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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI 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 : Fri 13 Sep 2024.
- ( at 19h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t09-t10/t09.abi
- output file -> t09.abo
- root for input files -> t09i
- root for output files -> t09o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/As.xml
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 = 17 lmnmax = 18
lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 2
mpw = 211 nfft = 5832 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 16.462 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.358 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 = 18
lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 2
mpw = 211 nfft = 5832 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 14.403 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.195 Mbytes ; DEN or POT disk file : 0.358 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 = 18
lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 16
mpw = 211 nfft = 5832 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 16.232 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.547 Mbytes ; DEN or POT disk file : 0.358 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 (RF).
intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6
mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 1 ntypat = 2 occopt = 1
xclevel = 2
- mband = 30 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 211
nfft = 5832 nkpt = 16
================================================================================
P This job should need less than 7.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.547 Mbytes ; DEN or POT disk file : 0.046 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 (RF).
intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6
mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 1 ntypat = 2 occopt = 1
xclevel = 2
- mband = 30 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 211
nfft = 5832 nkpt = 16
================================================================================
P This job should need less than 7.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.547 Mbytes ; DEN or POT disk file : 0.046 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 (RF).
intxc = 0 iscf = -3 lmnmax = 18 lnmax = 6
mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 1 ntypat = 2 occopt = 1
xclevel = 2
- mband = 30 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 211
nfft = 5832 nkpt = 16
================================================================================
P This job should need less than 7.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.547 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
diemac 1.00000000E+01
ecut 6.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 0
getden5 0
getden6 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 3
getwfk5 3
getwfk6 3
iscf1 17
iscf2 -2
iscf3 -2
iscf4 -3
iscf5 -3
iscf6 -3
ixc -101130
jdtset 1 2 3 4 5 6
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 2
kptopt4 2
kptopt5 2
kptopt6 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.12000000E+01
P mkmem1 2
P mkmem2 2
P mkmem3 16
P mkmem4 16
P mkmem5 16
P mkmem6 16
P mkqmem1 2
P mkqmem2 2
P mkqmem3 16
P mkqmem4 16
P mkqmem5 16
P mkqmem6 16
P mk1mem1 2
P mk1mem2 2
P mk1mem3 16
P mk1mem4 16
P mk1mem5 16
P mk1mem6 16
natom 2
nband1 14
nband2 30
nband3 30
nband4 30
nband5 30
nband6 30
nbdbuf 2
ndtset 6
ngfft 18 18 18
ngfftdg 36 36 36
nkpt1 2
nkpt2 2
nkpt3 16
nkpt4 16
nkpt5 16
nkpt6 16
nline1 4
nline2 4
nline3 4
nline4 0
nline5 0
nline6 0
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 1
nqpt5 1
nqpt6 1
nstep1 100
nstep2 100
nstep3 100
nstep4 1
nstep5 1
nstep6 1
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 1
optdriver6 1
pawecutdg 2.40000000E+01 Hartree
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 1
prtpot6 1
prtwf1 1
prtwf2 1
prtwf3 1
prtwf4 3
prtwf5 3
prtwf6 3
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 1 1
rfdir4 1 0 0
rfdir5 0 1 0
rfdir6 0 0 1
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 2
rfelfd5 2
rfelfd6 2
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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
tolwfr1 1.00000000E-12
tolwfr2 1.00000000E-12
tolwfr3 1.00000000E-12
tolwfr4 1.00000000E-08
tolwfr5 1.00000000E-08
tolwfr6 1.00000000E-08
typat 1 2
useylm 1
wtk1 0.75000 0.25000
wtk2 0.75000 0.25000
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 0.06250 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
wtk5 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
wtk6 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
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6500000000E+00 2.6500000000E+00 2.6500000000E+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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
cutoff_energies: {ecut: 6.0, pawecutdg: 24.0, }
electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
Unit cell volume ucvol= 2.9775400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.10359248
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.27105E-03 BB= 0.84024E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.80829011
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1335 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/As.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/As.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/As.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.10391912
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.25579E-03 BB= 0.84411E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.70360438
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1335 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.31747076E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 209.500 209.484
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -191.29622772688 -1.913E+02 2.168E-01 2.305E+01
ETOT 2 -191.41504266088 -1.188E-01 5.334E-05 1.077E+00
ETOT 3 -191.40324055107 1.180E-02 2.790E-04 1.519E-01
ETOT 4 -191.40286539587 3.752E-04 1.265E-05 9.984E-03
ETOT 5 -191.40293678204 -7.139E-05 1.628E-06 2.281E-03
ETOT 6 -191.40298120441 -4.442E-05 8.236E-08 1.441E-04
ETOT 7 -191.40298663886 -5.434E-06 1.303E-08 6.342E-06
ETOT 8 -191.40298664957 -1.071E-08 8.045E-10 2.719E-07
ETOT 9 -191.40298665624 -6.669E-09 3.141E-11 3.456E-08
ETOT 10 -191.40298665637 -1.350E-10 3.641E-12 1.827E-09
ETOT 11 -191.40298665651 -1.342E-10 9.336E-13 7.128E-11
At SCF step 11 max residual= 9.34E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.24199223E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.24199223E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.24199223E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3000000, 5.3000000, ]
- [ 5.3000000, 0.0000000, 5.3000000, ]
- [ 5.3000000, 5.3000000, 0.0000000, ]
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9775400E+02
convergence: {deltae: -1.342E-10, res2: 7.128E-11, residm: 9.336E-13, diffor: null, }
etotal : -1.91402987E+02
entropy : 0.00000000E+00
fermie : 1.34014648E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.24199223E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.24199223E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.24199223E-02, ]
pressure_GPa: -6.5962E+02
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
- [ -4.06437015E-28, 1.01609254E-28, 2.03218507E-28, ]
- [ 4.06437015E-28, -1.01609254E-28, -2.03218507E-28, ]
force_length_stats: {min: 4.65632096E-28, max: 4.65632096E-28, mean: 4.65632096E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.10359 11.21896144
2 2.10392 12.79950924
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 16.386020642607789
Compensation charge over fine fft grid = 16.386022916593909
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43245 40.41398 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
40.41398 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.42302 0.00000 0.00000 2.23139 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 ...
0.00000 0.00000 0.00000 0.42302 0.00000 0.00000 2.23139 0.00000 0.00001 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.42302 0.00000 0.00000 2.23139 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.86875 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.86875 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.86886 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.86875 ...
... only 12 components have been written...
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
0.90920 -3.61305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-3.61305 13.95197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 ...
0.00000 0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 -0.00007 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 -0.00007 0.00000 0.00000 ...
0.00000 0.00000 2.65095 0.00000 0.00000 34.04664 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00139 ...
0.00000 0.00000 0.00000 2.65095 0.00000 0.00000 34.04664 0.00000 -0.00139 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.65095 0.00000 0.00000 34.04664 0.00000 -0.00139 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 -1.37424 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 -1.37424 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37431 0.00000 ...
0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37424 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.43787 0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00082 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00621 ...
0.00000 0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 -0.00621 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 -0.00621 0.00000 0.00000 ...
0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 ...
0.00000 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00297 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00297 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 2.22903 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 2.22903 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.23158 0.00000 ...
0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 2.22903 ...
... only 12 components have been written...
Atom # 2
1.77187 -0.01172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01172 0.00341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00213 ...
0.00000 0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00213 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00213 0.00000 0.00000 ...
0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 ...
0.00000 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 -0.00039 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 -0.00039 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 2.03014 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 2.03014 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.03059 0.00000 ...
0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 2.03014 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.414E-14; max= 93.361E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.0624E-27; max dE/dt= 3.2312E-27; 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 1.40231960276350 1.40231960276350 1.40231960276350
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.6883282E-28 4.0643701E-28 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= 1.3823938E-26 2.0899830E-26 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
= 5.609278411054 5.609278411054 5.609278411054 angstroms
prteigrs : about to open file t09o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.13401 Average Vxc (hartree)= -0.33636
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 14, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-1.25912 -1.25636 -1.25477 -1.25178 -1.24682 -0.55632 -0.55029 -0.54798
-0.54058 -0.53313 -0.24254 -0.07787 0.04119 0.08532
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 : 1.19403904652399E+01
hartree : 5.94173470171065E+01
xc : -4.24330977564660E+00
Ewald energy : -9.99618247882910E+01
psp_core : 4.42469542721763E+00
local_psp : -1.59318280022074E+02
spherical_terms : -3.66200302595131E+00
total_energy : -1.91402984702399E+02
total_energy_eV : -5.20834008868668E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.82333388651397E+01
Ewald energy : -9.99618247882910E+01
psp_core : 4.42469542721763E+00
xc_dc : -5.82270911135856E+01
spherical_terms : -1.94054273167088E+01
total_energy_dc : -1.91402986656507E+02
total_energy_dc_eV : -5.20834014186068E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.24199223E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.24199223E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.24199223E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.5962E+02 GPa]
- sigma(1 1)= 6.59616775E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.59616775E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.59616775E+02 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: 2, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
cutoff_energies: {ecut: 6.0, pawecutdg: 24.0, }
electrons: {nelect: 2.80000000E+01, 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.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
Unit cell volume ucvol= 2.9775400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17791
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t09o_DS1_WFK
================================================================================
prteigrs : about to open file t09o_DS2_EIG
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
5.41E-13 2.70E-13 6.26E-13 8.79E-13 2.95E-13 3.34E-13 3.71E-13 3.44E-13
3.53E-13 4.22E-13 5.49E-13 8.59E-13 6.11E-13 4.25E-13 8.09E-14 4.90E-13
8.58E-14 1.36E-13 5.82E-13 1.97E-13 4.40E-13 1.29E-13 2.73E-13 2.38E-13
2.23E-13 1.78E-13 5.08E-13 2.81E-13 2.94E-13 1.23E-09
-1.2591E+00 -1.2564E+00 -1.2548E+00 -1.2518E+00 -1.2468E+00 -5.5632E-01
-5.5029E-01 -5.4798E-01 -5.4058E-01 -5.3313E-01 -2.4254E-01 -7.7870E-02
4.1189E-02 8.5320E-02 2.3941E-01 3.3175E-01 3.9095E-01 4.1775E-01
5.4478E-01 6.1285E-01 6.2502E-01 6.5033E-01 6.9346E-01 8.2293E-01
8.6472E-01 8.8488E-01 9.3600E-01 9.4209E-01 9.5728E-01 1.0214E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3000000, 5.3000000, ]
- [ 5.3000000, 0.0000000, 5.3000000, ]
- [ 5.3000000, 5.3000000, 0.0000000, ]
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9775400E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.613E-13, diffor: 0.000E+00, }
etotal : -1.91402987E+02
entropy : 0.00000000E+00
fermie : 1.34014648E-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 2.10359 11.21896144
2 2.10392 12.79950924
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 16.386020336826959
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43245 40.41399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
40.41399 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.42302 0.00000 0.00000 2.23140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 ...
0.00000 0.00000 0.00000 0.42302 0.00000 0.00000 2.23140 0.00000 0.00001 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.42302 0.00000 0.00000 2.23140 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.86875 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.86875 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.86886 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.86875 ...
... only 12 components have been written...
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
0.90920 -3.61305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-3.61305 13.95196 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 ...
0.00000 0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 -0.00007 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 -0.00007 0.00000 0.00000 ...
0.00000 0.00000 2.65095 0.00000 0.00000 34.04663 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00139 ...
0.00000 0.00000 0.00000 2.65095 0.00000 0.00000 34.04663 0.00000 -0.00139 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.65095 0.00000 0.00000 34.04663 0.00000 -0.00139 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 -1.37424 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 -1.37424 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37431 0.00000 ...
0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37424 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.43787 0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00082 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00621 ...
0.00000 0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 -0.00621 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 -0.00621 0.00000 0.00000 ...
0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 ...
0.00000 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00297 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00297 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 2.22903 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 2.22903 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.23158 0.00000 ...
0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 2.22903 ...
... only 12 components have been written...
Atom # 2
1.77187 -0.01172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01172 0.00341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00213 ...
0.00000 0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00213 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00213 0.00000 0.00000 ...
0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 ...
0.00000 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 -0.00039 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 -0.00039 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 2.03014 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 2.03014 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.03059 0.00000 ...
0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 2.03014 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.275E-14; max= 96.134E-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 1.40231960276350 1.40231960276350 1.40231960276350
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
= 5.609278411054 5.609278411054 5.609278411054 angstroms
prteigrs : about to open file t09o_DS2_EIG
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 30, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-1.25912 -1.25636 -1.25477 -1.25178 -1.24682 -0.55632 -0.55029 -0.54798
-0.54058 -0.53313 -0.24254 -0.07787 0.04119 0.08532 0.23941 0.33175
0.39095 0.41775 0.54478 0.61285 0.62502 0.65033 0.69346 0.82293
0.86472 0.88488 0.93600 0.94209 0.95728 1.02143
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: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
cutoff_energies: {ecut: 6.0, pawecutdg: 24.0, }
electrons: {nelect: 2.80000000E+01, 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.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
Unit cell volume ucvol= 2.9775400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17791
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t09o_DS2_WFK
================================================================================
prteigrs : about to open file t09o_DS3_EIG
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
5.41E-13 2.70E-13 6.26E-13 8.79E-13 2.95E-13 3.34E-13 3.71E-13 3.44E-13
3.53E-13 4.22E-13 5.49E-13 8.59E-13 6.11E-13 4.25E-13 8.09E-14 4.90E-13
8.58E-14 1.36E-13 5.82E-13 1.97E-13 4.40E-13 1.29E-13 2.73E-13 2.38E-13
2.23E-13 1.78E-13 5.08E-13 2.81E-13 2.94E-13 7.53E-11
-1.2591E+00 -1.2564E+00 -1.2548E+00 -1.2518E+00 -1.2468E+00 -5.5632E-01
-5.5029E-01 -5.4798E-01 -5.4058E-01 -5.3313E-01 -2.4254E-01 -7.7870E-02
4.1189E-02 8.5320E-02 2.3941E-01 3.3175E-01 3.9095E-01 4.1775E-01
5.4478E-01 6.1285E-01 6.2502E-01 6.5033E-01 6.9346E-01 8.2293E-01
8.6472E-01 8.8488E-01 9.3600E-01 9.4209E-01 9.5728E-01 1.0214E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3000000, 5.3000000, ]
- [ 5.3000000, 0.0000000, 5.3000000, ]
- [ 5.3000000, 5.3000000, 0.0000000, ]
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9775400E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.123E-13, diffor: 0.000E+00, }
etotal : -1.91402987E+02
entropy : 0.00000000E+00
fermie : 1.34014648E-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 2.10359 11.21896144
2 2.10392 12.79950924
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 16.386020336826959
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43245 40.41399 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
40.41399 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07574 0.00000 0.00000 0.42302 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.42302 0.00000 0.00000 2.23140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 ...
0.00000 0.00000 0.00000 0.42302 0.00000 0.00000 2.23140 0.00000 0.00001 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.42302 0.00000 0.00000 2.23140 0.00000 0.00001 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.86875 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.86875 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.86886 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.86875 ...
... only 12 components have been written...
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
0.90920 -3.61305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-3.61305 13.95196 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 ...
0.00000 0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 -0.00007 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.19934 0.00000 0.00000 2.65095 0.00000 -0.00007 0.00000 0.00000 ...
0.00000 0.00000 2.65095 0.00000 0.00000 34.04663 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00139 ...
0.00000 0.00000 0.00000 2.65095 0.00000 0.00000 34.04663 0.00000 -0.00139 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.65095 0.00000 0.00000 34.04663 0.00000 -0.00139 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 -1.37424 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 -1.37424 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37431 0.00000 ...
0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 0.00000 0.00000 -1.37424 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.43787 0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00082 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00621 ...
0.00000 0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 -0.00621 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.02395 0.00000 0.00000 -0.01216 0.00000 -0.00621 0.00000 0.00000 ...
0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 ...
0.00000 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00297 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01216 0.00000 0.00000 0.00423 0.00000 0.00297 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 2.22903 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 2.22903 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.23158 0.00000 ...
0.00000 0.00000 -0.00621 0.00000 0.00000 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 2.22903 ...
... only 12 components have been written...
Atom # 2
1.77187 -0.01172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01172 0.00341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00213 ...
0.00000 0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00213 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.44393 0.00000 0.00000 -0.00562 0.00000 0.00213 0.00000 0.00000 ...
0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 ...
0.00000 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 -0.00039 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00562 0.00000 0.00000 0.00019 0.00000 -0.00039 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 2.03014 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 2.03014 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.03059 0.00000 ...
0.00000 0.00000 0.00213 0.00000 0.00000 -0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 2.03014 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.767E-14; max= 91.226E-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 1.40231960276350 1.40231960276350 1.40231960276350
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
= 5.609278411054 5.609278411054 5.609278411054 angstroms
prteigrs : about to open file t09o_DS3_EIG
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 30, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-1.25912 -1.25636 -1.25477 -1.25178 -1.24682 -0.55632 -0.55029 -0.54798
-0.54058 -0.53313 -0.24254 -0.07787 0.04119 0.08532 0.23941 0.33175
0.39095 0.41775 0.54478 0.61285 0.62502 0.65033 0.69346 0.82293
0.86472 0.88488 0.93600 0.94209 0.95728 1.02143
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: 16, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
cutoff_energies: {ecut: 6.0, pawecutdg: 24.0, }
electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
Unit cell volume ucvol= 2.9775400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17791
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -11.575070737270 -1.158E+01 0.000E+00 0.000E+00
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
dfpt_looppert : ek2= 5.9027893890E+01
f-sum rule ratio= 3.7523810423E-01
prteigrs : about to open file t09t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.00753 0.00390 -0.00028 0.00568 -0.00343 0.01343 0.00538 0.00436
0.01076 -0.00431 -0.08071 0.01510 0.13151 0.16367 0.12929 0.38990
-0.27437 -0.56843 -0.12479 -0.09441 -0.28135 -0.54176 -0.16526 0.14785
0.33038 -0.06665 0.16916 1.10998 0.18503 -0.08211
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.35567332E+00 eigvalue= 2.09712556E+00 local= -1.54231268E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.21495150E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 8.56626437E+00 enl0= 5.53673855E-01 enl1= -1.45598016E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.15750707E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 2.27676687E-01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1157507074E+02 Ha. Also 2DEtotal= -0.314973693039E+03 eV
( non-var. 2DEtotal : -1.1575070894E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 16, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
cutoff_energies: {ecut: 6.0, pawecutdg: 24.0, }
electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
Unit cell volume ucvol= 2.9775400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17791
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 2 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -11.575070737040 -1.158E+01 0.000E+00 0.000E+00
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
dfpt_looppert : ek2= 5.9027893890E+01
f-sum rule ratio= 3.7523810422E-01
prteigrs : about to open file t09t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.00898 -0.00825 0.00471 -0.00019 -0.00383 0.01940 -0.01500 0.00724
-0.00245 -0.00754 -0.11925 0.18984 0.19391 -0.04159 -0.02176 -0.44456
-0.09303 0.12375 0.44168 0.67547 -0.35352 -0.01879 -0.53744 -0.73503
-0.95541 0.35374 0.87859 -0.18155 -0.82091 0.07527
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.35567332E+00 eigvalue= 2.09712556E+00 local= -1.54231268E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.21495150E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 8.56626437E+00 enl0= 5.53673855E-01 enl1= -1.45598016E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.15750707E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 2.27676687E-01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1157507074E+02 Ha. Also 2DEtotal= -0.314973693032E+03 eV
( non-var. 2DEtotal : -1.1575070894E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 16, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
cutoff_energies: {ecut: 6.0, pawecutdg: 24.0, }
electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
Unit cell volume ucvol= 2.9775400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17791
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -11.575070736808 -1.158E+01 0.000E+00 0.000E+00
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
dfpt_looppert : ek2= 5.9027893890E+01
f-sum rule ratio= 3.7523810421E-01
prteigrs : about to open file t09t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 30, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.00826 0.00217 -0.00221 -0.00274 0.00363 -0.01641 0.00481 -0.00580
-0.00415 0.00592 0.09998 -0.10247 -0.16271 -0.06104 -0.05376 0.02733
0.18370 0.22234 -0.15845 -0.29053 0.31744 0.28027 0.35135 0.29359
0.31252 -0.14355 -0.52388 -0.46422 0.31794 0.00342
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.35567332E+00 eigvalue= 2.09712556E+00 local= -1.54231268E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.21495150E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 8.56626437E+00 enl0= 5.53673855E-01 enl1= -1.45598016E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.15750707E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 2.27676687E-01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1157507074E+02 Ha. Also 2DEtotal= -0.314973693026E+03 eV
( non-var. 2DEtotal : -1.1575070893E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
diemac 1.00000000E+01
ecut 6.00000000E+00 Hartree
etotal1 -1.9140298666E+02
etotal4 -1.1575070737E+01
etotal5 -1.1575070737E+01
etotal6 -1.1575070737E+01
fcart1 -4.0643701482E-28 1.0160925370E-28 2.0321850741E-28
4.0643701482E-28 -1.0160925370E-28 -2.0321850741E-28
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 0
getden5 0
getden6 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 3
getwfk5 3
getwfk6 3
iscf1 17
iscf2 -2
iscf3 -2
iscf4 -3
iscf5 -3
iscf6 -3
ixc -101130
jdtset 1 2 3 4 5 6
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 2
kptopt4 2
kptopt5 2
kptopt6 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.12000000E+01
P mkmem1 2
P mkmem2 2
P mkmem3 16
P mkmem4 16
P mkmem5 16
P mkmem6 16
P mkqmem1 2
P mkqmem2 2
P mkqmem3 16
P mkqmem4 16
P mkqmem5 16
P mkqmem6 16
P mk1mem1 2
P mk1mem2 2
P mk1mem3 16
P mk1mem4 16
P mk1mem5 16
P mk1mem6 16
natom 2
nband1 14
nband2 30
nband3 30
nband4 30
nband5 30
nband6 30
nbdbuf 2
ndtset 6
ngfft 18 18 18
ngfftdg 36 36 36
nkpt1 2
nkpt2 2
nkpt3 16
nkpt4 16
nkpt5 16
nkpt6 16
nline1 4
nline2 4
nline3 4
nline4 0
nline5 0
nline6 0
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 1
nqpt5 1
nqpt6 1
nstep1 100
nstep2 100
nstep3 100
nstep4 1
nstep5 1
nstep6 1
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 1
optdriver6 1
pawecutdg 2.40000000E+01 Hartree
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 1
prtpot6 1
prtwf1 1
prtwf2 1
prtwf3 1
prtwf4 3
prtwf5 3
prtwf6 3
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 1 1
rfdir4 1 0 0
rfdir5 0 1 0
rfdir6 0 0 1
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 2
rfelfd5 2
rfelfd6 2
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 2.2419922257E-02 2.2419922257E-02 2.2419922257E-02
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
tolwfr1 1.00000000E-12
tolwfr2 1.00000000E-12
tolwfr3 1.00000000E-12
tolwfr4 1.00000000E-08
tolwfr5 1.00000000E-08
tolwfr6 1.00000000E-08
typat 1 2
useylm 1
wtk1 0.75000 0.25000
wtk2 0.75000 0.25000
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 0.06250 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
wtk5 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
wtk6 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
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6500000000E+00 2.6500000000E+00 2.6500000000E+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
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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] Projector augmented-wave formulation of response to strain and electric-field perturbation
- within density functional perturbation theory
- A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)
- Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor
- are computed within the Projector Augmented-Wave (PAW) approach.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019
-
- [2] Projector augmented-wave approach to density-functional perturbation theory.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
- at the density-functional perturbation theory level.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
- Strong suggestion to cite these papers.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
- and https://docs.abinit.org/theory/bibliography/#audouze2008
-
- [3] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [4] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [5] 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
-
- [6] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [7] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [8] 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
-
- [9] 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
-
- Proc. 0 individual time (sec): cpu= 3.8 wall= 3.8
================================================================================
Calculation completed.
.Delivered 36 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.8 wall= 3.8
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