 1.00000000E-12
typat 1 2
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.00313 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625 0.00625 0.00625 0.00313 0.00625
0.00625 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00313 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625 0.00625 0.00625 0.00625 0.00313
0.00625 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625
wtk3 0.00625 0.01250 0.01250 0.01250 0.01250 0.00625
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.00625 0.01250
0.01250 0.01250 0.01250 0.00625 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250
wtk4 0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250
outvars : Printing only first 50 k-points.
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 3.0, 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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.03856
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
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/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
3.66328620E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 76.703 76.643
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.4797023528867 -8.480E+00 1.542E-02 1.789E-01
ETOT 2 -8.4812919669021 -1.590E-03 4.400E-04 9.393E-03
ETOT 3 -8.4813200786656 -2.811E-05 2.049E-04 2.729E-04
ETOT 4 -8.4813211643479 -1.086E-06 3.402E-04 1.199E-05
ETOT 5 -8.4813211804399 -1.609E-08 2.579E-04 6.548E-07
ETOT 6 -8.4813211816298 -1.190E-09 1.355E-04 6.004E-09
ETOT 7 -8.4813211816544 -2.457E-11 9.000E-05 1.826E-10
ETOT 8 -8.4813211816553 -9.361E-13 4.563E-05 4.225E-12
At SCF step 8, etot is converged :
for the second time, diff in etot= 9.361E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.80624297E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.80624297E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.80624297E-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: -9.361E-13, res2: 4.225E-12, residm: 4.563E-05, diffor: null, }
etotal : -8.48132118E+00
entropy : 0.00000000E+00
fermie : 1.67558754E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.80624297E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.80624297E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.80624297E-04, ]
pressure_GPa: -2.5909E+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 1.02538142
2 2.00000 2.30905919
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.976E-07; max= 45.628E-06
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_04o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.01676 Average Vxc (hartree)= -0.31861
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 5, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40183 0.01676 0.01676 0.01676 0.16301
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 : 2.94326903348261E+00
hartree : 7.21328324257999E-01
xc : -2.36350965429687E+00
Ewald energy : -8.42671708709658E+00
psp_core : 1.20389435295917E+00
local_psp : -2.51517575209252E+00
non_local_psp : -4.44103988690999E-02
total_energy : -8.48132118165529E+00
total_energy_eV : -2.30788486313971E+02
band_energy : -1.25595568479013E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.80624297E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.80624297E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.80624297E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5909E+01 GPa]
- sigma(1 1)= 2.59088570E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.59088570E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.59088570E+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: 164, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 3.0, 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 : getwfk/=0, take file _WFK from output of DATASET 1.
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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.03856
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv3_04o_DS1_WFK
================================================================================
prteigrs : about to open file tsv3_04o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.46E-15 6.46E-15 3.52E-15 5.88E-15
-4.0183E-01 1.6756E-02 1.6756E-02 1.6756E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.05000 0.00000 0.00000 (in reduced coordinates)
-0.00468 0.00468 0.00468 (in cartesian coordinates - atomic units)
From band number 1 to band number 4
Summary of the results
Electronic Berry phase -2.399282232E-03
Ionic phase -7.500000000E-01
Total phase -7.523992822E-01
Remapping in [-1,1] -7.523992822E-01
Polarization -1.524237916E-02 (a.u. of charge)/bohr^2
Polarization -8.720890879E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.10000 0.00000 0.00000 (in reduced coordinates)
-0.00937 0.00937 0.00937 (in cartesian coordinates - atomic units)
From band number 1 to band number 4
Summary of the results
Electronic Berry phase -1.442486637E-03
Ionic phase -7.500000000E-01
Total phase -7.514424866E-01
Remapping in [-1,1] -7.514424866E-01
Polarization -1.522299604E-02 (a.u. of charge)/bohr^2
Polarization -8.709800876E-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: 9.948E-13, diffor: 0.000E+00, }
etotal : -8.48132118E+00
entropy : 0.00000000E+00
fermie : 1.67558754E-02
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 1.02538142
2 2.00000 2.30905919
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.505E-14; max= 99.481E-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_04o_DS2_EIG
Eigenvalues (hartree) for nkpt= 164 k points:
kpt# 1, nband= 4, wtk= 0.00313, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40183 0.01676 0.01676 0.01676
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: 84, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 3.0, 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 : getwfk/=0, take file _WFK from output of DATASET 2.
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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.03856
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv3_04o_DS2_WFK
================================================================================
prteigrs : about to open file tsv3_04o_DS3_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.46E-15 6.46E-15 3.52E-15 5.88E-15
-4.0183E-01 1.6756E-02 1.6756E-02 1.6756E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.10000 0.00000 0.00000 (in reduced coordinates)
-0.00937 0.00937 0.00937 (in cartesian coordinates - atomic units)
From band number 1 to band number 4
Summary of the results
Electronic Berry phase -1.375302394E-03
Ionic phase -7.500000000E-01
Total phase -7.513753024E-01
Remapping in [-1,1] -7.513753024E-01
Polarization -1.522163500E-02 (a.u. of charge)/bohr^2
Polarization -8.709022159E-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: 9.948E-13, diffor: 0.000E+00, }
etotal : -8.48132118E+00
entropy : 0.00000000E+00
fermie : 1.67558754E-02
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 1.02538142
2 2.00000 2.30905919
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.938E-14; max= 99.481E-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_04o_DS3_EIG
Eigenvalues (hartree) for nkpt= 84 k points:
kpt# 1, nband= 4, wtk= 0.00625, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40183 0.01676 0.01676 0.01676
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: 80, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 3.0, 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 : getwfk/=0, take file _WFK from output of DATASET 2.
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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.03856
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tsv3_04o_DS2_WFK
================================================================================
prteigrs : about to open file tsv3_04o_DS4_EIG
Non-SCF case, kpt 1 ( 0.05000 0.00000 0.00000), residuals and eigenvalues=
1.47E-13 6.11E-13 7.45E-13 9.24E-13
-4.0080E-01 7.1837E-03 1.5386E-02 1.5386E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
Computing the polarization (Berry phase) for reciprocal vector:
0.10000 0.00000 0.00000 (in reduced coordinates)
-0.00937 0.00937 0.00937 (in cartesian coordinates - atomic units)
From band number 1 to band number 4
Summary of the results
Electronic Berry phase -1.509670879E-03
Ionic phase -7.500000000E-01
Total phase -7.515096709E-01
Remapping in [-1,1] -7.515096709E-01
Polarization -1.522435709E-02 (a.u. of charge)/bohr^2
Polarization -8.710579594E-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: 9.666E-13, diffor: 0.000E+00, }
etotal : -8.48132118E+00
entropy : 0.00000000E+00
fermie : 1.67558754E-02
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 1.02538142
2 2.00000 2.30905919
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.140E-14; max= 96.657E-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_04o_DS4_EIG
Eigenvalues (hartree) for nkpt= 80 k points:
kpt# 1, nband= 4, wtk= 0.01250, kpt= 0.0500 0.0000 0.0000 (reduced coord)
-0.40080 0.00718 0.01539 0.01539
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
berryopt1 0
berryopt2 1
berryopt3 1
berryopt4 1
diemac 1.20000000E+01
ecut 3.00000000E+00 Hartree
etotal1 -8.4813211817E+00
fcart1 -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
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
iscf1 7
iscf2 -2
iscf3 -2
iscf4 -2
istwfk1 2 0 3 0 0 0 7 0
istwfk2 1 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 1 0 0 0 0 0 0 0 0
0 1 0 0 0 0 0 0 0 0
istwfk3 1 0 0 0 0 1 0 0 0 0
0 0 0 0 0 0 1 0 0 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
jdtset 1 2 3 4
kberry1 0 0 0
kberry2 1 0 0 2 0 0
kberry3 1 0 0
kberry4 1 0 0
kpt1 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 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-02 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
5.00000000E-02 2.50000000E-01 0.00000000E+00
1.00000000E-01 2.50000000E-01 0.00000000E+00
1.50000000E-01 2.50000000E-01 0.00000000E+00
2.00000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.00000000E-01 2.50000000E-01 0.00000000E+00
3.50000000E-01 2.50000000E-01 0.00000000E+00
4.00000000E-01 2.50000000E-01 0.00000000E+00
4.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-4.50000000E-01 2.50000000E-01 0.00000000E+00
-4.00000000E-01 2.50000000E-01 0.00000000E+00
-3.50000000E-01 2.50000000E-01 0.00000000E+00
-3.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-2.00000000E-01 2.50000000E-01 0.00000000E+00
-1.50000000E-01 2.50000000E-01 0.00000000E+00
-1.00000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-02 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-02 5.00000000E-01 0.00000000E+00
1.00000000E-01 5.00000000E-01 0.00000000E+00
1.50000000E-01 5.00000000E-01 0.00000000E+00
2.00000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.00000000E-01 5.00000000E-01 0.00000000E+00
3.50000000E-01 5.00000000E-01 0.00000000E+00
4.00000000E-01 5.00000000E-01 0.00000000E+00
4.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-02 0.00000000E+00 2.50000000E-01
1.00000000E-01 0.00000000E+00 2.50000000E-01
1.50000000E-01 0.00000000E+00 2.50000000E-01
2.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
3.00000000E-01 0.00000000E+00 2.50000000E-01
3.50000000E-01 0.00000000E+00 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.00000000E-01 2.50000000E-01 0.00000000E+00
2.00000000E-01 2.50000000E-01 0.00000000E+00
3.00000000E-01 2.50000000E-01 0.00000000E+00
4.00000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-4.00000000E-01 2.50000000E-01 0.00000000E+00
-3.00000000E-01 2.50000000E-01 0.00000000E+00
-2.00000000E-01 2.50000000E-01 0.00000000E+00
-1.00000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.00000000E-01 5.00000000E-01 0.00000000E+00
2.00000000E-01 5.00000000E-01 0.00000000E+00
3.00000000E-01 5.00000000E-01 0.00000000E+00
4.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.00000000E-01 0.00000000E+00 2.50000000E-01
2.00000000E-01 0.00000000E+00 2.50000000E-01
3.00000000E-01 0.00000000E+00 2.50000000E-01
4.00000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-4.00000000E-01 0.00000000E+00 2.50000000E-01
-3.00000000E-01 0.00000000E+00 2.50000000E-01
-2.00000000E-01 0.00000000E+00 2.50000000E-01
-1.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
1.00000000E-01 2.50000000E-01 2.50000000E-01
2.00000000E-01 2.50000000E-01 2.50000000E-01
3.00000000E-01 2.50000000E-01 2.50000000E-01
4.00000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-4.00000000E-01 2.50000000E-01 2.50000000E-01
-3.00000000E-01 2.50000000E-01 2.50000000E-01
-2.00000000E-01 2.50000000E-01 2.50000000E-01
-1.00000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
1.00000000E-01 5.00000000E-01 2.50000000E-01
2.00000000E-01 5.00000000E-01 2.50000000E-01
3.00000000E-01 5.00000000E-01 2.50000000E-01
4.00000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-4.00000000E-01 5.00000000E-01 2.50000000E-01
-3.00000000E-01 5.00000000E-01 2.50000000E-01
kpt4 5.00000000E-02 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-02 2.50000000E-01 0.00000000E+00
1.50000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.50000000E-01 2.50000000E-01 0.00000000E+00
4.50000000E-01 2.50000000E-01 0.00000000E+00
-4.50000000E-01 2.50000000E-01 0.00000000E+00
-3.50000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.50000000E-01 2.50000000E-01 0.00000000E+00
-5.00000000E-02 2.50000000E-01 0.00000000E+00
5.00000000E-02 5.00000000E-01 0.00000000E+00
1.50000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.50000000E-01 5.00000000E-01 0.00000000E+00
4.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-02 0.00000000E+00 2.50000000E-01
1.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
3.50000000E-01 0.00000000E+00 2.50000000E-01
4.50000000E-01 0.00000000E+00 2.50000000E-01
-4.50000000E-01 0.00000000E+00 2.50000000E-01
-3.50000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
-1.50000000E-01 0.00000000E+00 2.50000000E-01
-5.00000000E-02 0.00000000E+00 2.50000000E-01
5.00000000E-02 2.50000000E-01 2.50000000E-01
1.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
3.50000000E-01 2.50000000E-01 2.50000000E-01
4.50000000E-01 2.50000000E-01 2.50000000E-01
-4.50000000E-01 2.50000000E-01 2.50000000E-01
-3.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-1.50000000E-01 2.50000000E-01 2.50000000E-01
-5.00000000E-02 2.50000000E-01 2.50000000E-01
5.00000000E-02 5.00000000E-01 2.50000000E-01
1.50000000E-01 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
3.50000000E-01 5.00000000E-01 2.50000000E-01
4.50000000E-01 5.00000000E-01 2.50000000E-01
-4.50000000E-01 5.00000000E-01 2.50000000E-01
-3.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-1.50000000E-01 5.00000000E-01 2.50000000E-01
-5.00000000E-02 5.00000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 2
kptrlatt1 4 0 0 0 4 0 0 0 4
kptrlatt2 20 0 0 0 4 0 0 0 4
kptrlatt3 10 0 0 0 4 0 0 0 4
kptrlatt4 10 0 0 0 4 0 0 0 4
kptrlen 3.01989944E+01
P mkmem1 8
P mkmem2 164
P mkmem3 84
P mkmem4 80
natom 2
nband1 5
nband2 4
nband3 4
nband4 4
nberry1 1
nberry2 2
nberry3 1
nberry4 1
ndtset 4
ngfft 12 12 12
nkpt1 8
nkpt2 164
nkpt3 84
nkpt4 80
nstep 200
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 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
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 5.00000000E-01 0.00000000E+00 0.00000000E+00
spgroup 216
strten1 8.8062429735E-04 8.8062429735E-04 8.8062429735E-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-10 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr3 1.00000000E-12
tolwfr4 1.00000000E-12
typat 1 2
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.00313 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625 0.00625 0.00625 0.00313 0.00625
0.00625 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00313 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625 0.00625 0.00625 0.00625 0.00313
0.00625 0.00625 0.00625 0.00625 0.00625 0.00625
0.00625 0.00625
wtk3 0.00625 0.01250 0.01250 0.01250 0.01250 0.00625
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.00625 0.01250
0.01250 0.01250 0.01250 0.00625 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250
wtk4 0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250
outvars : Printing only first 50 k-points.
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): 1.7 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 = 1.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.421 25.7 0.467 27.8 14586 -1.00 0.90 0.90
- get_dtsets_pspheads 0.160 9.8 0.160 9.5 1 -1.00 1.00 1.00
- nonlop(apply) 0.122 7.5 0.125 7.4 14586 -1.00 0.98 0.98
- timing timab 0.114 7.0 0.114 6.8 10 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.094 5.7 0.100 6.0 -1 -1.00 0.94 0.94
- pspini 0.068 4.1 0.068 4.0 4 -1.00 0.99 0.99
- vtowfk(ssdiag) 0.062 3.8 0.056 3.3 -1 -1.00 1.11 1.11
- projbd 0.057 3.5 0.053 3.2 20916 -1.00 1.07 1.07
- abinit(outvars) 0.048 2.9 0.048 2.9 1 -1.00 1.01 1.01
- ewald 0.039 2.4 0.039 2.3 4 -1.00 1.00 1.00
- abinit(after driver) 0.037 2.3 0.037 2.2 1 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.025 1.5 0.025 1.5 1 -1.00 0.99 0.99
- newkpt(excl. rwwf ) 0.016 1.0 0.018 1.1 -1 -1.00 0.86 0.86
- others (147) 0.064 3.9 0.062 3.7 -1 -1.00 1.02 1.02
-<END_TIMER>
-
- subtotal 1.325 81.0 1.372 81.7 0.97 0.97
- 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 = 1.7
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.421 25.7 0.467 27.8 14586 -1.00 0.90 0.90
- get_dtsets_pspheads 0.160 9.8 0.160 9.5 1 -1.00 1.00 1.00
- nonlop(apply) 0.122 7.5 0.125 7.4 14586 -1.00 0.98 0.98
- timing timab 0.114 7.0 0.114 6.8 10 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.094 5.7 0.100 6.0 -1 -1.00 0.94 0.94
- pspini 0.068 4.1 0.068 4.0 4 -1.00 0.99 0.99
- vtowfk(ssdiag) 0.062 3.8 0.056 3.3 -1 -1.00 1.11 1.11
- projbd 0.057 3.5 0.053 3.2 20916 -1.00 1.07 1.07
- abinit(outvars) 0.048 2.9 0.048 2.9 1 -1.00 1.01 1.01
- ewald 0.039 2.4 0.039 2.3 4 -1.00 1.00 1.00
- abinit(after driver) 0.037 2.3 0.037 2.2 1 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.025 1.5 0.025 1.5 1 -1.00 0.99 0.99
- newkpt(excl. rwwf ) 0.016 1.0 0.018 1.1 -1 -1.00 0.86 0.86
- others (147) 0.064 3.9 0.062 3.7 -1 -1.00 1.02 1.02
-<END_TIMER>
- subtotal 1.325 81.0 1.372 81.7 0.97 0.97
================================================================================
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= 1.7
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Calculation completed.
.Delivered 9 WARNINGs and 29 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.6 wall= 1.7
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