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.Version 10.1.6.7 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 27 Sep 2024.
- ( at 11h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/TestBot_MPI4/mpiio_t51_MPI4/t51.abi
- output file -> t51_MPI4.abo
- root for input files -> t51_MPI4i
- root for output files -> t51_MPI4o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 10
mpw = 61 nfft = 2916 nkpt = 10
================================================================================
P This job should need less than 1.732 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.225 Mbytes ; DEN or POT disk file : 0.024 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 18 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 244
nfft = 5832 nkpt = 128
================================================================================
P This job should need less than 6.607 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.721 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 18 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 244
nfft = 5832 nkpt = 128
================================================================================
P This job should need less than 6.607 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.721 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 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
- iomode1 1
- iomode2 0
- iomode3 0
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
densfor_pred1 6
densfor_pred2 2
densfor_pred3 2
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
- fftalg1 401
- fftalg2 512
- fftalg3 512
getwfk1 0
getwfk2 1
getwfk3 1
get1wf1 0
get1wf2 0
get1wf3 -1
jdtset 1 2 3
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 0.00000000E+00
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -1.25000000E-01 0.00000000E+00
3.75000000E-01 -1.25000000E-01 1.25000000E-01
5.00000000E-01 -1.25000000E-01 2.50000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 2.50000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 3.75000000E-01
-1.25000000E-01 5.00000000E-01 5.00000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
5.00000000E-01 -3.75000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 0.00000000E+00
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -1.25000000E-01 0.00000000E+00
3.75000000E-01 -1.25000000E-01 1.25000000E-01
5.00000000E-01 -1.25000000E-01 2.50000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 2.50000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 3.75000000E-01
-1.25000000E-01 5.00000000E-01 5.00000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
5.00000000E-01 -3.75000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.80000000E+01
P mkmem1 10
P mkmem2 32
P mkmem3 32
P mkqmem1 10
P mkqmem2 32
P mkqmem3 32
P mk1mem1 10
P mk1mem2 32
P mk1mem3 32
natom 2
nband1 12
nband2 12
nband3 12
ndtset 3
ngfft 18 18 18
nkpt1 10
nkpt2 128
nkpt3 128
nblock_lobpcg1 6
nblock_lobpcg2 1
nblock_lobpcg3 1
- npband1 2
- npband2 1
- npband3 1
- npfft1 2
- npfft2 1
- npfft3 1
nqpt1 0
nqpt2 1
nqpt3 1
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 1
optdriver3 1
ortalg1 -2
ortalg2 2
ortalg3 2
paral_kgb1 1
paral_kgb2 0
paral_kgb3 0
prtpot1 0
prtpot2 1
prtpot3 1
rfphon1 0
rfphon2 1
rfphon3 1
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 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-10 Hartree
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr_diago 1.00000000E-30
typat 1 1
wfoptalg1 114
wfoptalg2 0
wfoptalg3 0
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.2606011503E-01 9.2606011503E-01 9.2606011503E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7500000000E+00 1.7500000000E+00 1.7500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 61, }
cutoff_energies: {ecut: 15.0, 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: 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 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 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= 18 18 18
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 59.125 59.121
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.993050933126 -1.199E+01 2.730E-05 8.108E+00
ETOT 2 -11.997308751787 -4.258E-03 5.627E-10 3.485E-02
ETOT 3 -11.997321391031 -1.264E-05 5.131E-09 1.241E-03
ETOT 4 -11.997321788045 -3.970E-07 3.630E-10 7.603E-07
ETOT 5 -11.997321788373 -3.278E-10 6.319E-13 1.115E-09
At SCF step 5 max residual= 6.32E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.64220920E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.64220920E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.64220920E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -3.278E-10, res2: 1.115E-09, residm: 6.319E-13, diffor: null, }
etotal : -1.19973218E+01
entropy : 0.00000000E+00
fermie : 3.76178839E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.64220920E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.64220920E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.64220920E-03, ]
pressure_GPa: -1.0716E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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 4.29448403
2 2.00000 4.39773884
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.561E-15; max= 63.192E-14
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 0.92606011503250 0.92606011503250 0.92606011503250
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= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t51_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37618 Average Vxc (hartree)= -0.48352
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.28980 0.22670 0.30567 0.33067 0.59628 0.70717 0.71921 0.81411
1.08275 1.10883 1.30091 1.36202
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 : 7.76133179029489E+00
hartree : 9.95514758345337E-01
xc : -4.22349037222138E+00
Ewald energy : -1.23126812437528E+01
psp_core : 1.72763340807030E-01
local_psp : -5.74472891308206E+00
non_local_psp : 1.35396885123581E+00
total_energy : -1.19973217883732E+01
total_energy_eV : -3.26463728475364E+02
band_energy : 7.27737709087509E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.64220920E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.64220920E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.64220920E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0716E+02 GPa]
- sigma(1 1)= 1.07157476E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.07157476E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.07157476E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 128, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK 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 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 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.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.651997334909 -2.220E+02 1.252E+00 7.692E+03
ETOT 2 5.9617972727758 -9.690E+00 2.844E-02 8.140E+01
ETOT 3 5.8140503011078 -1.477E-01 8.992E-04 7.236E-01
ETOT 4 5.8132394604325 -8.108E-04 1.779E-05 5.211E-03
ETOT 5 5.8132338832931 -5.577E-06 5.383E-07 2.921E-05
ETOT 6 5.8132338651449 -1.815E-08 8.489E-09 2.167E-06
ETOT 7 5.8132338615239 -3.621E-09 3.998E-10 6.541E-07
ETOT 8 5.8132338599116 -1.612E-09 5.972E-12 9.298E-11
ETOT 9 5.8132338599114 -1.705E-13 2.711E-13 9.757E-14
ETOT 10 5.8132338599109 -5.400E-13 3.335E-15 1.769E-16
At SCF step 10, etot is converged :
for the second time, diff in etot= 5.400E-13 < toldfe= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 96.023E-19; max= 33.352E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.62254790E+02 eigvalue= -9.44407783E+00 local= -1.28695688E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.53333366E+02 Hartree= 2.65590740E+01 xc= -9.27849774E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.36540608E+01 enl0= 6.67749245E+01 enl1= -3.10315807E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.31824586E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.66097345E+01 fr.nonlo= 1.63473512E+02 Ewald= 1.91487552E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.21853594E+01 frxc 2 = 1.05911776E+01
Resulting in :
2DEtotal= 0.5813233860E+01 Ha. Also 2DEtotal= 0.158186138030E+03 eV
(2DErelax= -2.3182458629E+02 Ha. 2DEnonrelax= 2.3763782015E+02 Ha)
( non-var. 2DEtotal : 5.8132338592E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 5.8132382373 0.0000000000
1 1 2 1 2.9066191187 0.0000000000
1 1 3 1 2.9066191187 0.0000000000
1 1 1 2 -5.8132164940 -0.0000000000
1 1 2 2 -2.9066082470 0.0000000000
1 1 3 2 -2.9066082470 -0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 2.9066191187 0.0000000000
2 1 2 1 5.8132382373 0.0000000000
2 1 3 1 2.9066191187 0.0000000000
2 1 1 2 -2.9066082470 0.0000000000
2 1 2 2 -5.8132164940 0.0000000000
2 1 3 2 -2.9066082470 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 2.9066191187 0.0000000000
3 1 2 1 2.9066191187 0.0000000000
3 1 3 1 5.8132382373 0.0000000000
3 1 1 2 -2.9066082470 -0.0000000000
3 1 2 2 -2.9066082470 0.0000000000
3 1 3 2 -5.8132164940 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 1 1 -5.8132164940 0.0000000000
1 2 2 1 -2.9066082470 -0.0000000000
1 2 3 1 -2.9066082470 0.0000000000
1 2 1 2 5.8132382373 0.0000000000
1 2 2 2 2.9066191187 0.0000000000
1 2 3 2 2.9066191187 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -2.9066082470 -0.0000000000
2 2 2 1 -5.8132164940 -0.0000000000
2 2 3 1 -2.9066082470 -0.0000000000
2 2 1 2 2.9066191187 0.0000000000
2 2 2 2 5.8132382373 0.0000000000
2 2 3 2 2.9066191187 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -2.9066082470 0.0000000000
3 2 2 1 -2.9066082470 -0.0000000000
3 2 3 1 -5.8132164940 0.0000000000
3 2 1 2 2.9066191187 0.0000000000
3 2 2 2 2.9066191187 0.0000000000
3 2 3 2 5.8132382373 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.2372741426 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2372741426 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.2372741426 0.0000000000
2 1 3 1 0.0000000000 -0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.2372741426 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 -0.0000000000
3 1 3 1 0.2372741426 -0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.2372741426 0.0000000000
1 2 1 1 -0.2372741426 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.2372741426 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.2372741426 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.2372741426 -0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.2372741426 -0.0000000000
3 2 1 2 0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.2372741426 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 4.655545E-03 4.655545E-03
4.655545E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.021774E+03 1.021774E+03
- 1.021774E+03
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 128, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : get1wf/=0, take file _1WF from output of DATASET 2.
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 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 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.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 1
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.8132338599116 -2.318E+02 1.803E-16 1.009E-17
ETOT 2 5.8132338599114 -1.990E-13 2.226E-18 3.648E-18
ETOT 3 5.8132338599115 5.684E-14 1.230E-19 4.932E-19
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.684E-14 < toldfe= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.538E-23; max= 12.302E-20
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.62254790E+02 eigvalue= -9.44407783E+00 local= -1.28695688E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.53333366E+02 Hartree= 2.65590740E+01 xc= -9.27849774E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.36540608E+01 enl0= 6.67749245E+01 enl1= -3.10315807E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.31824586E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.66097345E+01 fr.nonlo= 1.63473512E+02 Ewald= 1.91487552E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.21853594E+01 frxc 2 = 1.05911776E+01
Resulting in :
2DEtotal= 0.5813233860E+01 Ha. Also 2DEtotal= 0.158186138030E+03 eV
(2DErelax= -2.3182458629E+02 Ha. 2DEnonrelax= 2.3763782015E+02 Ha)
( non-var. 2DEtotal : 5.8132338599E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 5.8132382380 0.0000000000
1 1 2 1 2.9066191190 0.0000000000
1 1 3 1 2.9066191190 0.0000000000
1 1 1 2 -5.8132164962 -0.0000000000
1 1 2 2 -2.9066082481 0.0000000000
1 1 3 2 -2.9066082481 -0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 2.9066191190 0.0000000000
2 1 2 1 5.8132382380 0.0000000000
2 1 3 1 2.9066191190 0.0000000000
2 1 1 2 -2.9066082481 0.0000000000
2 1 2 2 -5.8132164962 0.0000000000
2 1 3 2 -2.9066082481 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 2.9066191190 0.0000000000
3 1 2 1 2.9066191190 0.0000000000
3 1 3 1 5.8132382380 0.0000000000
3 1 1 2 -2.9066082481 -0.0000000000
3 1 2 2 -2.9066082481 0.0000000000
3 1 3 2 -5.8132164962 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 1 1 -5.8132164962 0.0000000000
1 2 2 1 -2.9066082481 -0.0000000000
1 2 3 1 -2.9066082481 0.0000000000
1 2 1 2 5.8132382380 0.0000000000
1 2 2 2 2.9066191190 0.0000000000
1 2 3 2 2.9066191190 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -2.9066082481 -0.0000000000
2 2 2 1 -5.8132164962 -0.0000000000
2 2 3 1 -2.9066082481 -0.0000000000
2 2 1 2 2.9066191190 0.0000000000
2 2 2 2 5.8132382380 0.0000000000
2 2 3 2 2.9066191190 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -2.9066082481 0.0000000000
3 2 2 1 -2.9066082481 -0.0000000000
3 2 3 1 -5.8132164962 0.0000000000
3 2 1 2 2.9066191190 0.0000000000
3 2 2 2 2.9066191190 0.0000000000
3 2 3 2 5.8132382380 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.2372741427 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2372741427 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 0.2372741427 0.0000000000
2 1 3 1 0.0000000000 -0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.2372741427 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 -0.0000000000
3 1 3 1 0.2372741427 -0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.2372741427 0.0000000000
1 2 1 1 -0.2372741427 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.2372741427 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 -0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 2 1 -0.2372741427 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.2372741427 -0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -0.2372741427 -0.0000000000
3 2 1 2 0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.2372741427 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 4.655545E-03 4.655545E-03
4.655545E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.021774E+03 1.021774E+03
- 1.021774E+03
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode1 1
- iomode2 0
- iomode3 0
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
densfor_pred1 6
densfor_pred2 2
densfor_pred3 2
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
etotal1 -1.1997321788E+01
etotal2 5.8132338599E+00
etotal3 5.8132338599E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg1 401
- fftalg2 512
- fftalg3 512
getwfk1 0
getwfk2 1
getwfk3 1
get1wf1 0
get1wf2 0
get1wf3 -1
jdtset 1 2 3
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 0.00000000E+00
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -1.25000000E-01 0.00000000E+00
3.75000000E-01 -1.25000000E-01 1.25000000E-01
5.00000000E-01 -1.25000000E-01 2.50000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 2.50000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 3.75000000E-01
-1.25000000E-01 5.00000000E-01 5.00000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
5.00000000E-01 -3.75000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 0.00000000E+00
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -1.25000000E-01 0.00000000E+00
3.75000000E-01 -1.25000000E-01 1.25000000E-01
5.00000000E-01 -1.25000000E-01 2.50000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 2.50000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 3.75000000E-01
-1.25000000E-01 5.00000000E-01 5.00000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
5.00000000E-01 -3.75000000E-01 2.50000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.80000000E+01
P mkmem1 10
P mkmem2 32
P mkmem3 32
P mkqmem1 10
P mkqmem2 32
P mkqmem3 32
P mk1mem1 10
P mk1mem2 32
P mk1mem3 32
natom 2
nband1 12
nband2 12
nband3 12
ndtset 3
ngfft 18 18 18
nkpt1 10
nkpt2 128
nkpt3 128
nblock_lobpcg1 6
nblock_lobpcg2 1
nblock_lobpcg3 1
- npband1 2
- npband2 1
- npband3 1
- npfft1 2
- npfft2 1
- npfft3 1
nqpt1 0
nqpt2 1
nqpt3 1
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 1
optdriver3 1
ortalg1 -2
ortalg2 2
ortalg3 2
paral_kgb1 1
paral_kgb2 0
paral_kgb3 0
prtpot1 0
prtpot2 1
prtpot3 1
rfphon1 0
rfphon2 1
rfphon3 1
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 227
strten1 3.6422092008E-03 3.6422092008E-03 3.6422092008E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-10 Hartree
toldfe3 1.00000000E-10 Hartree
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr_diago 1.00000000E-30
typat 1 1
wfoptalg1 114
wfoptalg2 0
wfoptalg3 0
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.2606011503E-01 9.2606011503E-01 9.2606011503E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7500000000E+00 1.7500000000E+00 1.7500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- 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] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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
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