scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v7/Refs/t98.abo

1612 lines
87 KiB
Plaintext
Raw Permalink Blame History

.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 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t98/t98.abi
- output file -> t98.abo
- root for input files -> t98i
- root for output files -> t98o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 6
mpw = 84 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.531 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.079 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 56
- mkqmem = 56 mk1mem = 56 mpw = 84
nfft = 3375 nkpt = 56
================================================================================
P This job should need less than 3.469 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.720 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 108
mpw = 92 nfft = 3375 nkpt = 108
================================================================================
P This job should need less than 2.794 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.518 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 108
- mkqmem = 108 mk1mem = 108 mpw = 92
nfft = 3375 nkpt = 108
================================================================================
P This job should need less than 6.285 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.518 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0438880948E+01 1.0438880948E+01 1.0438880948E+01 Bohr
amu 3.99480000E+01
diemac 3.00000000E+00
dilatmx 1.05000000E+00
ecut 3.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getden1 0
getden2 0
getden3 1
getden4 0
getwfk1 0
getwfk2 1
getwfk3 0
getwfk4 1
iscf1 7
iscf2 7
iscf3 -2
iscf4 7
istwfk1 0 0 0 0 0 3
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0
1 0 0 1 0 0 0 0 0 0
istwfk3 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 5 0 0 0 0 0
0 0 0 0 0 0 8 0 0 0
istwfk4 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 1 0 0 1
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2 3 4
kpt1 -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -1.66666667E-01 3.33333333E-01
-1.66666667E-01 -1.66666667E-01 5.00000000E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 3.33333333E-01
-1.66666667E-01 5.00000000E-01 5.00000000E-01
3.33333333E-01 -3.33333333E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 5.00000000E-01
-1.66666667E-01 -3.33333333E-01 -3.33333333E-01
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 1.66666667E-01
3.33333333E-01 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -1.66666667E-01 5.00000000E-01
-3.33333333E-01 -1.66666667E-01 -3.33333333E-01
-1.66666667E-01 -1.66666667E-01 -1.66666667E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
3.33333333E-01 3.33333333E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 5.00000000E-01
-1.66666667E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 1.66666667E-01
3.33333333E-01 5.00000000E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -3.33333333E-01 1.66666667E-01
0.00000000E+00 -1.66666667E-01 3.33333333E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -3.33333333E-01
kpt3 -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -1.66666667E-01 3.33333333E-01
-1.66666667E-01 -1.66666667E-01 5.00000000E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 3.33333333E-01
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 3.33333333E-01
-1.66666667E-01 5.00000000E-01 5.00000000E-01
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 5.00000000E-01
-1.66666667E-01 -3.33333333E-01 -3.33333333E-01
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 1.66666667E-01
3.33333333E-01 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -1.66666667E-01 5.00000000E-01
-3.33333333E-01 -1.66666667E-01 -3.33333333E-01
-1.66666667E-01 -1.66666667E-01 -1.66666667E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 3.33333333E-01
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 5.00000000E-01
-1.66666667E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 1.66666667E-01
3.33333333E-01 5.00000000E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -1.66666667E-01 3.33333333E-01
-1.66666667E-01 -1.66666667E-01 5.00000000E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 3.33333333E-01
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 3.33333333E-01
-1.66666667E-01 5.00000000E-01 5.00000000E-01
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 5.00000000E-01
-1.66666667E-01 -3.33333333E-01 -3.33333333E-01
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 1.66666667E-01
3.33333333E-01 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -1.66666667E-01 5.00000000E-01
-3.33333333E-01 -1.66666667E-01 -3.33333333E-01
-1.66666667E-01 -1.66666667E-01 -1.66666667E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 3.33333333E-01
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 5.00000000E-01
-1.66666667E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 1.66666667E-01
3.33333333E-01 5.00000000E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 2
kptopt3 3
kptopt4 3
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
kptrlen 3.13166428E+01
P mkmem1 6
P mkmem2 56
P mkmem3 108
P mkmem4 108
P mkqmem1 6
P mkqmem2 56
P mkqmem3 108
P mkqmem4 108
P mk1mem1 6
P mk1mem2 56
P mk1mem3 108
P mk1mem4 108
natom 1
nband1 10
nband2 10
nband3 10
nband4 10
nbdbuf 2
ndtset 4
ngfft 15 15 15
nkpt1 6
nkpt2 56
nkpt3 108
nkpt4 108
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nstep 10
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 1
optdriver3 0
optdriver4 1
prtpot1 0
prtpot2 1
prtpot3 0
prtpot4 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt4 0.00000000E+00 0.00000000E+00 5.00000000E-01
rfphon1 0
rfphon2 1
rfphon3 0
rfphon4 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 225
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 0.5000000
-0.2500000 0.2500000 0.2500000 0.2500000 -0.2500000 0.2500000
0.2500000 -0.2500000 0.2500000 -0.2500000 0.2500000 0.2500000
-0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.5000000
-0.0000000 0.2500000 0.2500000 0.0000000 -0.2500000 0.2500000
0.0000000 -0.2500000 0.2500000 -0.0000000 0.2500000 0.2500000
-0.2500000 0.0000000 0.5000000 0.2500000 0.0000000 0.0000000
0.2500000 0.0000000 0.2500000 -0.2500000 0.0000000 0.2500000
-0.0000000 0.2500000 0.0000000 0.0000000 -0.2500000 0.5000000
0.0000000 -0.2500000 0.5000000 -0.0000000 0.2500000 0.0000000
-0.2500000 0.0000000 0.2500000 0.2500000 0.0000000 0.2500000
0.0000000 0.0000000 0.5000000 -0.0000000 0.0000000 0.0000000
-0.2500000 0.2500000 0.2500000 0.2500000 -0.2500000 0.2500000
0.2500000 -0.2500000 0.2500000 -0.2500000 0.2500000 0.2500000
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
-0.2500000 0.0000000 0.5000000 0.2500000 0.0000000 0.0000000
0.0000000 0.2500000 0.2500000 -0.0000000 -0.2500000 0.2500000
-0.0000000 -0.2500000 0.2500000 0.0000000 0.2500000 0.2500000
0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.5000000
-0.2500000 0.0000000 0.2500000 0.2500000 0.0000000 0.2500000
0.0000000 0.2500000 0.0000000 -0.0000000 -0.2500000 0.5000000
-0.0000000 -0.2500000 0.5000000 0.0000000 0.2500000 0.0000000
0.2500000 0.0000000 0.2500000 -0.2500000 0.0000000 0.2500000
tolvrs1 1.00000000E-18
tolvrs2 1.00000000E-16
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-16
tolwfr1 0.00000000E+00
tolwfr2 0.00000000E+00
tolwfr3 1.00000000E-24
tolwfr4 0.00000000E+00
typat 1
vdw_xc 7
wtk1 0.22222 0.22222 0.22222 0.22222 0.07407 0.03704
wtk2 0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.00926 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.00926 0.01852
0.01852 0.00926 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852
wtk3 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
wtk4 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
outvars : Printing only first 50 k-points.
xangst 6.9050223514E-01 6.9050223514E-01 -3.4649716399E-34
xcart 1.3048601186E+00 1.3048601186E+00 -6.5478474576E-34
xred -3.8630816239E-18 3.8630816239E-18 2.5000000000E-01
znucl 18.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 6, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2194405 5.2194405 G(1)= -0.0957957 0.0957957 0.0957957
R(2)= 5.2194405 0.0000000 5.2194405 G(2)= 0.0957957 -0.0957957 0.0957957
R(3)= 5.2194405 5.2194405 0.0000000 G(3)= 0.0957957 0.0957957 -0.0957957
Unit cell volume ucvol= 2.8438183E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.308 => boxcut(ratio)= 2.32851
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.483292 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/18ar.revpbe
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/18ar.revpbe
- Ar APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 18.00000 8.00000 20100419 znucl, zion, pspdat
6 7 1 1 800 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.018841 amesh (Hamman grid)
pspatm : epsatm= 16.71504544
--- l ekb(1:nproj) -->
0 1.363104
pspatm: atomic psp has been read and splines computed
1.33720364E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 80.963 80.930
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -20.025426022657 -2.003E+01 1.721E-03 4.953E+01
ETOT 2 -20.129057421858 -1.036E-01 5.258E-06 1.910E+00
ETOT 3 -20.130388926188 -1.332E-03 1.088E-04 1.575E-02
ETOT 4 -20.130399838137 -1.091E-05 1.149E-06 2.428E-04
ETOT 5 -20.130399862775 -2.464E-08 2.237E-08 1.117E-05
ETOT 6 -20.130399864313 -1.539E-09 2.101E-09 2.280E-08
ETOT 7 -20.130399864336 -2.217E-11 2.763E-12 1.885E-10
ETOT 8 -20.130399864337 -1.037E-12 2.206E-14 9.656E-13
ETOT 9 -20.130399864337 -1.421E-14 5.909E-17 2.760E-15
ETOT 10 -20.130399864337 -1.421E-13 1.239E-19 3.741E-17
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.42696157E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.42696157E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.42696157E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
potential residual= 3.741E-17 exceeds tolvrs= 1.000E-18
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2194405, 5.2194405, ]
- [ 5.2194405, 0.0000000, 5.2194405, ]
- [ 5.2194405, 5.2194405, 0.0000000, ]
lattice_lengths: [ 7.38140, 7.38140, 7.38140, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8438183E+02
convergence: {deltae: -1.421E-13, res2: 3.741E-17, residm: 1.239E-19, diffor: null, }
etotal : -2.01303999E+01
entropy : 0.00000000E+00
fermie : -2.28409089E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.42696157E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.42696157E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.42696157E-06, ]
pressure_GPa: -7.1404E-02
xred :
- [ -3.8631E-18, 3.8631E-18, 2.5000E-01, Ar]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.34098246
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.409E-21; max= 12.391E-20
reduced coordinates (array xred) for 1 atoms
-0.000000000000 0.000000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.69050223514132 0.69050223514132 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.438880948500 10.438880948500 10.438880948500 bohr
= 5.524017881131 5.524017881131 5.524017881131 angstroms
prteigrs : about to open file t98o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.22841 Average Vxc (hartree)= -0.24696
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 10, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-1.01388 -0.25290 -0.23062 -0.22849 0.14027 0.30208 0.34227 0.40673
0.45205 0.53686
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.12416732403977E+00
hartree : 4.07025893491335E+00
xc : -3.31387260867073E+00
Ewald energy : -1.40547235949390E+01
psp_core : 4.70214162861624E-01
local_psp : -1.43954167155840E+01
non_local_psp : 9.71659332763550E-01
VdWaals_dft_d : -2.68669972132247E-03
total_energy : -2.01303998643367E+01
total_energy_eV : -5.47776037963759E+02
band_energy : -3.46076625765296E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.42696157E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.42696157E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.42696157E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1404E-02 GPa]
- sigma(1 1)= 7.14036626E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.14036626E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.14036626E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 56, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2194405 5.2194405 G(1)= -0.0957957 0.0957957 0.0957957
R(2)= 5.2194405 0.0000000 5.2194405 G(2)= 0.0957957 -0.0957957 0.0957957
R(3)= 5.2194405 5.2194405 0.0000000 G(3)= 0.0957957 0.0957957 -0.0957957
Unit cell volume ucvol= 2.8438183E+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.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.308 => boxcut(ratio)= 2.32851
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.483292 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 20 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 125.82563329345 -2.694E+02 2.390E+00 3.264E+04
ETOT 2 3.9983129038407 -1.218E+02 2.392E-01 1.414E+03
ETOT 3 3.86699483081259E-02 -3.960E+00 4.047E-03 6.983E+00
ETOT 4 3.44464239875890E-02 -4.224E-03 3.043E-05 7.400E-02
ETOT 5 3.43696470689849E-02 -7.678E-05 2.882E-07 9.419E-04
ETOT 6 3.43691845377236E-02 -4.625E-07 5.638E-09 3.433E-06
ETOT 7 3.43692091179548E-02 2.458E-08 1.683E-11 1.262E-08
ETOT 8 3.43692118724732E-02 2.755E-09 4.310E-14 4.393E-11
ETOT 9 3.43692116908016E-02 -1.817E-10 4.081E-16 9.356E-14
ETOT 10 3.43692116380510E-02 -5.275E-11 1.268E-18 3.517E-15
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
potential residual= 3.517E-15 exceeds tolvrs= 1.000E-16
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.353E-21; max= 12.679E-19
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.04105657E+02 eigvalue= 3.19585441E+01 local= -7.43195312E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.36041884E+02 Hartree= 1.90694442E+02 xc= -5.19202835E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.05758301E+01 enl0= 4.12907210E+00 enl1= -5.44146643E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.95232817E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.68046718E+02 fr.nonlo= 2.72204683E+01 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
15 Contribution from van der Waals DFT-D: evdw = 0.00000000E+00
Resulting in :
2DEtotal= 0.3436921164E-01 Ha. Also 2DEtotal= 0.935233810849E+00 eV
(2DErelax= -3.9523281708E+02 Ha. 2DEnonrelax= 3.9526718630E+02 Ha)
( non-var. 2DEtotal : 3.8912154369E-02 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 0.0389121544 0.0000000000
1 1 2 1 0.0194560772 0.0000000000
1 1 3 1 0.0194560772 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
2 1 1 1 0.0194560772 0.0000000000
2 1 2 1 0.0389121544 0.0000000000
2 1 3 1 0.0194560772 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
3 1 1 1 0.0194560772 0.0000000000
3 1 2 1 0.0194560772 0.0000000000
3 1 3 1 0.0389121544 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 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
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 108, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2194405 5.2194405 G(1)= -0.0957957 0.0957957 0.0957957
R(2)= 5.2194405 0.0000000 5.2194405 G(2)= 0.0957957 -0.0957957 0.0957957
R(3)= 5.2194405 5.2194405 0.0000000 G(3)= 0.0957957 0.0957957 -0.0957957
Unit cell volume ucvol= 2.8438183E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 3.308 => boxcut(ratio)= 2.32851
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.483292 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t98o_DS3_EIG
Non-SCF case, kpt 1 ( -0.16667 -0.33333 0.50000), residuals and eigenvalues=
9.99E-25 1.24E-25 7.82E-25 7.87E-26 1.42E-25 8.73E-25 5.79E-25 8.40E-25
1.52E-25 1.18E-17
-1.0113E+00 -2.5506E-01 -2.3203E-01 -2.2902E-01 1.9702E-01 2.9546E-01
2.9575E-01 4.1960E-01 4.7615E-01 5.4248E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
prteigrs : nnsclo,ikpt= 10 35 max resid (excl. the buffer)= 6.22280E-22
prteigrs : nnsclo,ikpt= 10 47 max resid (excl. the buffer)= 1.20243E-22
prteigrs : nnsclo,ikpt= 10 50 max resid (excl. the buffer)= 5.96720E-22
scprqt: WARNING -
nstep= 10 was not enough non-SCF iterations to converge;
maximum residual= 6.223E-22 exceeds tolwfr= 1.000E-24
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2194405, 5.2194405, ]
- [ 5.2194405, 0.0000000, 5.2194405, ]
- [ 5.2194405, 5.2194405, 0.0000000, ]
lattice_lengths: [ 7.38140, 7.38140, 7.38140, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8438183E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 6.223E-22, diffor: 0.000E+00, }
etotal : -2.01303999E+01
entropy : 0.00000000E+00
fermie : -2.28409089E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ -3.8631E-18, 3.8631E-18, 2.5000E-01, Ar]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.34098246
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.915E-25; max= 62.228E-23
reduced coordinates (array xred) for 1 atoms
-0.000000000000 0.000000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.69050223514132 0.69050223514132 -0.00000000000000
length scales= 10.438880948500 10.438880948500 10.438880948500 bohr
= 5.524017881131 5.524017881131 5.524017881131 angstroms
prteigrs : about to open file t98o_DS3_EIG
Eigenvalues (hartree) for nkpt= 108 k points:
kpt# 1, nband= 10, wtk= 0.00926, kpt= -0.1667 -0.3333 0.5000 (reduced coord)
-1.01131 -0.25506 -0.23203 -0.22902 0.19702 0.29546 0.29575 0.41960
0.47615 0.54248
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 108, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename: getwfq from: t98o_DS3_WFQ
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2194405 5.2194405 G(1)= -0.0957957 0.0957957 0.0957957
R(2)= 5.2194405 0.0000000 5.2194405 G(2)= 0.0957957 -0.0957957 0.0957957
R(3)= 5.2194405 5.2194405 0.0000000 G(3)= 0.0957957 0.0957957 -0.0957957
Unit cell volume ucvol= 2.8438183E+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.
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 15 15 15
ecut(hartree)= 3.308 => boxcut(ratio)= 2.15442
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 3 ipert= 1
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 141.27214406721 -2.610E+02 2.180E+00 3.842E+04
ETOT 2 4.1776359664931 -1.371E+02 1.927E-01 1.562E+03
ETOT 3 -0.43793081928121 -4.616E+00 4.160E-03 7.869E+00
ETOT 4 -0.44329185061204 -5.361E-03 1.071E-04 9.519E-02
ETOT 5 -0.44342873339704 -1.369E-04 1.056E-06 5.296E-04
ETOT 6 -0.44342909169930 -3.583E-07 2.807E-08 7.450E-06
ETOT 7 -0.44342910100548 -9.306E-09 4.782E-10 4.952E-07
ETOT 8 -0.44342910174080 -7.354E-10 1.761E-11 1.241E-08
ETOT 9 -0.44342910174296 -2.160E-12 9.566E-13 1.188E-09
ETOT 10 -0.44342910174365 -6.253E-13 5.232E-14 2.765E-11
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
potential residual= 2.765E-11 exceeds tolvrs= 1.000E-16
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.998E-17; max= 52.323E-15
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.07154347E+02 eigvalue= 3.25417489E+01 local= -7.60971553E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.50843210E+02 Hartree= 1.98120508E+02 xc= -5.21771786E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.92338480E+01 enl0= 3.97065512E+00 enl1= -5.46503385E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.02746775E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.68046718E+02 fr.nonlo= 2.72204683E+01 Ewald= 7.03392406E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
15 Contribution from van der Waals DFT-D: evdw = 2.23507147E-03
Resulting in :
2DEtotal= -0.4434291017E+00 Ha. Also 2DEtotal= -0.120663195022E+02 eV
(2DErelax= -4.0274677453E+02 Ha. 2DEnonrelax= 4.0230334543E+02 Ha)
( non-var. 2DEtotal : -4.4342870776E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 1 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 63 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 574.08992811510 8.315E+01 2.547E+00 3.802E+05
ETOT 2 39.085924018181 -5.350E+02 6.760E-01 1.856E+04
ETOT 3 -1.0810336669881 -4.017E+01 2.860E-02 6.964E+02
ETOT 4 -1.6890572380262 -6.080E-01 9.843E-04 6.707E+00
ETOT 5 -1.6963029246120 -7.246E-03 4.282E-05 2.212E-01
ETOT 6 -1.6964484545017 -1.455E-04 1.943E-06 3.580E-03
ETOT 7 -1.6964496038682 -1.149E-06 5.428E-08 7.864E-05
ETOT 8 -1.6964496623939 -5.853E-08 3.168E-10 2.748E-07
ETOT 9 -1.6964496626013 -2.074E-10 1.561E-11 9.433E-10
ETOT 10 -1.6964496625982 3.126E-12 1.150E-13 6.474E-11
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
potential residual= 6.474E-11 exceeds tolvrs= 1.000E-16
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.797E-17; max= 11.495E-14
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.05492766E+02 eigvalue= 3.20991564E+01 local= -7.55460840E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.30472337E+02 Hartree= 2.88077791E+02 xc= -5.28652052E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.15057884E+01 enl0= 3.87495201E+00 enl1= -5.48059923E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.92639166E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.68046718E+02 fr.nonlo= 2.72204683E+01 Ewald= 9.56907164E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
15 Contribution from van der Waals DFT-D: evdw = -1.51868367E-02
Resulting in :
2DEtotal= -0.1696449663E+01 Ha. Also 2DEtotal= -0.461627429681E+02 eV
(2DErelax= -4.9263916554E+02 Ha. 2DEnonrelax= 4.9094271587E+02 Ha)
( non-var. 2DEtotal : -1.6964489859E+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 -0.4275704874 0.0000000000
1 1 2 1 -0.2137852437 0.0000000000
1 1 3 1 -0.2137852437 0.0000000000
2 1 1 1 -0.2137852437 0.0000000000
2 1 2 1 -0.4275704874 0.0000000000
2 1 3 1 -0.2137852437 0.0000000000
3 1 1 1 -0.2137852437 0.0000000000
3 1 2 1 -0.2137852437 0.0000000000
3 1 3 1 -1.6764336409 0.0000041168
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 -0.0193080626 0.0000000378
1 1 2 1 -0.0114605897 0.0000000378
1 1 3 1 0.0114605897 -0.0000000378
2 1 1 1 -0.0114605897 0.0000000378
2 1 2 1 -0.0193080626 0.0000000378
2 1 3 1 0.0114605897 -0.0000000378
3 1 1 1 0.0114605897 -0.0000000378
3 1 2 1 0.0114605897 -0.0000000378
3 1 3 1 -0.0193080626 0.0000000378
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
Phonon energies in Hartree :
-7.615161E-04 -3.282746E-04 -3.282746E-04
Phonon frequencies in cm-1 :
- -1.671335E+02 -7.204796E+01 -7.204796E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0438880948E+01 1.0438880948E+01 1.0438880948E+01 Bohr
amu 3.99480000E+01
diemac 3.00000000E+00
dilatmx 1.05000000E+00
ecut 3.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -2.0130399864E+01
etotal2 3.4369211638E-02
etotal4 -1.6964496626E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 0
getden3 1
getden4 0
getwfk1 0
getwfk2 1
getwfk3 0
getwfk4 1
iscf1 7
iscf2 7
iscf3 -2
iscf4 7
istwfk1 0 0 0 0 0 3
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0
1 0 0 1 0 0 0 0 0 0
istwfk3 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 5 0 0 0 0 0
0 0 0 0 0 0 8 0 0 0
istwfk4 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 1 0 0 1
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2 3 4
kpt1 -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -1.66666667E-01 3.33333333E-01
-1.66666667E-01 -1.66666667E-01 5.00000000E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 3.33333333E-01
-1.66666667E-01 5.00000000E-01 5.00000000E-01
3.33333333E-01 -3.33333333E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 5.00000000E-01
-1.66666667E-01 -3.33333333E-01 -3.33333333E-01
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 1.66666667E-01
3.33333333E-01 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -1.66666667E-01 5.00000000E-01
-3.33333333E-01 -1.66666667E-01 -3.33333333E-01
-1.66666667E-01 -1.66666667E-01 -1.66666667E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 3.33333333E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
3.33333333E-01 3.33333333E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 5.00000000E-01
-1.66666667E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 1.66666667E-01
3.33333333E-01 5.00000000E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -3.33333333E-01 1.66666667E-01
0.00000000E+00 -1.66666667E-01 3.33333333E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 5.00000000E-01
-1.66666667E-01 0.00000000E+00 -3.33333333E-01
kpt3 -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -1.66666667E-01 3.33333333E-01
-1.66666667E-01 -1.66666667E-01 5.00000000E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 3.33333333E-01
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 3.33333333E-01
-1.66666667E-01 5.00000000E-01 5.00000000E-01
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 5.00000000E-01
-1.66666667E-01 -3.33333333E-01 -3.33333333E-01
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 1.66666667E-01
3.33333333E-01 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -1.66666667E-01 5.00000000E-01
-3.33333333E-01 -1.66666667E-01 -3.33333333E-01
-1.66666667E-01 -1.66666667E-01 -1.66666667E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 3.33333333E-01
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 5.00000000E-01
-1.66666667E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 1.66666667E-01
3.33333333E-01 5.00000000E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -1.66666667E-01 3.33333333E-01
-1.66666667E-01 -1.66666667E-01 5.00000000E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-1.66666667E-01 3.33333333E-01 3.33333333E-01
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 3.33333333E-01
-1.66666667E-01 5.00000000E-01 5.00000000E-01
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 1.66666667E-01
5.00000000E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 5.00000000E-01
-1.66666667E-01 -3.33333333E-01 -3.33333333E-01
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 1.66666667E-01
3.33333333E-01 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -1.66666667E-01 5.00000000E-01
-3.33333333E-01 -1.66666667E-01 -3.33333333E-01
-1.66666667E-01 -1.66666667E-01 -1.66666667E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 3.33333333E-01
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 3.33333333E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 1.66666667E-01
5.00000000E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 5.00000000E-01
-1.66666667E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 1.66666667E-01
3.33333333E-01 5.00000000E-01 3.33333333E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 2
kptopt3 3
kptopt4 3
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
kptrlen 3.13166428E+01
P mkmem1 6
P mkmem2 56
P mkmem3 108
P mkmem4 108
P mkqmem1 6
P mkqmem2 56
P mkqmem3 108
P mkqmem4 108
P mk1mem1 6
P mk1mem2 56
P mk1mem3 108
P mk1mem4 108
natom 1
nband1 10
nband2 10
nband3 10
nband4 10
nbdbuf 2
ndtset 4
ngfft 15 15 15
nkpt1 6
nkpt2 56
nkpt3 108
nkpt4 108
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nstep 10
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 1
optdriver3 0
optdriver4 1
prtpot1 0
prtpot2 1
prtpot3 0
prtpot4 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt4 0.00000000E+00 0.00000000E+00 5.00000000E-01
rfphon1 0
rfphon2 1
rfphon3 0
rfphon4 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 225
strten1 2.4269615718E-06 2.4269615718E-06 2.4269615718E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 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 0.5000000
-0.2500000 0.2500000 0.2500000 0.2500000 -0.2500000 0.2500000
0.2500000 -0.2500000 0.2500000 -0.2500000 0.2500000 0.2500000
-0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.5000000
-0.0000000 0.2500000 0.2500000 0.0000000 -0.2500000 0.2500000
0.0000000 -0.2500000 0.2500000 -0.0000000 0.2500000 0.2500000
-0.2500000 0.0000000 0.5000000 0.2500000 0.0000000 0.0000000
0.2500000 0.0000000 0.2500000 -0.2500000 0.0000000 0.2500000
-0.0000000 0.2500000 0.0000000 0.0000000 -0.2500000 0.5000000
0.0000000 -0.2500000 0.5000000 -0.0000000 0.2500000 0.0000000
-0.2500000 0.0000000 0.2500000 0.2500000 0.0000000 0.2500000
0.0000000 0.0000000 0.5000000 -0.0000000 0.0000000 0.0000000
-0.2500000 0.2500000 0.2500000 0.2500000 -0.2500000 0.2500000
0.2500000 -0.2500000 0.2500000 -0.2500000 0.2500000 0.2500000
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
-0.2500000 0.0000000 0.5000000 0.2500000 0.0000000 0.0000000
0.0000000 0.2500000 0.2500000 -0.0000000 -0.2500000 0.2500000
-0.0000000 -0.2500000 0.2500000 0.0000000 0.2500000 0.2500000
0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.5000000
-0.2500000 0.0000000 0.2500000 0.2500000 0.0000000 0.2500000
0.0000000 0.2500000 0.0000000 -0.0000000 -0.2500000 0.5000000
-0.0000000 -0.2500000 0.5000000 0.0000000 0.2500000 0.0000000
0.2500000 0.0000000 0.2500000 -0.2500000 0.0000000 0.2500000
tolvrs1 1.00000000E-18
tolvrs2 1.00000000E-16
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-16
tolwfr1 0.00000000E+00
tolwfr2 0.00000000E+00
tolwfr3 1.00000000E-24
tolwfr4 0.00000000E+00
typat 1
vdw_xc 7
wtk1 0.22222 0.22222 0.22222 0.22222 0.07407 0.03704
wtk2 0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.01852 0.01852
0.00926 0.01852 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852 0.01852 0.01852 0.00926 0.01852
0.01852 0.00926 0.01852 0.01852 0.01852 0.01852
0.01852 0.01852
wtk3 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
wtk4 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
outvars : Printing only first 50 k-points.
xangst 6.9050223514E-01 6.9050223514E-01 -3.4649716399E-34
xcart 1.3048601186E+00 1.3048601186E+00 -6.5478474576E-34
xred -3.8630816239E-18 3.8630816239E-18 2.5000000000E-01
znucl 18.00000
================================================================================
- 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] Interatomic force constants including the DFT-D dispersion contribution
- B. Van Troeye, M. Torrent, and X. Gonze. Phys. Rev. B93, 144304 (2016)
- Comment: in case one of the Van der Waals DFT-D functionals are used with DFPT (dynamical matrices).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#vantroeye2016
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [5] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [6] 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
-
- [7] 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= 7.9 wall= 7.9
================================================================================
Calculation completed.
.Delivered 12 WARNINGs and 18 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.9 wall= 7.9
Reference in New Issue View Git Blame Copy Permalink