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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t82/t82.abi
- output file -> t82.abo
- root for input files -> t82i
- root for output files -> t82o
DATASET 11 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.350 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 12 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 69 nfft = 1728 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.350 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 21 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21 (RF).
intxc = 0 iscf = -3 lmnmax = 13 lnmax = 5
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.396 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 22 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22 (RF).
intxc = 0 iscf = -3 lmnmax = 13 lnmax = 5
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.396 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 31 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 31 (RF).
intxc = 0 iscf = 7 lmnmax = 13 lnmax = 5
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.689 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 32 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 32 (RF).
intxc = 0 iscf = 7 lmnmax = 13 lnmax = 5
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 1 ntypat = 1 occopt = 1
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 69
nfft = 1728 nkpt = 16
================================================================================
P This job should need less than 1.689 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.086 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0220000000E+01 1.0220000000E+01 1.0220000000E+01 Bohr
amu 2.80855000E+01
ecut 3.00000000E+00 Hartree
enunit 2
- fftalg 512
getddk11 0
getddk12 0
getddk21 0
getddk22 0
getddk31 21
getddk32 21
getwfk11 0
getwfk12 0
getwfk21 11
getwfk22 11
getwfk31 11
getwfk32 11
iscf11 17
iscf12 17
iscf21 -3
iscf22 -3
iscf31 7
iscf32 7
ixc11 2
ixc12 -1009
ixc21 2
ixc22 -1009
ixc31 2
ixc32 -1009
jdtset 11 12 21 22 31 32
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -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
kpt22 -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
kpt31 -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
kpt32 -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
kptopt11 1
kptopt12 1
kptopt21 2
kptopt22 2
kptopt31 2
kptopt32 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.04400000E+01
P mkmem11 2
P mkmem12 2
P mkmem21 16
P mkmem22 16
P mkmem31 16
P mkmem32 16
P mkqmem11 2
P mkqmem12 2
P mkqmem21 16
P mkqmem22 16
P mkqmem31 16
P mkqmem32 16
P mk1mem11 2
P mk1mem12 2
P mk1mem21 16
P mk1mem22 16
P mk1mem31 16
P mk1mem32 16
natom 2
nband11 5
nband12 5
nband21 5
nband22 5
nband31 5
nband32 5
ndtset 6
ngfft 12 12 12
ngfftdg 16 16 16
nkpt11 2
nkpt12 2
nkpt21 16
nkpt22 16
nkpt31 16
nkpt32 16
nqpt11 0
nqpt12 0
nqpt21 1
nqpt22 1
nqpt31 1
nqpt32 1
nstep 5
nsym 48
ntypat 1
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 0.000000
occ31 2.000000 2.000000 2.000000 2.000000 0.000000
occ32 2.000000 2.000000 2.000000 2.000000 0.000000
optdriver11 0
optdriver12 0
optdriver21 1
optdriver22 1
optdriver31 1
optdriver32 1
pawecutdg 6.00000000E+00 Hartree
prtpot11 0
prtpot12 0
prtpot21 1
prtpot22 1
prtpot31 1
prtpot32 1
rfatpol 1 1
rfdir11 1 1 1
rfdir12 1 1 1
rfdir21 1 1 1
rfdir22 1 1 1
rfdir31 1 0 0
rfdir32 1 0 0
rfelfd11 0
rfelfd12 0
rfelfd21 2
rfelfd22 2
rfelfd31 0
rfelfd32 0
rfphon11 0
rfphon12 0
rfphon21 0
rfphon22 0
rfphon31 1
rfphon32 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 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
tolvrs11 1.00000000E-10
tolvrs12 1.00000000E-10
tolvrs21 0.00000000E+00
tolvrs22 0.00000000E+00
tolvrs31 1.00000000E-10
tolvrs32 1.00000000E-10
tolwfr11 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr21 1.00000000E-22
tolwfr22 1.00000000E-22
tolwfr31 0.00000000E+00
tolwfr32 0.00000000E+00
typat 1 1
useylm 1
wtk11 0.75000 0.25000
wtk12 0.75000 0.25000
wtk21 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
wtk22 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
wtk31 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
wtk32 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 6.7602388397E-01 6.7602388397E-01 6.7602388397E-01
4.7321671878E+00 4.7321671878E+00 4.7321671878E+00
xcart 1.2775000000E+00 1.2775000000E+00 1.2775000000E+00
8.9425000000E+00 8.9425000000E+00 8.9425000000E+00
xred 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 8.7500000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: 6.0, }
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: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.00437498
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.68697669E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0041217474279 -8.004E+00 1.395E-02 5.020E-01
ETOT 2 -8.0042136435580 -9.190E-05 1.912E-07 8.402E-02
ETOT 3 -8.0002041763108 4.009E-03 1.836E-05 1.129E-03
ETOT 4 -8.0002508311866 -4.665E-05 3.791E-08 2.384E-04
ETOT 5 -8.0002589556683 -8.124E-06 3.963E-08 1.799E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.61002259E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.61002259E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61002259E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 1.799E-06 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -8.124E-06, res2: 1.799E-06, residm: 3.963E-08, diffor: null, }
etotal : -8.00025896E+00
entropy : 0.00000000E+00
fermie : 1.77529873E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.61002259E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.61002259E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.61002259E-04, ]
pressure_GPa: -4.7368E+00
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ -3.37239323E-27, 9.36027154E-44, 3.37239323E-27, ]
- [ 3.37239323E-27, -9.36027154E-44, -3.37239323E-27, ]
force_length_stats: {min: 4.76928425E-27, max: 4.76928425E-27, mean: 4.76928425E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00437 1.81217245
2 2.00437 1.81217245
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.278350445326702
Compensation charge over fine fft grid = -0.279032293671606
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.46634 -1.46028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.46028 3.55764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 ...
0.00000 0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 -0.00030 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 -0.00030 0.00000 0.00000 ...
0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00080 ...
0.00000 0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 0.00080 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 0.00080 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00080 0.00000 -0.01237 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00080 0.00000 -0.01237 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01238 0.00000 ...
0.00000 0.00000 -0.00030 0.00000 0.00000 0.00080 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01237 ...
... only 12 components have been written...
Atom # 2
0.46634 -1.46028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.46028 3.55764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 ...
0.00000 0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 0.00030 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 0.00030 0.00000 0.00000 ...
0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00080 ...
0.00000 0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 -0.00080 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 -0.00080 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 -0.00080 0.00000 -0.01237 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 -0.00080 0.00000 -0.01237 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01238 0.00000 ...
0.00000 0.00000 0.00030 0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01237 ...
... only 12 components have been written...
Total pseudopotential strength Dij (eV):
Atom # 1
12.68970 -39.73621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-39.73621 96.80826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00813 ...
0.00000 0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 -0.00813 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 -0.00813 0.00000 0.00000 ...
0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 0.00000 0.00000 0.00000 0.00000 0.02172 ...
0.00000 0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 0.02172 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 0.02172 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00813 0.00000 0.00000 0.02172 0.00000 -0.33670 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00813 0.00000 0.00000 0.02172 0.00000 -0.33670 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33692 0.00000 ...
0.00000 0.00000 -0.00813 0.00000 0.00000 0.02172 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33670 ...
... only 12 components have been written...
Atom # 2
12.68970 -39.73621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-39.73621 96.80826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 0.00000 0.00000 0.00000 0.00000 0.00813 ...
0.00000 0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 0.00813 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 0.00813 0.00000 0.00000 ...
0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02172 ...
0.00000 0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 -0.02172 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 -0.02172 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00813 0.00000 0.00000 -0.02172 0.00000 -0.33670 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00813 0.00000 0.00000 -0.02172 0.00000 -0.33670 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33692 0.00000 ...
0.00000 0.00000 0.00813 0.00000 0.00000 -0.02172 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33670 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.33284 -0.05785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.05785 0.00264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13898 ...
0.00000 0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 -0.13898 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 -0.13898 0.00000 0.00000 ...
0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00285 ...
0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 -0.00285 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 -0.00285 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.13898 0.00000 0.00000 -0.00285 0.00000 0.02890 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.13898 0.00000 0.00000 -0.00285 0.00000 0.02890 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00789 0.00000 ...
0.00000 0.00000 -0.13898 0.00000 0.00000 -0.00285 0.00000 0.00000 0.00000 0.00000 0.00000 0.02890 ...
... only 12 components have been written...
Atom # 2
1.33284 -0.05785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.05785 0.00264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 0.00000 0.00000 0.00000 0.00000 0.13898 ...
0.00000 0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 0.13898 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 0.13898 0.00000 0.00000 ...
0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00285 ...
0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 0.00285 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 0.00285 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.13898 0.00000 0.00000 0.00285 0.00000 0.02890 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.13898 0.00000 0.00000 0.00285 0.00000 0.02890 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00789 0.00000 ...
0.00000 0.00000 0.13898 0.00000 0.00000 0.00285 0.00000 0.00000 0.00000 0.00000 0.00000 0.02890 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.937E-09; max= 39.628E-09
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 1.4071E-26; max dE/dt= 1.7233E-26; 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 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.7535475E-27 3.3723932E-27 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= 1.4159310E-25 1.7341542E-25 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t82o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.17753 Average Vxc (hartree)= -0.33987
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.13780 -0.03259 0.07025 0.12108 0.26086
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 4.83083 Average Vxc (eV)= -9.24833
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.74964 -0.88677 1.91171 3.29487 7.09839
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 3.00584610184939E+00
hartree : 5.38543758577804E-01
xc : -2.48373829983472E+00
Ewald energy : -8.43334331763888E+00
psp_core : 2.13102601960423E-01
local_psp : -2.46208068706986E+00
spherical_terms : 1.62025559988949E+00
total_energy : -8.00141424226636E+00
total_energy_eV : -2.17729554369181E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 11, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.32755730294525E-01
Ewald energy : -8.43334331763888E+00
psp_core : 2.13102601960423E-01
xc_dc : 1.29540757801421E-01
spherical_terms : -4.23147280857632E-02
total_energy_dc : -8.00025895566827E+00
total_energy_dc_eV : -2.17698117422092E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.61002259E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.61002259E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61002259E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.7368E+00 GPa]
- sigma(1 1)= 4.73684920E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.73684920E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.73684920E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: 6.0, }
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: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.00437498
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0041217474279 -8.004E+00 1.395E-02 5.020E-01
ETOT 2 -8.0042136435562 -9.190E-05 1.912E-07 8.402E-02
ETOT 3 -8.0002041763112 4.009E-03 1.836E-05 1.129E-03
ETOT 4 -8.0002508311864 -4.665E-05 3.791E-08 2.384E-04
ETOT 5 -8.0002589556681 -8.124E-06 3.963E-08 1.799E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.61002259E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.61002259E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61002259E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 1.799E-06 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1100000, 5.1100000, ]
- [ 5.1100000, 0.0000000, 5.1100000, ]
- [ 5.1100000, 5.1100000, 0.0000000, ]
lattice_lengths: [ 7.22663, 7.22663, 7.22663, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6686566E+02
convergence: {deltae: -8.124E-06, res2: 1.799E-06, residm: 3.963E-08, diffor: null, }
etotal : -8.00025896E+00
entropy : 0.00000000E+00
fermie : 1.77529873E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.61002259E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.61002259E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.61002259E-04, ]
pressure_GPa: -4.7368E+00
xred :
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 8.7500E-01, 8.7500E-01, 8.7500E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.34895729E-26, -3.37239323E-27, 1.34895729E-26, ]
- [ 1.34895729E-26, 3.37239323E-27, -1.34895729E-26, ]
force_length_stats: {min: 1.93729242E-26, max: 1.93729242E-26, mean: 1.93729242E-26, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00437 1.81217245
2 2.00437 1.81217245
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.278350445328715
Compensation charge over fine fft grid = -0.279032293665994
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.46634 -1.46028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.46028 3.55764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 ...
0.00000 0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 -0.00030 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 -0.00030 0.00000 0.00000 ...
0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00080 ...
0.00000 0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 0.00080 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 0.00080 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00080 0.00000 -0.01237 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00080 0.00000 -0.01237 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01238 0.00000 ...
0.00000 0.00000 -0.00030 0.00000 0.00000 0.00080 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01237 ...
... only 12 components have been written...
Atom # 2
0.46634 -1.46028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.46028 3.55764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 ...
0.00000 0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 0.00030 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11588 0.00000 0.00000 -0.36596 0.00000 0.00030 0.00000 0.00000 ...
0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00080 ...
0.00000 0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 -0.00080 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.36596 0.00000 0.00000 1.19649 0.00000 -0.00080 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 -0.00080 0.00000 -0.01237 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 -0.00080 0.00000 -0.01237 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01238 0.00000 ...
0.00000 0.00000 0.00030 0.00000 0.00000 -0.00080 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01237 ...
... only 12 components have been written...
Total pseudopotential strength Dij (eV):
Atom # 1
12.68970 -39.73621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-39.73621 96.80826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00813 ...
0.00000 0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 -0.00813 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 -0.00813 0.00000 0.00000 ...
0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 0.00000 0.00000 0.00000 0.00000 0.02172 ...
0.00000 0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 0.02172 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 0.02172 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00813 0.00000 0.00000 0.02172 0.00000 -0.33670 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00813 0.00000 0.00000 0.02172 0.00000 -0.33670 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33692 0.00000 ...
0.00000 0.00000 -0.00813 0.00000 0.00000 0.02172 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33670 ...
... only 12 components have been written...
Atom # 2
12.68970 -39.73621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-39.73621 96.80826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 0.00000 0.00000 0.00000 0.00000 0.00813 ...
0.00000 0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 0.00813 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 3.15327 0.00000 0.00000 -9.95839 0.00000 0.00813 0.00000 0.00000 ...
0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02172 ...
0.00000 0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 -0.02172 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -9.95839 0.00000 0.00000 32.55824 0.00000 -0.02172 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00813 0.00000 0.00000 -0.02172 0.00000 -0.33670 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00813 0.00000 0.00000 -0.02172 0.00000 -0.33670 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33692 0.00000 ...
0.00000 0.00000 0.00813 0.00000 0.00000 -0.02172 0.00000 0.00000 0.00000 0.00000 0.00000 -0.33670 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.33284 -0.05785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.05785 0.00264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13898 ...
0.00000 0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 -0.13898 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 -0.13898 0.00000 0.00000 ...
0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00285 ...
0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 -0.00285 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 -0.00285 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.13898 0.00000 0.00000 -0.00285 0.00000 0.02890 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.13898 0.00000 0.00000 -0.00285 0.00000 0.02890 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00789 0.00000 ...
0.00000 0.00000 -0.13898 0.00000 0.00000 -0.00285 0.00000 0.00000 0.00000 0.00000 0.00000 0.02890 ...
... only 12 components have been written...
Atom # 2
1.33284 -0.05785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.05785 0.00264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 0.00000 0.00000 0.00000 0.00000 0.13898 ...
0.00000 0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 0.13898 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.11181 0.00000 0.00000 0.02198 0.00000 0.13898 0.00000 0.00000 ...
0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00285 ...
0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 0.00285 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.00046 0.00000 0.00285 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.13898 0.00000 0.00000 0.00285 0.00000 0.02890 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.13898 0.00000 0.00000 0.00285 0.00000 0.02890 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00789 0.00000 ...
0.00000 0.00000 0.13898 0.00000 0.00000 0.00285 0.00000 0.00000 0.00000 0.00000 0.00000 0.02890 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.937E-09; max= 39.628E-09
reduced coordinates (array xred) for 2 atoms
0.125000000000 0.125000000000 0.125000000000
0.875000000000 0.875000000000 0.875000000000
rms dE/dt= 6.4480E-26; max dE/dt= 8.6165E-26; 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 0.67602388397372 0.67602388397372 0.67602388397372
2 4.73216718781608 4.73216718781608 4.73216718781608
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.1184963E-26 1.3489573E-26 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= 5.7515387E-25 6.9366167E-25 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.220000000000 10.220000000000 10.220000000000 bohr
= 5.408191071790 5.408191071790 5.408191071790 angstroms
prteigrs : about to open file t82o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.17753 Average Vxc (hartree)= -0.33987
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.13780 -0.03259 0.07025 0.12108 0.26086
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 4.83083 Average Vxc (eV)= -9.24833
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.74964 -0.88677 1.91171 3.29487 7.09839
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 3.00584610181146E+00
hartree : 5.38543758593247E-01
xc : -2.48373829984087E+00
Ewald energy : -8.43334331763888E+00
psp_core : 2.13102601960423E-01
local_psp : -2.46208068710733E+00
spherical_terms : 1.62025559990725E+00
total_energy : -8.00141424231469E+00
total_energy_eV : -2.17729554370496E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 12, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.32755730378102E-01
Ewald energy : -8.43334331763888E+00
psp_core : 2.13102601960423E-01
xc_dc : 1.29540757787754E-01
spherical_terms : -4.23147281555114E-02
total_energy_dc : -8.00025895566811E+00
total_energy_dc_eV : -2.17698117422088E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.61002259E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.61002259E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61002259E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.7368E+00 GPa]
- sigma(1 1)= 4.73684919E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.73684919E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.73684919E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: 6.0, }
electrons: {nelect: 8.00000000E+00, 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 11.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.00437498
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 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: 21, }
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.763373290702 -1.076E+01 3.565E-03 0.000E+00
ETOT 2 -10.763996293529 -6.230E-04 1.026E-06 0.000E+00
ETOT 3 -10.763996417995 -1.245E-07 4.444E-08 0.000E+00
ETOT 4 -10.763996419272 -1.277E-09 6.545E-11 0.000E+00
ETOT 5 -10.763996419223 4.907E-11 3.143E-12 0.000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 3.143E-12 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.789E-14; max= 31.427E-13
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.3187751775E+00
prteigrs : about to open file t82t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12677 -0.05414 0.23293 0.18100 0.23690
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.44945 -1.47324 6.33847 4.92539 6.44637
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= 1.05035115E+01 eigvalue= -2.21041907E+00 local= -6.56115395E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.39259916E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 7.01368609E+00 enl0= 1.97892374E+00 enl1= 2.43744690E+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= -1.07639964E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.99411273E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1076399642E+02 Ha. Also 2DEtotal= -0.292903238431E+03 eV
( non-var. 2DEtotal : -1.0764213498E+01 Ha)
--------------------------------------------------------------------------------
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: 21, }
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.763373290542 -1.076E+01 3.565E-03 0.000E+00
ETOT 2 -10.763996293370 -6.230E-04 1.026E-06 0.000E+00
ETOT 3 -10.763996417835 -1.245E-07 4.444E-08 0.000E+00
ETOT 4 -10.763996419112 -1.277E-09 6.545E-11 0.000E+00
ETOT 5 -10.763996419063 4.905E-11 3.143E-12 0.000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 3.143E-12 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.789E-14; max= 31.427E-13
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.3187751775E+00
prteigrs : about to open file t82t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.26214 0.35542 0.20985 -0.05004 -0.05096
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-7.13332 9.67143 5.71034 -1.36166 -1.38656
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= 1.05035115E+01 eigvalue= -2.21041907E+00 local= -6.56115395E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.39259916E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 7.01368609E+00 enl0= 1.97892374E+00 enl1= 2.43744690E+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= -1.07639964E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.99411273E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1076399642E+02 Ha. Also 2DEtotal= -0.292903238427E+03 eV
( non-var. 2DEtotal : -1.0764213498E+01 Ha)
--------------------------------------------------------------------------------
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: 21, }
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.763373290382 -1.076E+01 3.565E-03 0.000E+00
ETOT 2 -10.763996293210 -6.230E-04 1.026E-06 0.000E+00
ETOT 3 -10.763996417675 -1.245E-07 4.444E-08 0.000E+00
ETOT 4 -10.763996418952 -1.277E-09 6.545E-11 0.000E+00
ETOT 5 -10.763996418903 4.906E-11 3.143E-12 0.000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 3.143E-12 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.789E-14; max= 31.427E-13
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.3187751775E+00
prteigrs : about to open file t82t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.19445 -0.15064 -0.22139 -0.06548 -0.09297
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
5.29139 -4.09910 -6.02440 -1.78186 -2.52991
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= 1.05035115E+01 eigvalue= -2.21041907E+00 local= -6.56115395E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.39259916E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 7.01368609E+00 enl0= 1.97892374E+00 enl1= 2.43744690E+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= -1.07639964E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.99411273E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1076399642E+02 Ha. Also 2DEtotal= -0.292903238422E+03 eV
( non-var. 2DEtotal : -1.0764213497E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: 6.0, }
electrons: {nelect: 8.00000000E+00, 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 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.00437498
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 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: 22, }
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.763373290860 -1.076E+01 3.565E-03 0.000E+00
ETOT 2 -10.763996293688 -6.230E-04 1.026E-06 0.000E+00
ETOT 3 -10.763996418153 -1.245E-07 4.444E-08 0.000E+00
ETOT 4 -10.763996419430 -1.277E-09 6.545E-11 0.000E+00
ETOT 5 -10.763996419381 4.906E-11 3.143E-12 0.000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 3.143E-12 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.789E-14; max= 31.427E-13
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.3187751776E+00
prteigrs : about to open file t82t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12677 -0.05414 0.23293 0.18100 0.23690
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-3.44945 -1.47324 6.33847 4.92539 6.44637
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= 1.05035115E+01 eigvalue= -2.21041907E+00 local= -6.56115395E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.39259916E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 7.01368609E+00 enl0= 1.97892374E+00 enl1= 2.43744690E+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= -1.07639964E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.99411273E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1076399642E+02 Ha. Also 2DEtotal= -0.292903238435E+03 eV
( non-var. 2DEtotal : -1.0764213498E+01 Ha)
--------------------------------------------------------------------------------
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: 22, }
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.763373290700 -1.076E+01 3.565E-03 0.000E+00
ETOT 2 -10.763996293528 -6.230E-04 1.026E-06 0.000E+00
ETOT 3 -10.763996417993 -1.245E-07 4.444E-08 0.000E+00
ETOT 4 -10.763996419270 -1.277E-09 6.545E-11 0.000E+00
ETOT 5 -10.763996419221 4.908E-11 3.143E-12 0.000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 3.143E-12 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.789E-14; max= 31.427E-13
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.3187751775E+00
prteigrs : about to open file t82t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.26214 0.35542 0.20985 -0.05004 -0.05096
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-7.13332 9.67143 5.71034 -1.36166 -1.38656
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= 1.05035115E+01 eigvalue= -2.21041907E+00 local= -6.56115395E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.39259916E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 7.01368609E+00 enl0= 1.97892374E+00 enl1= 2.43744690E+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= -1.07639964E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.99411273E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1076399642E+02 Ha. Also 2DEtotal= -0.292903238431E+03 eV
( non-var. 2DEtotal : -1.0764213498E+01 Ha)
--------------------------------------------------------------------------------
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: 22, }
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.763373290540 -1.076E+01 3.565E-03 0.000E+00
ETOT 2 -10.763996293368 -6.230E-04 1.026E-06 0.000E+00
ETOT 3 -10.763996417833 -1.245E-07 4.444E-08 0.000E+00
ETOT 4 -10.763996419110 -1.277E-09 6.545E-11 0.000E+00
ETOT 5 -10.763996419061 4.905E-11 3.143E-12 0.000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 3.143E-12 exceeds tolwfr= 1.000E-22
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.789E-14; max= 31.427E-13
dfpt_looppert : ek2= 1.8142585669E+01
f-sum rule ratio= 1.3187751775E+00
prteigrs : about to open file t82t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.19445 -0.15064 -0.22139 -0.06548 -0.09297
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 16 k points:
kpt# 1, nband= 5, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
5.29139 -4.09910 -6.02440 -1.78186 -2.52991
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= 1.05035115E+01 eigvalue= -2.21041907E+00 local= -6.56115395E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.39259916E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 7.01368609E+00 enl0= 1.97892374E+00 enl1= 2.43744690E+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= -1.07639964E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.99411273E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1076399642E+02 Ha. Also 2DEtotal= -0.292903238427E+03 eV
( non-var. 2DEtotal : -1.0764213497E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: 6.0, }
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 11.
mkfilename : getddk/=0, take file _1WF from output of DATASET 21.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.00437498
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-open ddk wf file :t82o_DS21_1WF7
-open ddk wf file :t82o_DS21_1WF8
-open ddk wf file :t82o_DS21_1WF9
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
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 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.086018419509 -2.770E+01 2.412E-02 2.311E+03
ETOT 2 7.8925246014427 -7.193E+00 4.100E-03 2.591E+02
ETOT 3 7.0625873820817 -8.299E-01 1.228E-03 1.615E+00
ETOT 4 7.0590713987836 -3.516E-03 1.968E-05 2.376E-02
ETOT 5 7.0590166798681 -5.472E-05 5.209E-07 8.486E-04
-open ddk wf file :t82o_DS21_1WF7
-open ddk wf file :t82o_DS21_1WF8
-open ddk wf file :t82o_DS21_1WF9
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
potential residual= 8.486E-04 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.889E-09; max= 52.090E-08
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.07800279E+01 eigvalue= -3.39520092E+00 local= -2.27064570E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.87891979E+01 Hartree= 1.36201895E+01 xc= -5.45248528E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.04171864E+00 enl0= 7.07950969E+00 enl1= 1.05342638E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 3.68982518E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.57315707E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 7.47502449E+00 fr.nonlo= 2.22235456E+01 Ewald= 1.31155858E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -4.43820529E-02 frxc 2 = 2.08135766E-02
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.85806773E+00
Resulting in :
2DEtotal= 0.7059016680E+01 Ha. Also 2DEtotal= 0.192085612550E+03 eV
(2DErelax= -3.5731570724E+01 Ha. 2DEnonrelax= 4.2790587404E+01 Ha)
( non-var. 2DEtotal : 7.0646338919E+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 7.0646522956 0.0000000000
1 1 2 1 3.5323261478 0.0000000000
1 1 3 1 3.5323261478 0.0000000000
1 1 1 2 -6.9799356938 0.0000000000
1 1 2 2 -3.4899678469 0.0000000000
1 1 3 2 -3.4899678469 0.0000000000
1 1 1 4 -31.8676667660 0.0000000000
1 1 2 4 0.0000108835 0.0000000000
1 1 3 4 -0.0000108677 0.0000000000
2 1 1 1 3.5323261478 0.0000000000
2 1 2 1 7.0646522956 0.0000000000
2 1 3 1 3.5323261478 0.0000000000
2 1 1 2 -3.4899678469 0.0000000000
2 1 2 2 -6.9799356938 0.0000000000
2 1 3 2 -3.4899678469 0.0000000000
2 1 1 4 -0.0000039481 0.0000000000
2 1 2 4 -31.8676519340 0.0000000000
2 1 3 4 0.0000039707 0.0000000000
3 1 1 1 3.5323261478 0.0000000000
3 1 2 1 3.5323261478 0.0000000000
3 1 3 1 7.0646522956 0.0000000000
3 1 1 2 -3.4899678469 0.0000000000
3 1 2 2 -3.4899678469 0.0000000000
3 1 3 2 -6.9799356938 0.0000000000
3 1 1 4 -0.0000148314 0.0000000000
3 1 2 4 0.0000148312 0.0000000000
3 1 3 4 -31.8676627788 0.0000000000
1 2 1 1 -6.9799356938 -0.0000000000
1 2 2 1 -3.4899678469 -0.0000000000
1 2 3 1 -3.4899678469 -0.0000000000
1 2 1 2 7.0646522956 0.0000000000
1 2 2 2 3.5323261478 0.0000000000
1 2 3 2 3.5323261478 0.0000000000
1 2 1 4 -31.8676667530 0.0000000000
1 2 2 4 0.0000108684 0.0000000000
1 2 3 4 -0.0000108841 0.0000000000
2 2 1 1 -3.4899678469 -0.0000000000
2 2 2 1 -6.9799356938 -0.0000000000
2 2 3 1 -3.4899678469 -0.0000000000
2 2 1 2 3.5323261478 0.0000000000
2 2 2 2 7.0646522956 0.0000000000
2 2 3 2 3.5323261478 0.0000000000
2 2 1 4 -0.0000039704 0.0000000000
2 2 2 4 -31.8676519146 0.0000000000
2 2 3 4 0.0000039478 0.0000000000
3 2 1 1 -3.4899678469 -0.0000000000
3 2 2 1 -3.4899678469 -0.0000000000
3 2 3 1 -6.9799356938 -0.0000000000
3 2 1 2 3.5323261478 0.0000000000
3 2 2 2 3.5323261478 0.0000000000
3 2 3 2 7.0646522956 0.0000000000
3 2 1 4 -0.0000148390 0.0000000000
3 2 2 4 0.0000148391 0.0000000000
3 2 3 4 -31.8676628216 0.0000000000
1 4 1 1 -31.8676667660 0.0000000000
1 4 2 1 -0.0000039481 0.0000000000
1 4 3 1 -0.0000148314 0.0000000000
1 4 1 2 -31.8676667530 0.0000000000
1 4 2 2 -0.0000039704 0.0000000000
1 4 3 2 -0.0000148390 0.0000000000
2 4 1 1 0.0000108835 0.0000000000
2 4 2 1 -31.8676519340 0.0000000000
2 4 3 1 0.0000148312 0.0000000000
2 4 1 2 0.0000108684 0.0000000000
2 4 2 2 -31.8676519146 0.0000000000
2 4 3 2 0.0000148391 0.0000000000
3 4 1 1 -0.0000108677 0.0000000000
3 4 2 1 0.0000039707 0.0000000000
3 4 3 1 -31.8676627788 0.0000000000
3 4 1 2 -0.0000108841 0.0000000000
3 4 2 2 0.0000039478 0.0000000000
3 4 3 2 -31.8676628216 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 0.1336532813 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1336532813 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 0.1336532813 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1336532813 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 0.1336532813 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1336532813 0.0000000000
1 2 1 1 -0.1336532813 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1336532813 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 -0.1336532813 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1336532813 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 -0.1336532813 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1336532813 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -1.0718936981 0.0000000000
2 4 1 1 0.0000000037 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000025 0.0000000000
2 4 2 1 -1.0718984202 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 -0.0000000001 0.0000000000
3 4 3 1 -1.0718949584 0.0000000000
1 4 1 2 -1.0718936986 0.0000000000
2 4 1 2 -0.0000000037 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
1 4 2 2 -0.0000000025 0.0000000000
2 4 2 2 -1.0718984209 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000001 0.0000000000
3 4 3 2 -1.0718949588 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 2.284987E-03 2.284987E-03
2.284987E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.217765E+01 6.217765E+01
- 6.217765E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.014966E+02 5.014966E+02
- 5.014966E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.503449E+01 1.503449E+01
- 1.503449E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 7.215409E+02 7.215409E+02
- 7.215409E+02
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 2, nkpt: 16, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 3.0, pawecutdg: 6.0, }
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 11.
mkfilename : getddk/=0, take file _1WF from output of DATASET 21.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474
R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474
R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474
Unit cell volume ucvol= 2.6686566E+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= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00791
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.00437498
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-open ddk wf file :t82o_DS21_1WF7
-open ddk wf file :t82o_DS21_1WF8
-open ddk wf file :t82o_DS21_1WF9
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
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 10 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.086018418266 -2.770E+01 2.412E-02 2.311E+03
ETOT 2 7.8925245984692 -7.193E+00 4.100E-03 2.591E+02
ETOT 3 7.0625873790405 -8.299E-01 1.228E-03 1.615E+00
ETOT 4 7.0590713957415 -3.516E-03 1.968E-05 2.376E-02
ETOT 5 7.0590166768263 -5.472E-05 5.209E-07 8.486E-04
-open ddk wf file :t82o_DS21_1WF7
-open ddk wf file :t82o_DS21_1WF8
-open ddk wf file :t82o_DS21_1WF9
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
potential residual= 8.486E-04 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.889E-09; max= 52.090E-08
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.07800279E+01 eigvalue= -3.39520092E+00 local= -2.27064570E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.87891979E+01 Hartree= 1.36201895E+01 xc= -5.45248529E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.04171864E+00 enl0= 7.07950969E+00 enl1= 1.05342638E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 3.68982519E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.57315707E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 7.47502449E+00 fr.nonlo= 2.22235456E+01 Ewald= 1.31155858E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -4.43820529E-02 frxc 2 = 2.08135766E-02
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.85806773E+00
Resulting in :
2DEtotal= 0.7059016677E+01 Ha. Also 2DEtotal= 0.192085612467E+03 eV
(2DErelax= -3.5731570728E+01 Ha. 2DEnonrelax= 4.2790587405E+01 Ha)
( non-var. 2DEtotal : 7.0646338888E+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 7.0646522926 0.0000000000
1 1 2 1 3.5323261463 0.0000000000
1 1 3 1 3.5323261463 0.0000000000
1 1 1 2 -6.9799356928 0.0000000000
1 1 2 2 -3.4899678464 0.0000000000
1 1 3 2 -3.4899678464 0.0000000000
1 1 1 4 -31.8676667675 0.0000000000
1 1 2 4 0.0000108835 0.0000000000
1 1 3 4 -0.0000108677 0.0000000000
2 1 1 1 3.5323261463 0.0000000000
2 1 2 1 7.0646522926 0.0000000000
2 1 3 1 3.5323261463 0.0000000000
2 1 1 2 -3.4899678464 0.0000000000
2 1 2 2 -6.9799356928 0.0000000000
2 1 3 2 -3.4899678464 0.0000000000
2 1 1 4 -0.0000039481 0.0000000000
2 1 2 4 -31.8676519354 0.0000000000
2 1 3 4 0.0000039707 0.0000000000
3 1 1 1 3.5323261463 0.0000000000
3 1 2 1 3.5323261463 0.0000000000
3 1 3 1 7.0646522926 0.0000000000
3 1 1 2 -3.4899678464 0.0000000000
3 1 2 2 -3.4899678464 0.0000000000
3 1 3 2 -6.9799356928 0.0000000000
3 1 1 4 -0.0000148314 0.0000000000
3 1 2 4 0.0000148312 0.0000000000
3 1 3 4 -31.8676627802 0.0000000000
1 2 1 1 -6.9799356928 -0.0000000000
1 2 2 1 -3.4899678464 -0.0000000000
1 2 3 1 -3.4899678464 -0.0000000000
1 2 1 2 7.0646522926 0.0000000000
1 2 2 2 3.5323261463 0.0000000000
1 2 3 2 3.5323261463 0.0000000000
1 2 1 4 -31.8676667544 0.0000000000
1 2 2 4 0.0000108684 0.0000000000
1 2 3 4 -0.0000108841 0.0000000000
2 2 1 1 -3.4899678464 -0.0000000000
2 2 2 1 -6.9799356928 -0.0000000000
2 2 3 1 -3.4899678464 -0.0000000000
2 2 1 2 3.5323261463 0.0000000000
2 2 2 2 7.0646522926 0.0000000000
2 2 3 2 3.5323261463 0.0000000000
2 2 1 4 -0.0000039704 0.0000000000
2 2 2 4 -31.8676519161 0.0000000000
2 2 3 4 0.0000039478 0.0000000000
3 2 1 1 -3.4899678464 -0.0000000000
3 2 2 1 -3.4899678464 -0.0000000000
3 2 3 1 -6.9799356928 -0.0000000000
3 2 1 2 3.5323261463 0.0000000000
3 2 2 2 3.5323261463 0.0000000000
3 2 3 2 7.0646522926 0.0000000000
3 2 1 4 -0.0000148390 0.0000000000
3 2 2 4 0.0000148391 0.0000000000
3 2 3 4 -31.8676628231 0.0000000000
1 4 1 1 -31.8676667675 0.0000000000
1 4 2 1 -0.0000039481 0.0000000000
1 4 3 1 -0.0000148314 0.0000000000
1 4 1 2 -31.8676667544 0.0000000000
1 4 2 2 -0.0000039704 0.0000000000
1 4 3 2 -0.0000148390 0.0000000000
2 4 1 1 0.0000108835 0.0000000000
2 4 2 1 -31.8676519354 0.0000000000
2 4 3 1 0.0000148312 0.0000000000
2 4 1 2 0.0000108684 0.0000000000
2 4 2 2 -31.8676519161 0.0000000000
2 4 3 2 0.0000148391 0.0000000000
3 4 1 1 -0.0000108677 0.0000000000
3 4 2 1 0.0000039707 0.0000000000
3 4 3 1 -31.8676627802 0.0000000000
3 4 1 2 -0.0000108841 0.0000000000
3 4 2 2 0.0000039478 0.0000000000
3 4 3 2 -31.8676628231 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 0.1336532813 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.1336532813 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 0.1336532813 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 -0.1336532813 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 0.1336532813 -0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -0.1336532813 0.0000000000
1 2 1 1 -0.1336532813 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.1336532813 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 -0.1336532813 -0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1336532813 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 -0.1336532813 -0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1336532813 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 -1.0718936983 0.0000000000
2 4 1 1 0.0000000037 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000025 0.0000000000
2 4 2 1 -1.0718984204 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
2 4 3 1 -0.0000000001 0.0000000000
3 4 3 1 -1.0718949586 0.0000000000
1 4 1 2 -1.0718936989 0.0000000000
2 4 1 2 -0.0000000037 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
1 4 2 2 -0.0000000025 0.0000000000
2 4 2 2 -1.0718984211 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000001 0.0000000000
3 4 3 2 -1.0718949591 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 2.284987E-03 2.284987E-03
2.284987E-03
Phonon energies in meV :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.217765E+01 6.217765E+01
- 6.217765E+01
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 5.014966E+02 5.014966E+02
- 5.014966E+02
Phonon frequencies in Thz :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.503449E+01 1.503449E+01
- 1.503449E+01
Phonon energies in Kelvin :
- 0.000000E+00 0.000000E+00 0.000000E+00 7.215409E+02 7.215409E+02
- 7.215409E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0220000000E+01 1.0220000000E+01 1.0220000000E+01 Bohr
amu 2.80855000E+01
ecut 3.00000000E+00 Hartree
enunit 2
etotal11 -8.0002589557E+00
etotal12 -8.0002589557E+00
etotal21 -1.0763996419E+01
etotal22 -1.0763996419E+01
etotal31 7.0590166799E+00
etotal32 7.0590166768E+00
fcart11 -3.3723932345E-27 9.3602715425E-44 3.3723932345E-27
3.3723932345E-27 -9.3602715425E-44 -3.3723932345E-27
fcart12 -1.3489572938E-26 -3.3723932345E-27 1.3489572938E-26
1.3489572938E-26 3.3723932345E-27 -1.3489572938E-26
fcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddk11 0
getddk12 0
getddk21 0
getddk22 0
getddk31 21
getddk32 21
getwfk11 0
getwfk12 0
getwfk21 11
getwfk22 11
getwfk31 11
getwfk32 11
iscf11 17
iscf12 17
iscf21 -3
iscf22 -3
iscf31 7
iscf32 7
ixc11 2
ixc12 -1009
ixc21 2
ixc22 -1009
ixc31 2
ixc32 -1009
jdtset 11 12 21 22 31 32
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -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
kpt22 -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
kpt31 -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
kpt32 -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
kptopt11 1
kptopt12 1
kptopt21 2
kptopt22 2
kptopt31 2
kptopt32 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.04400000E+01
P mkmem11 2
P mkmem12 2
P mkmem21 16
P mkmem22 16
P mkmem31 16
P mkmem32 16
P mkqmem11 2
P mkqmem12 2
P mkqmem21 16
P mkqmem22 16
P mkqmem31 16
P mkqmem32 16
P mk1mem11 2
P mk1mem12 2
P mk1mem21 16
P mk1mem22 16
P mk1mem31 16
P mk1mem32 16
natom 2
nband11 5
nband12 5
nband21 5
nband22 5
nband31 5
nband32 5
ndtset 6
ngfft 12 12 12
ngfftdg 16 16 16
nkpt11 2
nkpt12 2
nkpt21 16
nkpt22 16
nkpt31 16
nkpt32 16
nqpt11 0
nqpt12 0
nqpt21 1
nqpt22 1
nqpt31 1
nqpt32 1
nstep 5
nsym 48
ntypat 1
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 0.000000
occ31 2.000000 2.000000 2.000000 2.000000 0.000000
occ32 2.000000 2.000000 2.000000 2.000000 0.000000
optdriver11 0
optdriver12 0
optdriver21 1
optdriver22 1
optdriver31 1
optdriver32 1
pawecutdg 6.00000000E+00 Hartree
prtpot11 0
prtpot12 0
prtpot21 1
prtpot22 1
prtpot31 1
prtpot32 1
rfatpol 1 1
rfdir11 1 1 1
rfdir12 1 1 1
rfdir21 1 1 1
rfdir22 1 1 1
rfdir31 1 0 0
rfdir32 1 0 0
rfelfd11 0
rfelfd12 0
rfelfd21 2
rfelfd22 2
rfelfd31 0
rfelfd32 0
rfphon11 0
rfphon12 0
rfphon21 0
rfphon22 0
rfphon31 1
rfphon32 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
strten11 1.6100225879E-04 1.6100225879E-04 1.6100225879E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 1.6100225855E-04 1.6100225855E-04 1.6100225855E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 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 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
tolvrs11 1.00000000E-10
tolvrs12 1.00000000E-10
tolvrs21 0.00000000E+00
tolvrs22 0.00000000E+00
tolvrs31 1.00000000E-10
tolvrs32 1.00000000E-10
tolwfr11 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr21 1.00000000E-22
tolwfr22 1.00000000E-22
tolwfr31 0.00000000E+00
tolwfr32 0.00000000E+00
typat 1 1
useylm 1
wtk11 0.75000 0.25000
wtk12 0.75000 0.25000
wtk21 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
wtk22 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
wtk31 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
wtk32 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 6.7602388397E-01 6.7602388397E-01 6.7602388397E-01
4.7321671878E+00 4.7321671878E+00 4.7321671878E+00
xcart 1.2775000000E+00 1.2775000000E+00 1.2775000000E+00
8.9425000000E+00 8.9425000000E+00 8.9425000000E+00
xred 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 8.7500000000E-01
znucl 14.00000
================================================================================
- 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= 5.2 wall= 7.9
================================================================================
Calculation completed.
.Delivered 16 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.2 wall= 7.9
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