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.Version 10.2.4.2 of ABINIT, released Nov 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 : Tue 19 Nov 2024.
- ( at 18h46 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/TestBot_MPI1/v9_t57-t58-t59-t60-t61/t57.abi
- output file -> t57.abo
- root for input files -> t57i
- root for output files -> t57o
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 = 1
lnmax = 1 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 1131 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 8.351 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.383 Mbytes ; DEN or POT disk file : 0.152 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.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 28 mffmem = 1 mkmem = 8
mpw = 1131 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 8.474 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.868 Mbytes ; DEN or POT disk file : 0.152 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 (RF).
intxc = 0 iscf = -3 lmnmax = 1 lnmax = 1
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 1158
nfft = 19683 nkpt = 64
================================================================================
P This job should need less than 40.575 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 11.311 Mbytes ; DEN or POT disk file : 0.152 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 = 1 lnmax = 1
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 1158
nfft = 19683 nkpt = 64
================================================================================
P This job should need less than 40.725 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 11.311 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 1158
nfft = 19683 nkpt = 64
================================================================================
P This job should need less than 41.776 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 11.311 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 27 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 1158
nfft = 19683 nkpt = 64
================================================================================
P This job should need less than 41.776 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 11.311 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 7 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 1131 nfft = 19683 nkpt = 8
================================================================================
P This job should need less than 8.351 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.383 Mbytes ; DEN or POT disk file : 0.152 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
boxcutmin 1.70000000E+00
ecut 3.50000000E+01 Hartree
einterp1 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp4 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp5 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp6 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp7 1.00000000E+00 5.00000000E+00 0.00000000E+00
0.00000000E+00
- fftalg 512
getddk1 0
getddk2 0
getddk3 0
getddk4 3
getddk5 0
getddk6 0
getddk7 0
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 0
getwfk1 0
getwfk2 0
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
iscf1 7
iscf2 -2
iscf3 -3
iscf4 7
iscf5 7
iscf6 7
iscf7 7
istwfk1 2 0 3 0 0 0 7 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk4 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk5 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk6 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk7 2 0 3 0 0 0 7 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 1
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 1
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.17873965E+01
P mkmem1 8
P mkmem2 8
P mkmem3 64
P mkmem4 64
P mkmem5 64
P mkmem6 64
P mkmem7 8
P mkqmem1 8
P mkqmem2 8
P mkqmem3 64
P mkqmem4 64
P mkqmem5 64
P mkqmem6 64
P mkqmem7 8
P mk1mem1 8
P mk1mem2 8
P mk1mem3 64
P mk1mem4 64
P mk1mem5 64
P mk1mem6 64
P mk1mem7 8
natom 2
nband1 10
nband2 28
nband3 10
nband4 10
nband5 10
nband6 10
nband7 10
nbdbuf1 4
nbdbuf2 8
nbdbuf3 4
nbdbuf4 4
nbdbuf5 4
nbdbuf6 4
nbdbuf7 4
ndtset 7
ngfft 27 27 27
nkpt1 8
nkpt2 8
nkpt3 64
nkpt4 64
nkpt5 64
nkpt6 64
nkpt7 8
nqpt1 0
nqpt2 0
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 0
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 1
optdriver7 8
prtphdos 0
prtpot1 1
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 1
prtpot7 0
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 0.00000000E+00
qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 0
rfelfd3 2
rfelfd4 3
rfelfd5 0
rfelfd6 0
rfelfd7 0
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 1
rfphon6 1
rfphon7 0
rprim 0.0000000000E+00 3.8515039575E+00 3.8515039575E+00
3.8515039575E+00 0.0000000000E+00 3.8515039575E+00
3.8515039575E+00 3.8515039575E+00 0.0000000000E+00
sigma_erange1 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange2 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange3 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange4 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange5 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange6 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange7 7.34986508E-03 7.34986508E-03 Hartree
sigma_ngkpt1 0 0 0
sigma_ngkpt2 0 0 0
sigma_ngkpt3 0 0 0
sigma_ngkpt4 0 0 0
sigma_ngkpt5 0 0 0
sigma_ngkpt6 0 0 0
sigma_ngkpt7 8 8 8
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
timopt -1
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-12
tolvrs5 1.00000000E-12
tolvrs6 1.00000000E-12
tolvrs7 1.00000000E-12
tolwfr1 1.00000000E-20
tolwfr2 1.00000000E-16
tolwfr3 1.00000000E-16
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
typat 1 2
wfk_task1 0
wfk_task2 0
wfk_task3 0
wfk_task4 0
wfk_task5 0
wfk_task6 0
wfk_task7 8
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk7 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0381281131E+00 2.0381281131E+00 2.0381281131E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8515039575E+00 3.8515039575E+00 3.8515039575E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1131, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+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= 27 27 27
ecut(hartree)= 35.000 => boxcut(ratio)= 1.79502
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/03-Li.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/09-F.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/09-F.psp
- Troullier-Martins psp for element F Thu Oct 27 17:30:08 EDT 1994
- 9.00000 7.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.771 17.439 1 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 24.372 32.350 0 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.49406148701180 6.36128955091623 0.66947621353748 rchrg,fchrg,qchrg
pspatm : epsatm= 1.80528525
--- l ekb(1:nproj) -->
0 6.310228
pspatm: atomic psp has been read and splines computed
2.47252491E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1129.016 1128.983
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -24.365379285075 -2.437E+01 2.764E-02 1.585E+03
ETOT 2 -24.486490684702 -1.211E-01 9.008E-05 1.445E+03
ETOT 3 -25.192339339346 -7.058E-01 2.504E-02 1.954E+01
ETOT 4 -25.202173215099 -9.834E-03 1.840E-04 1.288E+00
ETOT 5 -25.202602011486 -4.288E-04 1.878E-05 5.013E-02
ETOT 6 -25.202628368288 -2.636E-05 8.848E-07 7.717E-04
ETOT 7 -25.202628663823 -2.955E-07 1.161E-08 3.086E-05
ETOT 8 -25.202628678275 -1.445E-08 9.129E-10 4.431E-07
ETOT 9 -25.202628678401 -1.258E-10 5.029E-12 3.443E-08
ETOT 10 -25.202628678418 -1.685E-11 8.573E-13 5.076E-11
ETOT 11 -25.202628678418 -4.299E-13 1.498E-14 1.381E-12
ETOT 12 -25.202628678418 3.162E-13 1.300E-13 1.233E-17
ETOT 13 -25.202628678419 -1.311E-12 5.426E-14 2.272E-19
ETOT 14 -25.202628678419 2.949E-13 5.188E-14 9.655E-21
ETOT 15 -25.202628678419 1.776E-13 5.570E-15 5.955E-22
ETOT 16 -25.202628678419 1.030E-13 3.278E-15 7.831E-24
ETOT 17 -25.202628678419 3.197E-14 3.051E-16 9.207E-26
ETOT 18 -25.202628678419 -4.263E-14 1.743E-16 3.225E-27
ETOT 19 -25.202628678419 7.105E-15 1.603E-17 3.799E-27
ETOT 20 -25.202628678419 0.000E+00 9.179E-18 2.611E-27
ETOT 21 -25.202628678419 0.000E+00 8.398E-19 3.056E-27
ETOT 22 -25.202628678419 0.000E+00 4.821E-19 2.190E-27
ETOT 23 -25.202628678419 0.000E+00 4.395E-20 1.847E-27
ETOT 24 -25.202628678419 -1.421E-14 2.528E-20 1.429E-26
ETOT 25 -25.202628678419 7.105E-15 9.695E-21 1.520E-27
At SCF step 25 max residual= 9.70E-21 < tolwfr= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.81619451E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.81619451E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.81619451E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8515040, 3.8515040, ]
- [ 3.8515040, 0.0000000, 3.8515040, ]
- [ 3.8515040, 3.8515040, 0.0000000, ]
lattice_lengths: [ 5.44685, 5.44685, 5.44685, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1426706E+02
convergence: {deltae: 7.105E-15, res2: 1.520E-27, residm: 9.695E-21, diffor: null, }
etotal : -2.52026287E+01
entropy : 0.00000000E+00
fermie : -7.09476690E-03
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.81619451E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.81619451E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.81619451E-04, ]
pressure_GPa: -1.1228E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.32309123
2 2.00000 7.03516123
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.545E-22; max= 96.952E-22
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.03812811310319 2.03812811310319 2.03812811310319
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t57o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.00709 Average Vxc (hartree)= -0.36371
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.72526 -0.00709 -0.00709 -0.00709 0.30658 0.84023 0.84023 0.84023
0.86228 0.86228
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.69382404212939E+01
hartree : 8.33193609042005E+00
xc : -5.78120118019884E+00
Ewald energy : -1.58703825045696E+01
psp_core : 2.16381254418033E-03
local_psp : -3.17174028955683E+01
non_local_psp : 2.89401757766001E+00
total_energy : -2.52026286784187E+01
total_energy_eV : -6.85798403249495E+02
band_energy : -1.70876900892377E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.81619451E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.81619451E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.81619451E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1228E+01 GPa]
- sigma(1 1)= 1.12276300E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.12276300E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.12276300E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 28, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1131, }
cutoff_energies: {ecut: 35.0, 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:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+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= 27 27 27
ecut(hartree)= 35.000 => boxcut(ratio)= 1.79502
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t57o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.74E-17 1.81E-17 3.00E-17 3.78E-17 8.11E-17 9.79E-17 4.91E-17 5.43E-17
3.33E-17 4.28E-17 9.53E-17 5.80E-17 6.99E-17 6.08E-18 4.56E-17 5.93E-17
7.22E-17 8.28E-17 6.99E-17 5.40E-17 2.74E-16 4.03E-17 5.68E-12 9.36E-12
1.12E-11 2.88E-11 6.55E-11 4.96E-17
-7.2526E-01 -7.0948E-03 -7.0948E-03 -7.0948E-03 3.0658E-01 8.4023E-01
8.4023E-01 8.4023E-01 8.6228E-01 8.6228E-01 8.6228E-01 9.6573E-01
1.1212E+00 1.1212E+00 1.4493E+00 1.6321E+00 1.6321E+00 1.6321E+00
2.2287E+00 2.3119E+00 2.3119E+00 2.3119E+00 2.4503E+00 2.4503E+00
2.4838E+00 2.4838E+00 2.4838E+00 2.6082E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8515040, 3.8515040, ]
- [ 3.8515040, 0.0000000, 3.8515040, ]
- [ 3.8515040, 3.8515040, 0.0000000, ]
lattice_lengths: [ 5.44685, 5.44685, 5.44685, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1426706E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.917E-17, diffor: 0.000E+00, }
etotal : -2.52026287E+01
entropy : 0.00000000E+00
fermie : -7.09476690E-03
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
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 0.32309123
2 2.00000 7.03516123
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.694E-18; max= 99.165E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.03812811310319 2.03812811310319 2.03812811310319
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t57o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 28, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.72526 -0.00709 -0.00709 -0.00709 0.30658 0.84023 0.84023 0.84023
0.86228 0.86228 0.86228 0.96573 1.12119 1.12119 1.44932 1.63214
1.63214 1.63214 2.22874 2.31193 2.31193 2.31193 2.45032 2.45032
2.48383 2.48383 2.48383 2.60823
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1158, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
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 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+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= 27 27 27
ecut(hartree)= 35.000 => boxcut(ratio)= 1.79502
--------------------------------------------------------------------------------
==> 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: 3, }
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -15.939555583433 -1.594E+01 2.413E+00 0.000E+00
ETOT 2 -15.941232507019 -1.677E-03 1.206E-02 0.000E+00
ETOT 3 -15.941232875442 -3.684E-07 8.942E-03 0.000E+00
ETOT 4 -15.941232875588 -1.467E-10 4.292E-04 0.000E+00
ETOT 5 -15.941232875589 -9.415E-14 1.144E-04 0.000E+00
ETOT 6 -15.941232875589 -3.553E-15 7.149E-06 0.000E+00
ETOT 7 -15.941232875589 0.000E+00 1.189E-06 0.000E+00
ETOT 8 -15.941232875589 0.000E+00 1.372E-07 0.000E+00
ETOT 9 -15.941232875589 0.000E+00 1.702E-08 0.000E+00
ETOT 10 -15.941232875589 0.000E+00 2.650E-09 0.000E+00
ETOT 11 -15.941232875589 0.000E+00 3.690E-10 0.000E+00
ETOT 12 -15.941232875589 0.000E+00 5.732E-11 0.000E+00
ETOT 13 -15.941232875589 7.105E-15 8.509E-12 0.000E+00
ETOT 14 -15.941232875589 0.000E+00 1.325E-12 0.000E+00
ETOT 15 -15.941232875589 0.000E+00 1.977E-13 0.000E+00
ETOT 16 -15.941232875589 0.000E+00 3.092E-14 0.000E+00
ETOT 17 -15.941232875589 -7.105E-15 4.610E-15 0.000E+00
ETOT 18 -15.941232875589 5.329E-15 7.234E-16 0.000E+00
ETOT 19 -15.941232875589 -5.329E-15 9.823E-17 0.000E+00
At SCF step 19 max residual= 9.82E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.771E-18; max= 98.229E-18
dfpt_looppert : ek2= 3.1935982812E+01
f-sum rule ratio= 9.9947855721E-01
prteigrs : about to open file t57t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.52204456E+01 eigvalue= 3.84449082E-01 local= -6.38669760E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19193300E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.33748120E+00 enl0= 3.85554569E-01 enl1= 3.68642704E-02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.59412329E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1594123288E+02 Ha. Also 2DEtotal= -0.433783006979E+03 eV
( non-var. 2DEtotal : -1.5941232877E+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: 3, }
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -15.939517877986 -1.594E+01 7.615E-02 0.000E+00
ETOT 2 -15.941232355248 -1.714E-03 1.278E-02 0.000E+00
ETOT 3 -15.941232748260 -3.930E-07 3.244E-06 0.000E+00
ETOT 4 -15.941232748421 -1.607E-10 2.938E-07 0.000E+00
ETOT 5 -15.941232748421 -8.882E-14 1.058E-10 0.000E+00
ETOT 6 -15.941232748421 -5.329E-15 1.816E-11 0.000E+00
ETOT 7 -15.941232748421 7.105E-15 7.873E-15 0.000E+00
ETOT 8 -15.941232748421 3.553E-15 1.304E-15 0.000E+00
ETOT 9 -15.941232748421 -1.066E-14 9.823E-17 0.000E+00
At SCF step 9 max residual= 9.82E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.517E-18; max= 98.229E-18
dfpt_looppert : ek2= 3.1935982812E+01
f-sum rule ratio= 9.9947854932E-01
prteigrs : about to open file t57t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.52906931E+01 eigvalue= 3.85942024E-01 local= -6.41119853E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19193298E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.29024163E+00 enl0= 3.85554570E-01 enl1= 3.68642730E-02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.59412327E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1594123275E+02 Ha. Also 2DEtotal= -0.433783003519E+03 eV
( non-var. 2DEtotal : -1.5941232750E+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: 3, }
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -15.939544836414 -1.594E+01 1.051E+00 0.000E+00
ETOT 2 -15.941232455086 -1.688E-03 2.325E-02 0.000E+00
ETOT 3 -15.941232832538 -3.775E-07 1.358E-02 0.000E+00
ETOT 4 -15.941232832688 -1.506E-10 5.621E-04 0.000E+00
ETOT 5 -15.941232832688 -8.882E-14 3.786E-04 0.000E+00
ETOT 6 -15.941232832688 1.776E-15 1.781E-05 0.000E+00
ETOT 7 -15.941232832688 -7.105E-15 1.031E-05 0.000E+00
ETOT 8 -15.941232832688 -1.776E-15 5.107E-07 0.000E+00
ETOT 9 -15.941232832688 0.000E+00 2.766E-07 0.000E+00
ETOT 10 -15.941232832688 3.553E-15 1.387E-08 0.000E+00
ETOT 11 -15.941232832688 0.000E+00 7.299E-09 0.000E+00
ETOT 12 -15.941232832688 -3.553E-15 3.604E-10 0.000E+00
ETOT 13 -15.941232832688 5.329E-15 1.900E-10 0.000E+00
ETOT 14 -15.941232832688 -3.553E-15 9.146E-12 0.000E+00
ETOT 15 -15.941232832688 1.776E-15 4.904E-12 0.000E+00
ETOT 16 -15.941232832688 -1.776E-15 2.299E-13 0.000E+00
ETOT 17 -15.941232832688 0.000E+00 1.257E-13 0.000E+00
ETOT 18 -15.941232832688 3.553E-15 5.761E-15 0.000E+00
ETOT 19 -15.941232832688 -1.776E-15 3.201E-15 0.000E+00
ETOT 20 -15.941232832688 -1.776E-15 1.443E-16 0.000E+00
ETOT 21 -15.941232832688 3.553E-15 9.823E-17 0.000E+00
At SCF step 21 max residual= 9.82E-17 < tolwfr= 1.00E-16 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.112E-18; max= 98.229E-18
dfpt_looppert : ek2= 3.1935982812E+01
f-sum rule ratio= 9.9947855460E-01
prteigrs : about to open file t57t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.52158169E+01 eigvalue= 3.84422846E-01 local= -6.38525757E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19193299E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.34069605E+00 enl0= 3.85554570E-01 enl1= 3.68642729E-02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.59412328E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1594123283E+02 Ha. Also 2DEtotal= -0.433783005812E+03 eV
( non-var. 2DEtotal : -1.5941232834E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.6703705367 0.0000000000
1 2 0.3351852699 0.0000000000
1 3 0.3351852668 0.0000000000
2 1 0.3351852699 0.0000000000
2 2 0.6703705414 0.0000000000
2 3 0.3351852715 0.0000000000
3 1 0.3351852668 0.0000000000
3 2 0.3351852715 0.0000000000
3 3 0.6703705383 0.0000000000
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1158, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+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= 27 27 27
ecut(hartree)= 35.000 => boxcut(ratio)= 1.79502
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 1 ipert= 2
3) idir= 1 ipert= 4
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 4 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 26 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.80947585807667 -2.216E+00 4.139E+00 1.984E+01
ETOT 2 0.80233945249602 -7.136E-03 2.328E-02 2.799E-01
ETOT 3 0.80208078271726 -2.587E-04 3.672E-02 3.606E-02
ETOT 4 0.80206171135409 -1.907E-05 3.593E-04 3.736E-04
ETOT 5 0.80206161306913 -9.828E-08 4.854E-04 1.753E-06
ETOT 6 0.80206161239397 -6.752E-10 3.785E-06 6.999E-08
ETOT 7 0.80206161238535 -8.613E-12 5.091E-06 4.650E-08
ETOT 8 0.80206161234032 -4.503E-11 3.786E-08 1.670E-11
ETOT 9 0.80206161234031 -6.661E-15 5.114E-08 9.271E-15
At SCF step 9 vres2 = 9.27E-15 < tolvrs= 1.00E-12 =>converged.
-open ddk wf file :t57o_DS3_1WF7
-open ddk wf file :t57o_DS3_1WF8
-open ddk wf file :t57o_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.782E-11; max= 51.141E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.80157426E+00 eigvalue= 7.42948643E-02 local= -6.04820895E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.96588415E-01 Hartree= 2.61335606E-02 xc= -1.63727533E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.44123988E-01 enl0= 3.98381388E-01 enl1= -4.25004040E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.22331441E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -8.24084607E+00 fr.nonlo= 3.87310063E+00 Ewald= 7.61300826E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.86156347E-02 frxc 2 = -1.21271166E-01
Resulting in :
2DEtotal= 0.8020616123E+00 Ha. Also 2DEtotal= 0.218252064128E+02 eV
(2DErelax= -2.2233144087E+00 Ha. 2DEnonrelax= 3.0253760210E+00 Ha)
( non-var. 2DEtotal : 8.0206161224E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 26 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 288.02357389559 -2.246E+03 5.099E+01 4.847E+05
ETOT 2 16.725845166342 -2.713E+02 1.583E+00 1.180E+04
ETOT 3 1.0422714870971 -1.568E+01 1.539E-01 5.190E+02
ETOT 4 0.77393246550234 -2.683E-01 6.547E-02 2.035E+00
ETOT 5 0.77325395246105 -6.785E-04 1.044E-02 1.416E-02
ETOT 6 0.77325238557175 -1.567E-06 2.600E-03 1.148E-04
ETOT 7 0.77325237246912 -1.310E-08 5.348E-04 2.621E-07
ETOT 8 0.77325237247412 5.002E-12 1.252E-04 1.248E-07
ETOT 9 0.77325237236680 -1.073E-10 2.595E-05 1.056E-09
ETOT 10 0.77325237238772 2.092E-11 5.537E-06 9.611E-14
At SCF step 10 vres2 = 9.61E-14 < tolvrs= 1.00E-12 =>converged.
-open ddk wf file :t57o_DS3_1WF7
-open ddk wf file :t57o_DS3_1WF8
-open ddk wf file :t57o_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.493E-09; max= 55.369E-07
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.54368473E+03 eigvalue= 2.60312341E+01 local= -1.98119893E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.17788893E+03 Hartree= 5.22680292E+02 xc= -1.19036074E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.34210779E+01 enl0= 4.87259716E+02 enl1= -1.88779517E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.53284205E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.59731759E+03 fr.nonlo= 9.41545354E+02 Ewald= 7.61300826E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.03243627E+02 frxc 2 = 9.03829772E+01
Resulting in :
2DEtotal= 0.7732523724E+00 Ha. Also 2DEtotal= 0.210412671257E+02 eV
(2DErelax= -2.5328420476E+03 Ha. 2DEnonrelax= 2.5336153000E+03 Ha)
( non-var. 2DEtotal : 7.7325218172E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field 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
- dfpt_looppert: read the DDK wavefunctions from file: t57o_DS3_1WF7
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -18.882057257264 -1.888E+01 6.329E+02 6.800E+02
ETOT 2 -19.132580166702 -2.505E-01 1.021E-01 3.853E+00
ETOT 3 -19.134941315359 -2.361E-03 1.810E-02 5.040E-01
ETOT 4 -19.135186515483 -2.452E-04 3.138E-05 1.094E-02
ETOT 5 -19.135191813321 -5.298E-06 3.172E-05 3.034E-05
ETOT 6 -19.135191825026 -1.171E-08 1.948E-07 3.637E-07
ETOT 7 -19.135191825127 -1.006E-10 1.250E-07 1.026E-09
ETOT 8 -19.135191825127 -2.700E-13 1.107E-09 1.237E-11
ETOT 9 -19.135191825127 -7.105E-15 6.660E-10 3.537E-13
At SCF step 9 vres2 = 3.54E-13 < tolvrs= 1.00E-12 =>converged.
-open ddk wf file :t57o_DS3_1WF7
-open ddk wf file :t57o_DS3_1WF8
-open ddk wf file :t57o_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.344E-13; max= 66.599E-11
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.84655043E+00 eigvalue= 5.55236660E-02 local= -5.51150825E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -3.82703837E+01 Hartree= 2.18698073E+00 xc= -1.36525971E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.69384965E+01 enl0= 2.40510227E-02 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.91351918E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1913519183E+02 Ha. Also 2DEtotal= -0.520695049988E+03 eV
( non-var. 2DEtotal : -1.9135191825E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 0.004143 0.000000
1 2 -0.000000 0.000000
1 3 0.000000 0.000000
2 1 -0.000000 0.000000
2 2 0.004143 0.000000
2 3 -0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 0.004143 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 1.040868E+00 8.904255E-16 -4.730461E-17
1 2 8.921602E-16 1.040868E+00 4.911823E-17
1 3 -8.921602E-16 -8.904255E-16 1.040868E+00
2 1 -1.040868E+00 -8.904255E-16 4.730461E-17
2 2 -8.921602E-16 -1.040868E+00 -4.911823E-17
2 3 8.921602E-16 8.904255E-16 -1.040868E+00
Now, the imaginary part of the dynamical matrix is zeroed
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 0.8020616122 0.0000000000
1 1 2 1 0.4010308061 0.0000000000
1 1 3 1 0.4010308061 0.0000000000
1 1 1 2 -0.8020573636 0.0000000000
1 1 2 2 -0.4010286818 0.0000000000
1 1 3 2 -0.4010286818 0.0000000000
1 1 1 4 0.2697943919 0.0000000000
1 1 2 4 -0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 1 1 0.4010308061 0.0000000000
2 1 2 1 0.8020616122 0.0000000000
2 1 3 1 0.4010308061 0.0000000000
2 1 1 2 -0.4010286818 0.0000000000
2 1 2 2 -0.8020573636 0.0000000000
2 1 3 2 -0.4010286818 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 0.2697943919 0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
3 1 1 1 0.4010308061 0.0000000000
3 1 2 1 0.4010308061 0.0000000000
3 1 3 1 0.8020616122 0.0000000000
3 1 1 2 -0.4010286818 0.0000000000
3 1 2 2 -0.4010286818 0.0000000000
3 1 3 2 -0.8020573636 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 0.2697943919 0.0000000000
1 2 1 1 -0.8020573281 0.0000000000
1 2 2 1 -0.4010286641 0.0000000000
1 2 3 1 -0.4010286641 0.0000000000
1 2 1 2 0.7732521817 0.0000000000
1 2 2 2 0.3866260909 0.0000000000
1 2 3 2 0.3866260909 0.0000000000
1 2 1 4 -50.5092486364 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 -0.4010286641 0.0000000000
2 2 2 1 -0.8020573281 0.0000000000
2 2 3 1 -0.4010286641 0.0000000000
2 2 1 2 0.3866260909 0.0000000000
2 2 2 2 0.7732521817 0.0000000000
2 2 3 2 0.3866260909 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -50.5092486364 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -0.4010286641 0.0000000000
3 2 2 1 -0.4010286641 0.0000000000
3 2 3 1 -0.8020573281 0.0000000000
3 2 1 2 0.3866260909 0.0000000000
3 2 2 2 0.3866260909 0.0000000000
3 2 3 2 0.7732521817 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -50.5092486364 0.0000000000
1 4 1 1 0.2697943989 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -50.5092484522 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 4 -19.1351918252 0.0000000000
1 4 2 4 6.3783972751 0.0000000000
1 4 3 4 6.3783972751 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
2 4 2 1 0.2697943989 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -50.5092484522 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 4 6.3783972751 0.0000000000
2 4 2 4 -19.1351918252 0.0000000000
2 4 3 4 6.3783972751 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
3 4 3 1 0.2697943989 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -50.5092484522 0.0000000000
3 4 1 4 6.3783972751 0.0000000000
3 4 2 4 6.3783972751 0.0000000000
3 4 3 4 -19.1351918252 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 0.0270342757 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.0270342757 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 0.0270342757 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 -0.0270342757 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 0.0270342757 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0270342757 0.0000000000
1 2 1 1 -0.0270342745 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0270342745 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 -0.0270342745 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 0.0270342745 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 -0.0270342745 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 0.0270342745 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 2.0542930414 -0.0000000000
1 4 2 4 -0.0000000000 -0.0000000000
1 4 3 4 -0.0000000000 -0.0000000000
2 4 1 4 -0.0000000000 -0.0000000000
2 4 2 4 2.0542930414 -0.0000000000
2 4 3 4 -0.0000000000 -0.0000000000
3 4 1 4 -0.0000000000 -0.0000000000
3 4 2 4 -0.0000000000 -0.0000000000
3 4 3 4 2.0542930414 -0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 1.0408678517 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
1 2 1 4 -1.0408678517 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
2 1 2 4 1.0408678517 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
1 2 2 4 -0.0000000000 0.0000000000
2 2 2 4 -1.0408678517 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 3 4 1.0408678517 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 3 4 -1.0408678517 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 1.0408678376 0.0000000000
2 4 1 1 -0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
1 4 2 1 -0.0000000000 0.0000000000
2 4 2 1 1.0408678376 0.0000000000
3 4 2 1 -0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 1.0408678376 0.0000000000
1 4 1 2 -1.0408678376 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -1.0408678376 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
3 4 3 2 -1.0408678376 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 1.707999E-03 1.707999E-03
1.707999E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 3.748626E+02 3.748626E+02
- 3.748626E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 1.707999E-03 1.707999E-03
3.029171E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 3.748626E+02 3.748626E+02
- 6.648263E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 1.707999E-03 1.707999E-03
3.029171E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 3.748626E+02 3.748626E+02
- 6.648263E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 1.707999E-03 1.707999E-03
3.029171E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 3.748626E+02 3.748626E+02
- 6.648263E+02
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1158, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+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= 0.5000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 35.000 => boxcut(ratio)= 1.72413
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/03-Li.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/09-F.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/09-F.psp
- Troullier-Martins psp for element F Thu Oct 27 17:30:08 EDT 1994
- 9.00000 7.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.771 17.439 1 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 24.372 32.350 0 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.49406148701180 6.36128955091623 0.66947621353748 rchrg,fchrg,qchrg
pspatm : epsatm= 1.80528525
--- l ekb(1:nproj) -->
0 6.310228
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= 1
2) idir= 2 ipert= 1
3) idir= 1 ipert= 2
4) idir= 2 ipert= 2
================================================================================
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 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 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.6615075315517 -2.389E+00 5.148E-02 1.669E+03
ETOT 2 2.6197485980765 -4.176E-02 5.658E-04 3.130E+02
ETOT 3 2.3299614716537 -2.898E-01 3.989E-04 2.116E+02
ETOT 4 2.2865687499799 -4.339E-02 3.950E-05 9.079E-01
ETOT 5 2.2862930176222 -2.757E-04 5.524E-07 5.733E-03
ETOT 6 2.2862916305596 -1.387E-06 4.957E-09 2.858E-05
ETOT 7 2.2862916198906 -1.067E-08 2.259E-11 3.136E-07
ETOT 8 2.2862916198592 -3.140E-11 2.194E-13 5.043E-08
ETOT 9 2.2862916198413 -1.799E-11 4.931E-14 1.830E-08
ETOT 10 2.2862916198291 -1.214E-11 7.614E-15 5.485E-11
ETOT 11 2.2862916198291 -1.821E-14 2.759E-17 1.791E-12
ETOT 12 2.2862916198291 -6.661E-15 6.849E-19 1.884E-14
At SCF step 12 vres2 = 1.88E-14 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.888E-20; max= 68.492E-20
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.95610339E+00 eigvalue= 8.58030390E-02 local= -6.86741979E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.84724113E-01 Hartree= 1.73839264E-01 xc= -3.62317122E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.75594917E-01 enl0= 3.96314768E-01 enl1= -4.54463926E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.76468169E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -8.24084607E+00 fr.nonlo= 3.87310063E+00 Ewald= 9.63921349E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.92235823E-02 frxc 2 = -1.21271166E-01
Resulting in :
2DEtotal= 0.2286291620E+01 Ha. Also 2DEtotal= 0.622131588831E+02 eV
(2DErelax= -2.7646816862E+00 Ha. 2DEnonrelax= 5.0509733061E+00 Ha)
( non-var. 2DEtotal : 2.2862916204E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.91983626078659 -2.254E+00 1.385E-01 8.803E+00
ETOT 2 0.91831870334784 -1.518E-03 4.281E-05 2.976E-01
ETOT 3 0.91828634630257 -3.236E-05 3.502E-07 1.057E-02
ETOT 4 0.91828528563735 -1.061E-06 9.034E-09 5.766E-05
ETOT 5 0.91828528031905 -5.318E-09 6.693E-11 1.454E-05
ETOT 6 0.91828527137018 -8.949E-09 1.233E-11 1.550E-06
ETOT 7 0.91828527032786 -1.042E-09 5.941E-13 5.805E-10
ETOT 8 0.91828527032773 -1.270E-13 7.890E-16 4.353E-12
ETOT 9 0.91828527032774 7.105E-15 3.325E-18 1.147E-12
ETOT 10 0.91828527032774 -3.553E-15 3.565E-19 2.916E-13
At SCF step 10 vres2 = 2.92E-13 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.792E-21; max= 35.646E-20
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.82425974E+00 eigvalue= 7.91177652E-02 local= -6.20076455E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.33335860E-01 Hartree= 2.51675515E-02 xc= -1.87687964E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.93834776E-01 enl0= 3.72324127E-01 enl1= -4.27838156E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.25585871E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -8.24084607E+00 fr.nonlo= 3.87310063E+00 Ewald= 7.76194824E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.87876606E-02 frxc 2 = -1.21271166E-01
Resulting in :
2DEtotal= 0.9182852703E+00 Ha. Also 2DEtotal= 0.249878129839E+02 eV
(2DErelax= -2.2558587084E+00 Ha. 2DEnonrelax= 3.1741439787E+00 Ha)
( non-var. 2DEtotal : 9.1828527031E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 607.82606708093 -2.025E+03 1.557E+01 2.948E+06
ETOT 2 37.623696312756 -5.702E+02 1.393E+00 1.660E+05
ETOT 3 7.0872007550331 -3.054E+01 5.207E-02 3.278E+04
ETOT 4 2.4527445807933 -4.634E+00 6.303E-03 3.216E+02
ETOT 5 2.3856536655547 -6.709E-02 8.749E-05 4.262E-01
ETOT 6 2.3855752693633 -7.840E-05 2.539E-07 1.582E-02
ETOT 7 2.3855716926853 -3.577E-06 1.613E-08 2.983E-03
ETOT 8 2.3855702842064 -1.408E-06 3.243E-09 9.323E-04
ETOT 9 2.3855696390154 -6.452E-07 4.401E-10 3.064E-06
ETOT 10 2.3855696381213 -8.940E-10 2.337E-12 2.982E-08
ETOT 11 2.3855696381932 7.185E-11 2.512E-14 5.302E-10
ETOT 12 2.3855696381186 -7.458E-11 7.153E-16 9.555E-12
ETOT 13 2.3855696381022 -1.637E-11 5.683E-18 1.816E-13
At SCF step 13 vres2 = 1.82E-13 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.353E-19; max= 56.827E-19
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.53538529E+03 eigvalue= 2.55634748E+01 local= -1.97920990E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.39948270E+03 Hartree= 6.31938115E+02 xc= -1.18778499E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.79310719E+01 enl0= 4.87684232E+02 enl1= -1.86154487E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.63051379E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.59731759E+03 fr.nonlo= 9.41545354E+02 Ewald= 1.06897065E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.03243627E+02 frxc 2 = 9.03829772E+01
Resulting in :
2DEtotal= 0.2385569638E+01 Ha. Also 2DEtotal= 0.649146511471E+02 eV
(2DErelax= -2.6305137868E+03 Ha. 2DEnonrelax= 2.6328993564E+03 Ha)
( non-var. 2DEtotal : 2.3855698608E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 298.43704453041 -2.242E+03 1.144E+01 5.336E+05
ETOT 2 16.976693021127 -2.815E+02 1.049E+00 1.158E+04
ETOT 3 1.4592936480595 -1.552E+01 3.647E-02 7.241E+02
ETOT 4 1.1287688295098 -3.305E-01 8.811E-04 3.492E+00
ETOT 5 1.1274638459509 -1.305E-03 5.597E-06 1.272E-02
ETOT 6 1.1274621524227 -1.694E-06 1.766E-08 7.585E-05
ETOT 7 1.1274621423255 -1.010E-08 1.270E-10 2.960E-07
ETOT 8 1.1274621421577 -1.678E-10 5.844E-13 1.281E-08
ETOT 9 1.1274621421063 -5.139E-11 2.808E-14 9.827E-11
ETOT 10 1.1274621421381 3.183E-11 9.778E-17 3.274E-12
ETOT 11 1.1274621421527 1.455E-11 3.881E-19 2.876E-13
At SCF step 11 vres2 = 2.88E-13 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.021E-20; max= 38.806E-20
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.54308438E+03 eigvalue= 2.60154696E+01 local= -1.98177699E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.19683405E+03 Hartree= 5.31315199E+02 xc= -1.19155968E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.25458715E+01 enl0= 4.87757934E+02 enl1= -1.88273774E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.53978590E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.59731759E+03 fr.nonlo= 9.41545354E+02 Ewald= 1.49110675E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.03243627E+02 frxc 2 = 9.03829772E+01
Resulting in :
2DEtotal= 0.1127462142E+01 Ha. Also 2DEtotal= 0.306798051377E+02 eV
(2DErelax= -2.5397858971E+03 Ha. 2DEnonrelax= 2.5409133592E+03 Ha)
( non-var. 2DEtotal : 1.1274621719E+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 2.2862917014 -0.0000000019
1 1 2 1 0.4591427624 0.0000000000
1 1 3 1 0.4591427624 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
2 1 1 1 0.4591427624 0.0000000000
2 1 2 1 0.9182855248 0.0000000000
2 1 3 1 0.4591427624 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.4591427624 0.0000000000
3 1 2 1 0.4591427624 0.0000000000
3 1 3 1 0.9182855248 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0000000000 0.0000000000
1 2 1 1 0.0000000000 -0.0000000000
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 2.3813643327 -0.0000001164
1 2 2 2 0.5617806693 0.0000000000
1 2 3 2 0.5617806693 0.0000000000
2 2 1 1 0.0000000000 -0.0000000000
2 2 2 1 0.0000000000 -0.0000000000
2 2 3 1 0.0000000000 -0.0000000000
2 2 1 2 0.5617806693 0.0000000000
2 2 2 2 1.1235613386 0.0000000000
2 2 3 2 0.5617806693 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 0.0000000000 -0.0000000000
3 2 3 1 -0.0000000000 -0.0000000000
3 2 1 2 0.5617806693 0.0000000000
3 2 2 2 0.5617806693 0.0000000000
3 2 3 2 1.1235613386 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 0.0540070000 -0.0000000000
1 1 2 1 -0.0230551191 0.0000000000
1 1 3 1 -0.0230551191 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 -0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
2 1 1 1 -0.0230551191 0.0000000000
2 1 2 1 0.0540070000 -0.0000000000
2 1 3 1 0.0230551191 -0.0000000000
2 1 1 2 -0.0000000000 -0.0000000000
2 1 2 2 -0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -0.0230551191 0.0000000000
3 1 2 1 0.0230551191 -0.0000000000
3 1 3 1 0.0540070000 -0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 -0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.0590687967 -0.0000000020
1 2 2 2 -0.0211978559 0.0000000020
1 2 3 2 -0.0211978559 0.0000000020
2 2 1 1 -0.0000000000 0.0000000000
2 2 2 1 -0.0000000000 -0.0000000000
2 2 3 1 0.0000000000 -0.0000000000
2 2 1 2 -0.0211978559 0.0000000020
2 2 2 2 0.0590687967 -0.0000000020
2 2 3 2 0.0211978559 -0.0000000020
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 0.0000000000 -0.0000000000
3 2 3 1 0.0000000000 -0.0000000000
3 2 1 2 -0.0211978559 0.0000000020
3 2 2 2 0.0211978559 -0.0000000020
3 2 3 2 0.0590687967 -0.0000000020
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
1.045718E-03 1.045718E-03 1.564057E-03 1.564057E-03 1.711664E-03
2.812959E-03
Phonon frequencies in cm-1 :
- 2.295085E+02 2.295085E+02 3.432707E+02 3.432707E+02 3.756668E+02
- 6.173731E+02
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1158, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8515040 3.8515040 G(1)= -0.1298194 0.1298194 0.1298194
R(2)= 3.8515040 0.0000000 3.8515040 G(2)= 0.1298194 -0.1298194 0.1298194
R(3)= 3.8515040 3.8515040 0.0000000 G(3)= 0.1298194 0.1298194 -0.1298194
Unit cell volume ucvol= 1.1426706E+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= 0.5000 0.5000 0.0000 ngfft= 27 27 27
ecut(hartree)= 35.000 => boxcut(ratio)= 1.72482
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/03-Li.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/09-F.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/09-F.psp
- Troullier-Martins psp for element F Thu Oct 27 17:30:08 EDT 1994
- 9.00000 7.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.771 17.439 1 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 24.372 32.350 0 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.49406148701180 6.36128955091623 0.66947621353748 rchrg,fchrg,qchrg
pspatm : epsatm= 1.80528525
--- l ekb(1:nproj) -->
0 6.310228
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= 1
2) idir= 1 ipert= 2
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.7221165206051 -2.672E+00 2.595E-02 1.553E+03
ETOT 2 1.4679799521217 -2.541E-01 3.539E-04 9.902E+01
ETOT 3 1.4544619448489 -1.352E-02 1.177E-05 6.928E+00
ETOT 4 1.4533027274613 -1.159E-03 4.319E-06 5.423E-02
ETOT 5 1.4532760215674 -2.671E-05 5.222E-08 2.797E-04
ETOT 6 1.4532759539194 -6.765E-08 1.549E-10 7.211E-06
ETOT 7 1.4532759526266 -1.293E-09 3.342E-12 6.386E-08
ETOT 8 1.4532759525964 -3.015E-11 9.781E-14 4.778E-09
ETOT 9 1.4532759525943 -2.164E-12 5.314E-15 1.965E-11
ETOT 10 1.4532759525943 1.288E-14 1.741E-17 1.252E-13
At SCF step 10 vres2 = 1.25E-13 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.939E-19; max= 17.405E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.05327632E+00 eigvalue= 8.90196762E-02 local= -7.24611423E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.12964479E+00 Hartree= 3.65664006E-01 xc= -9.67940903E-02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.82409754E-01 enl0= 4.71422819E-01 enl1= -3.75112933E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.94038706E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -8.24084607E+00 fr.nonlo= 3.87310063E+00 Ewald= 8.98189082E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.92112046E-02 frxc 2 = -1.21271166E-01
Resulting in :
2DEtotal= 0.1453275953E+01 Ha. Also 2DEtotal= 0.395456498005E+02 eV
(2DErelax= -2.9403870650E+00 Ha. 2DEnonrelax= 4.3936630176E+00 Ha)
( non-var. 2DEtotal : 1.4532759563E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 452.21182054162 -2.148E+03 1.520E+01 1.537E+06
ETOT 2 24.307281041912 -4.279E+02 1.297E+00 5.102E+04
ETOT 3 4.2129159914187 -2.009E+01 5.009E-02 1.070E+04
ETOT 4 2.1868811829934 -2.026E+00 3.230E-03 1.169E+02
ETOT 5 2.1572015856671 -2.968E-02 4.435E-05 5.850E-01
ETOT 6 2.1571077294459 -9.386E-05 2.789E-07 1.729E-02
ETOT 7 2.1571040414085 -3.688E-06 9.980E-09 2.479E-04
ETOT 8 2.1571038145419 -2.269E-07 4.871E-10 3.168E-06
ETOT 9 2.1571038137807 -7.612E-10 2.267E-12 1.570E-08
ETOT 10 2.1571038137784 -2.274E-12 1.338E-14 1.255E-10
ETOT 11 2.1571038137843 5.912E-12 5.267E-17 6.564E-13
At SCF step 11 vres2 = 6.56E-13 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.600E-18; max= 52.670E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.53673745E+03 eigvalue= 2.56687733E+01 local= -1.97989748E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.33132182E+03 Hartree= 5.97570522E+02 xc= -1.19020123E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.95109659E+01 enl0= 4.87963328E+02 enl1= -1.86574506E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.59853344E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.59731759E+03 fr.nonlo= 9.41545354E+02 Ewald= 7.46882540E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.03243627E+02 frxc 2 = 9.03829772E+01
Resulting in :
2DEtotal= 0.2157103814E+01 Ha. Also 2DEtotal= 0.586977799028E+02 eV
(2DErelax= -2.5985334419E+03 Ha. 2DEnonrelax= 2.6006905458E+03 Ha)
( non-var. 2DEtotal : 2.1571041689E+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 1.4532758227 0.0000000000
1 1 2 1 0.8980521377 0.0000000000
1 1 3 1 0.5552236850 0.0000000000
1 1 1 2 0.2404644392 -0.0000000088
1 1 2 2 -0.0587648422 -0.0000000254
1 1 3 2 0.2992292814 0.0000000165
2 1 1 1 0.8980521377 0.0000000000
2 1 2 1 1.4532758227 0.0000000000
2 1 3 1 0.5552236850 0.0000000000
2 1 1 2 -0.0587648422 -0.0000000254
2 1 2 2 0.2404644392 -0.0000000088
2 1 3 2 0.2992292814 0.0000000165
3 1 1 1 0.5552236850 0.0000000000
3 1 2 1 0.5552236850 0.0000000000
3 1 3 1 1.1104473701 0.0000000000
3 1 1 2 0.2992292814 0.0000000165
3 1 2 2 0.2992292814 0.0000000165
3 1 3 2 0.5984585629 0.0000000330
1 2 1 1 0.2401632101 0.0000000087
1 2 2 1 -0.0588652519 0.0000000253
1 2 3 1 0.2990284621 -0.0000000166
1 2 1 2 2.1520795756 0.0000000000
1 2 2 2 1.3811688427 0.0000000000
1 2 3 2 0.7709107328 0.0000000000
2 2 1 1 -0.0588652519 0.0000000253
2 2 2 1 0.2401632101 0.0000000087
2 2 3 1 0.2990284621 -0.0000000166
2 2 1 2 1.3811688427 0.0000000000
2 2 2 2 2.1520795756 0.0000000000
2 2 3 2 0.7709107328 0.0000000000
3 2 1 1 0.2990284621 -0.0000000166
3 2 2 1 0.2990284621 -0.0000000166
3 2 3 1 0.5980569241 -0.0000000332
3 2 1 2 0.7709107328 0.0000000000
3 2 2 2 0.7709107328 0.0000000000
3 2 3 2 1.5418214657 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 0.0374289193 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0201717414 0.0000000011
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 0.0374289193 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 2 2 0.0201717414 0.0000000011
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 0.0605397822 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.0039614746 -0.0000000017
1 2 1 1 0.0201582037 -0.0000000011
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.0519688845 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 0.0201582037 -0.0000000011
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0519688845 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 -0.0039682435 0.0000000017
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0931078023 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
1.010672E-03 1.010672E-03 1.634477E-03 1.854004E-03 1.854004E-03
2.191283E-03
Phonon frequencies in cm-1 :
- 2.218169E+02 2.218169E+02 3.587263E+02 4.069068E+02 4.069068E+02
- 4.809310E+02
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1131, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 8, wfk_task: 8, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
- Reading GS states from WFK file: t57o_DS1_WFK
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/03-Li.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/03-Li.psp
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/09-F.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/09-F.psp
- Troullier-Martins psp for element F Thu Oct 27 17:30:08 EDT 1994
- 9.00000 7.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 6.771 17.439 1 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 24.372 32.350 0 1.3876018 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.49406148701180 6.36128955091623 0.66947621353748 rchrg,fchrg,qchrg
pspatm : epsatm= 1.80528525
--- l ekb(1:nproj) -->
0 6.310228
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
============================================================================================
Using SKW interpolation to interpolate KS energies onto dense k-mesh.
defined by sigma_ngkpt: [8, 8, 8]
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Finding k-points inside (electron/hole) pockets (assuming semiconductor).
Using sigma_erange: 0.200 0.200 (eV)
SKW parameters (einterp): [ 1.0000E+00, 5.0000E+00, 0.0000E+00, 0.0000E+00]
============================================================================================
=== Gaps from input WFK ===
Direct band gap semiconductor
Fundamental gap: 8.536 (eV)
VBM: -0.193 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 8.342 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 8.536 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== Gaps from SKW interpolated eigenvalues ===
Indirect band gap semiconductor
Fundamental gap: 8.521 (eV)
VBM: -0.179 (eV) at k: [ 1.2500E-01, 0.0000E+00, 0.0000E+00]
CBM: 8.342 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 8.536 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
boxcutmin 1.70000000E+00
ecut 3.50000000E+01 Hartree
einterp1 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp4 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp5 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp6 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp7 1.00000000E+00 5.00000000E+00 0.00000000E+00
0.00000000E+00
etotal1 -2.5202628678E+01
etotal3 -1.5941232833E+01
etotal4 -1.9135191825E+01
etotal5 1.1274621422E+00
etotal6 2.1571038138E+00
etotal7 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddk1 0
getddk2 0
getddk3 0
getddk4 3
getddk5 0
getddk6 0
getddk7 0
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 0
getwfk1 0
getwfk2 0
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
iscf1 7
iscf2 -2
iscf3 -3
iscf4 7
iscf5 7
iscf6 7
iscf7 7
istwfk1 2 0 3 0 0 0 7 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk4 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk5 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk6 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk7 2 0 3 0 0 0 7 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 1
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 1
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.17873965E+01
P mkmem1 8
P mkmem2 8
P mkmem3 64
P mkmem4 64
P mkmem5 64
P mkmem6 64
P mkmem7 8
P mkqmem1 8
P mkqmem2 8
P mkqmem3 64
P mkqmem4 64
P mkqmem5 64
P mkqmem6 64
P mkqmem7 8
P mk1mem1 8
P mk1mem2 8
P mk1mem3 64
P mk1mem4 64
P mk1mem5 64
P mk1mem6 64
P mk1mem7 8
natom 2
nband1 10
nband2 28
nband3 10
nband4 10
nband5 10
nband6 10
nband7 10
nbdbuf1 4
nbdbuf2 8
nbdbuf3 4
nbdbuf4 4
nbdbuf5 4
nbdbuf6 4
nbdbuf7 4
ndtset 7
ngfft 27 27 27
nkpt1 8
nkpt2 8
nkpt3 64
nkpt4 64
nkpt5 64
nkpt6 64
nkpt7 8
nqpt1 0
nqpt2 0
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 0
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ7 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 1
optdriver7 8
prtphdos 0
prtpot1 1
prtpot2 0
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 1
prtpot7 0
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 0.00000000E+00
qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 0
rfelfd3 2
rfelfd4 3
rfelfd5 0
rfelfd6 0
rfelfd7 0
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 1
rfphon6 1
rfphon7 0
rprim 0.0000000000E+00 3.8515039575E+00 3.8515039575E+00
3.8515039575E+00 0.0000000000E+00 3.8515039575E+00
3.8515039575E+00 3.8515039575E+00 0.0000000000E+00
sigma_erange1 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange2 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange3 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange4 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange5 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange6 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange7 7.34986508E-03 7.34986508E-03 Hartree
sigma_ngkpt1 0 0 0
sigma_ngkpt2 0 0 0
sigma_ngkpt3 0 0 0
sigma_ngkpt4 0 0 0
sigma_ngkpt5 0 0 0
sigma_ngkpt6 0 0 0
sigma_ngkpt7 8 8 8
spgroup 225
strten1 3.8161945055E-04 3.8161945055E-04 3.8161945055E-04
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
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 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
timopt -1
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-12
tolvrs5 1.00000000E-12
tolvrs6 1.00000000E-12
tolvrs7 1.00000000E-12
tolwfr1 1.00000000E-20
tolwfr2 1.00000000E-16
tolwfr3 1.00000000E-16
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
typat 1 2
wfk_task1 0
wfk_task2 0
wfk_task3 0
wfk_task4 0
wfk_task5 0
wfk_task6 0
wfk_task7 8
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk7 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0381281131E+00 2.0381281131E+00 2.0381281131E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8515039575E+00 3.8515039575E+00 3.8515039575E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 1.3551E-06 sec, Wall time = 1.3552E-06 sec
- Total cpu time (s,m,h): 107.2 1.79 0.030
- Total wall clock time (s,m,h): 107.3 1.79 0.030
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 107.2, wall_time = 107.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 65.335 61.0 65.462 61.0 267674 -1.00 1.00 1.00
- projbd 8.994 8.4 9.033 8.4 442756 -1.00 1.00 1.00
- fourwf%(G->r) 8.048 7.5 8.059 7.5 63592 -1.00 1.00 1.00
- dfpt_cgwf-O(npw) 5.904 5.5 5.847 5.5 -1 -1.00 1.01 1.01
- nonlop(apply) 4.286 4.0 4.311 4.0 225134 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 3.060 2.9 3.055 2.8 -1 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 2.164 2.0 2.048 1.9 -1 -1.00 1.06 1.06
- nonlop(forces) 1.479 1.4 1.488 1.4 61020 -1.00 0.99 0.99
- pspini 1.056 1.0 1.056 1.0 7 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.968 0.9 0.968 0.9 144 -1.00 1.00 1.00
- getgh1c_setup 0.919 0.9 0.920 0.9 7390 -1.00 1.00 1.00
- dfpt_dyxc1 0.409 0.4 0.409 0.4 3 -1.00 1.00 1.00
- get_dtsets_pspheads 0.363 0.3 0.375 0.3 1 -1.00 0.97 0.97
- mkffnl 0.330 0.3 0.332 0.3 12284 -1.00 1.00 1.00
- fourwf%(den) 0.241 0.2 0.241 0.2 1824 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.173 0.2 0.173 0.2 -1 -1.00 1.00 1.00
- mkrho/= 0.153 0.1 0.153 0.1 8 -1.00 1.00 1.00
- ctgk_rotate 0.139 0.1 0.139 0.1 1044 -1.00 1.00 1.00
- fourdp 0.127 0.1 0.127 0.1 695 -1.00 1.00 1.00
- abinit(outvars) 0.126 0.1 0.126 0.1 1 -1.00 1.00 1.00
- timing timab 0.117 0.1 0.117 0.1 12 -1.00 1.00 1.00
- abinit(after driver) 0.115 0.1 0.115 0.1 1 -1.00 1.00 1.00
- kpgsph 0.050 0.0 0.050 0.0 5280 -1.00 0.99 0.99
- mkcore 0.049 0.0 0.049 0.0 11 -1.00 1.00 1.00
- symrhg(no FFT) 0.041 0.0 0.041 0.0 94 -1.00 1.00 1.00
- xc:pot/=fourdp 0.031 0.0 0.031 0.0 403 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.026 0.0 0.026 0.0 1 -1.00 1.00 1.00
- dfpt_vtowfk (1) 0.021 0.0 0.021 0.0 7390 -1.00 1.00 1.00
- dfpt_vtorho (1) 0.021 0.0 0.021 0.0 144 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.019 0.0 0.019 0.0 -1 -1.00 1.00 1.00
- ewald 0.019 0.0 0.019 0.0 2 -1.00 1.00 1.00
- stress 0.013 0.0 0.013 0.0 1 -1.00 1.00 1.00
- setsym 0.012 0.0 0.012 0.0 18 -1.00 1.00 1.00
- dfpt_vtowfk (3) 0.008 0.0 0.008 0.0 7390 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.008 0.0 0.008 0.0 1 -1.00 0.93 0.93
- ewald2 (+vdw_dftd) 0.007 0.0 0.007 0.0 1 -1.00 1.00 1.00
- vtowfk(contrib) 0.006 0.0 0.006 0.0 208 -1.00 1.03 1.03
- listkk 0.006 0.0 0.006 0.0 22 -1.00 1.01 1.01
- forces 0.006 0.0 0.006 0.0 1 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.003 0.0 0.004 0.0 144 -1.00 0.99 0.99
- dfpt_scfcv (1) 0.001 0.0 0.001 0.0 12 -1.00 1.01 1.01
- nonlop(forstr) 0.001 0.0 0.001 0.0 32 -1.00 1.00 1.00
- scfcv-scprqt 0.001 0.0 0.001 0.0 25 -1.00 0.99 0.99
- vtowfk (1) 0.001 0.0 0.001 0.0 208 -1.00 1.01 1.01
- others (115) 0.000 0.0 0.000 0.0 -1 -1.00 1.03 1.03
-<END_TIMER>
-
- subtotal 104.854 97.8 104.904 97.8 1.00 1.00
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 107.2, wall_time = 107.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 65.335 61.0 65.462 61.0 267674 -1.00 1.00 1.00
- projbd 8.994 8.4 9.033 8.4 442756 -1.00 1.00 1.00
- fourwf%(G->r) 8.048 7.5 8.059 7.5 63592 -1.00 1.00 1.00
- dfpt_cgwf-O(npw) 5.904 5.5 5.847 5.5 -1 -1.00 1.01 1.01
- nonlop(apply) 4.286 4.0 4.311 4.0 225134 -1.00 0.99 0.99
- dfpt_vtowfk(contrib) 3.060 2.9 3.055 2.8 -1 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 2.164 2.0 2.048 1.9 -1 -1.00 1.06 1.06
- nonlop(forces) 1.479 1.4 1.488 1.4 61020 -1.00 0.99 0.99
- pspini 1.056 1.0 1.056 1.0 7 -1.00 1.00 1.00
- dfpt_vtorho-kpt loop 0.968 0.9 0.968 0.9 144 -1.00 1.00 1.00
- getgh1c_setup 0.919 0.9 0.920 0.9 7390 -1.00 1.00 1.00
- dfpt_dyxc1 0.409 0.4 0.409 0.4 3 -1.00 1.00 1.00
- get_dtsets_pspheads 0.363 0.3 0.375 0.3 1 -1.00 0.97 0.97
- mkffnl 0.330 0.3 0.332 0.3 12284 -1.00 1.00 1.00
- fourwf%(den) 0.241 0.2 0.241 0.2 1824 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.173 0.2 0.173 0.2 -1 -1.00 1.00 1.00
- mkrho/= 0.153 0.1 0.153 0.1 8 -1.00 1.00 1.00
- ctgk_rotate 0.139 0.1 0.139 0.1 1044 -1.00 1.00 1.00
- fourdp 0.127 0.1 0.127 0.1 695 -1.00 1.00 1.00
- abinit(outvars) 0.126 0.1 0.126 0.1 1 -1.00 1.00 1.00
- timing timab 0.117 0.1 0.117 0.1 12 -1.00 1.00 1.00
- abinit(after driver) 0.115 0.1 0.115 0.1 1 -1.00 1.00 1.00
- kpgsph 0.050 0.0 0.050 0.0 5280 -1.00 0.99 0.99
- mkcore 0.049 0.0 0.049 0.0 11 -1.00 1.00 1.00
- symrhg(no FFT) 0.041 0.0 0.041 0.0 94 -1.00 1.00 1.00
- xc:pot/=fourdp 0.031 0.0 0.031 0.0 403 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.026 0.0 0.026 0.0 1 -1.00 1.00 1.00
- dfpt_vtowfk (1) 0.021 0.0 0.021 0.0 7390 -1.00 1.00 1.00
- dfpt_vtorho (1) 0.021 0.0 0.021 0.0 144 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.019 0.0 0.019 0.0 -1 -1.00 1.00 1.00
- ewald 0.019 0.0 0.019 0.0 2 -1.00 1.00 1.00
- stress 0.013 0.0 0.013 0.0 1 -1.00 1.00 1.00
- setsym 0.012 0.0 0.012 0.0 18 -1.00 1.00 1.00
- dfpt_vtowfk (3) 0.008 0.0 0.008 0.0 7390 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.008 0.0 0.008 0.0 1 -1.00 0.93 0.93
- ewald2 (+vdw_dftd) 0.007 0.0 0.007 0.0 1 -1.00 1.00 1.00
- vtowfk(contrib) 0.006 0.0 0.006 0.0 208 -1.00 1.03 1.03
- listkk 0.006 0.0 0.006 0.0 22 -1.00 1.01 1.01
- forces 0.006 0.0 0.006 0.0 1 -1.00 1.00 1.00
- dfpt_vtorho:MPI 0.003 0.0 0.004 0.0 144 -1.00 0.99 0.99
- dfpt_scfcv (1) 0.001 0.0 0.001 0.0 12 -1.00 1.01 1.01
- nonlop(forstr) 0.001 0.0 0.001 0.0 32 -1.00 1.00 1.00
- scfcv-scprqt 0.001 0.0 0.001 0.0 25 -1.00 0.99 0.99
- vtowfk (1) 0.001 0.0 0.001 0.0 208 -1.00 1.01 1.01
- others (115) 0.000 0.0 0.000 0.0 -1 -1.00 1.03 1.03
-<END_TIMER>
- subtotal 104.854 97.8 104.904 97.8 1.00 1.00
Partitioning of abinit
- abinit 107.173 100.0 107.250 100.0 1 1.00 1.00
- get_dtsets_pspheads 0.363 0.3 0.375 0.3 1 0.97 0.97
- abinit(outvars) 0.126 0.1 0.126 0.1 1 1.00 1.00
- abinit(chkinp,chkvars) 0.026 0.0 0.026 0.0 1 1.00 1.00
- driver 106.405 99.3 106.470 99.3 1 1.00 1.00
- abinit(after driver) 0.115 0.1 0.115 0.1 1 1.00 1.00
- timing timab 0.117 0.1 0.117 0.1 12 1.00 1.00
- subtotal 107.173 100.0 107.250 100.0 1.00 1.00
Partitioning of driver
- driver 106.405 99.3 106.470 99.3 1 1.00 1.00
- respfn 101.286 94.5 101.305 94.5 4 1.00 1.00
- (other) 5.117 4.8 5.163 4.8 -1 0.99 0.99
- subtotal 106.405 99.3 106.470 99.3 1.00 1.00
Partitioning of gstateimg+gstate
- gstateimg 4.820 4.5 4.863 4.5 2 0.99 0.99
- gstate(1) 0.022 0.0 0.022 0.0 4 1.00 1.00
- gstate(pspini) 0.264 0.2 0.264 0.2 2 1.00 1.00
- gstate(...scfcv) 4.513 4.2 4.556 4.2 2 0.99 0.99
- subtotal 4.820 4.5 4.863 4.5 0.99 0.99
Partitioning of scfcv_core
- scfcv_core 4.513 4.2 4.556 4.2 2 0.99 0.99
- scfcv_core(setvtr) 0.031 0.0 0.031 0.0 26 1.00 1.00
- scfcv_core(vtorho(f)) 4.331 4.0 4.365 4.1 26 0.99 0.99
- scfcv_core(rhotov) 0.029 0.0 0.029 0.0 25 1.00 1.00
- scfcv_core(mix pot) 0.026 0.0 0.026 0.0 24 1.00 1.00
- scfcv_core(outscfcv) 0.074 0.1 0.082 0.1 2 0.90 0.90
- subtotal 4.513 4.2 4.556 4.2 0.99 0.99
Partitioning of rhotov
- rhotov 0.029 0.0 0.029 0.0 25 1.00 1.00
- subtotal 0.029 0.0 0.029 0.0 1.00 1.00
Partitioning of vtorho
- vtorho 4.331 4.0 4.365 4.1 26 0.99 0.99
- vtowfk 4.291 4.0 4.325 4.0 208 0.99 0.99
- vtorho(mkrho 2) 0.023 0.0 0.023 0.0 51 1.00 1.00
- subtotal 4.331 4.0 4.365 4.1 0.99 0.99
Partitioning of vtowfk
- vtowfk 4.291 4.0 4.325 4.0 208 0.99 0.99
- cgwf 4.011 3.7 4.046 3.8 273 0.99 0.99
- vtowfk(subdiago) 0.025 0.0 0.025 0.0 273 1.00 1.00
- vtowfk(pw_orthon) 0.140 0.1 0.140 0.1 273 1.00 1.00
- fourwf%vtowfk 0.099 0.1 0.100 0.1 800 1.00 1.00
- subtotal 4.291 4.0 4.325 4.0 0.99 0.99
Partitioning of cgwf
- cgwf 4.011 3.7 4.046 3.8 273 0.99 0.99
- getghc%cgwf 3.110 2.9 3.138 2.9 12598 0.99 0.99
- cgwf-O(npw) 0.370 0.3 0.373 0.3 -1 0.99 0.99
- projbd%cgwf 0.531 0.5 0.534 0.5 17684 0.99 0.99
- subtotal 4.011 3.7 4.046 3.8 0.99 0.99
Partitioning of respfn
- respfn 101.286 94.5 101.305 94.5 4 1.00 1.00
- respfn(pspini) 0.528 0.5 0.528 0.5 4 1.00 1.00
- respfn(inwffil) 0.066 0.1 0.066 0.1 4 1.00 1.00
- respfn(frozen) 0.276 0.3 0.276 0.3 4 1.00 1.00
- respfn(dfpt_dyxc1+bef.dfpt_lop) 0.410 0.4 0.410 0.4 4 1.00 1.00
- dfpt_loper 99.999 93.3 100.018 93.3 4 1.00 1.00
- subtotal 101.286 94.5 101.305 94.5 1.00 1.00
Partitioning of dfpt_looppert
- dfpt_loper 99.999 93.3 100.018 93.3 4 1.00 1.00
- dfpt_loper(inwffil) 0.259 0.2 0.259 0.2 30 1.00 1.00
- dfpt_scfcv 99.280 92.6 99.292 92.6 12 1.00 1.00
- dfpt_loper(outwf) 0.367 0.3 0.375 0.3 12 0.98 0.98
- (other) 0.068 0.1 0.068 0.1 -1 1.00 1.00
- subtotal 99.999 93.3 100.018 93.3 1.00 1.00
Partitioning of dfpt_scfcv
- dfpt_scfcv 99.280 92.6 99.292 92.6 12 1.00 1.00
- dfpt_vtorho 97.903 91.4 97.914 91.3 144 1.00 1.00
- dfpt_rhotov 0.081 0.1 0.081 0.1 156 1.00 1.00
- dfpt_newvtr 0.111 0.1 0.111 0.1 86 1.00 1.00
- dfpt_nselt/nstdy/nstpaw 1.162 1.1 1.162 1.1 12 1.00 1.00
- subtotal 99.278 92.6 99.290 92.6 1.00 1.00
Partitioning of dfpt_vtorho
- dfpt_vtorho 97.903 91.4 97.914 91.3 144 1.00 1.00
- dfpt_vtowfk 96.851 90.4 96.861 90.3 7390 1.00 1.00
- dfpt_vtorho-kpt loop 0.968 0.9 0.968 0.9 144 1.00 1.00
- dfpt_vtorho (4) 0.059 0.1 0.059 0.1 144 1.00 1.00
- subtotal 97.902 91.4 97.914 91.3 1.00 1.00
Partitioning of dfpt_vtowfk
- dfpt_vtowfk 96.851 90.4 96.861 90.3 7390 1.00 1.00
- dfpt_cgwf 85.031 79.3 85.031 79.3 73900 1.00 1.00
- fourwf%dfpt_accrho%dfpt_vtowfk 8.048 7.5 8.059 7.5 63592 1.00 1.00
- corrmetalwf1%dfpt_vtowfk 0.683 0.6 0.688 0.6 73900 0.99 0.99
- dfpt_vtowfk(contrib) 3.060 2.9 3.055 2.8 -1 1.00 1.00
- subtotal 96.851 90.4 96.861 90.3 1.00 1.00
Partitioning of dfpt_cgwf
- dfpt_cgwf 85.031 79.3 85.031 79.3 73900 1.00 1.00
- dfpt_cgwf-O(npw) 5.904 5.5 5.847 5.5 -1 1.01 1.01
- getghc%dfpt_cgwf 58.236 54.3 58.228 54.3 212536 1.00 1.00
- getgh1c%dfpt_cgwf 12.915 12.1 12.917 12.0 73900 1.00 1.00
- projbd%dfpt_cgwf 8.463 7.9 8.499 7.9 425072 1.00 1.00
- nonlop%dfpt_cgwf !2 0.893 0.8 0.899 0.8 36780 0.99 0.99
- nonlop%dfpt_cgwf !5 1.097 1.0 1.102 1.0 31360 1.00 1.00
- fourwf%dfpt_cgwf 10.438 9.7 10.456 9.7 42540 1.00 1.00
- subtotal 97.946 91.4 97.948 91.3 1.00 1.00
Partitioning of getghc
- getghc 61.346 57.2 61.366 57.2 225134 1.00 1.00
- fourwf%getghc 54.897 51.2 55.007 51.3 225134 1.00 1.00
- nonlop%getghc 4.286 4.0 4.311 4.0 225134 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 2.164 2.0 2.048 1.9 -1 1.06 1.06
- subtotal 61.346 57.2 61.366 57.2 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 73.624 68.7 73.763 68.8 333090 1.00 1.00
- fourwf%getghc 54.897 51.2 55.007 51.3 225134 1.00 1.00
- fourwf%vtowfk 0.099 0.1 0.100 0.1 800 1.00 1.00
- fourwf%dfpt_cgwf 10.438 9.7 10.456 9.7 42540 1.00 1.00
- fourwf%dfpt_accrho%dfpt_vtowfk 8.048 7.5 8.059 7.5 63592 1.00 1.00
- fourwf%mkrho2 0.141 0.1 0.142 0.1 1024 1.00 1.00
- subtotal 73.624 68.7 73.763 68.8 1.00 1.00
Partitioning of mkrho (upwards partitioning)
- mkrho 0.157 0.1 0.157 0.1 4 1.00 1.00
- mkrho%respfn 0.157 0.1 0.157 0.1 4 1.00 1.00
- subtotal 0.157 0.1 0.157 0.1 1.00 1.00
Partitioning of inwffil
- inwffil 0.019 0.0 0.019 0.0 2 1.00 1.00
- subtotal 0.019 0.0 0.019 0.0 1.00 1.00
Partitioning of newkpt
- newkpt 0.019 0.0 0.019 0.0 2 1.00 1.00
- subtotal 0.019 0.0 0.019 0.0 1.00 1.00
Partitioning of newvtr
- newvtr 0.026 0.0 0.026 0.0 24 1.00 1.00
- subtotal 0.026 0.0 0.026 0.0 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 0.127 0.1 0.127 0.1 695 1.00 1.00
- fourdp%(other) 0.127 0.1 0.127 0.1 695 1.00 1.00
- subtotal 0.127 0.1 0.127 0.1 1.00 1.00
Partitioning of afterscfloop
- afterscfloop 0.020 0.0 0.020 0.0 2 1.00 1.00
- subtotal 0.020 0.0 0.020 0.0 1.00 1.00
Partitioning of forstr
- forstr 0.020 0.0 0.020 0.0 1 1.00 1.00
- subtotal 0.020 0.0 0.020 0.0 1.00 1.00
Partitioning of forstrnps
- forstrnps 0.002 0.0 0.002 0.0 1 1.00 1.00
- subtotal 0.002 0.0 0.002 0.0 1.00 1.00
Partitioning of outscfcv
- outscfcv 0.074 0.1 0.082 0.1 2 0.90 0.90
- outscfcv(output GSR) 0.072 0.1 0.080 0.1 2 0.90 0.90
- subtotal 0.074 0.1 0.082 0.1 0.90 0.90
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.151 0.1 0.132 0.1 186354 1.14 1.14
-
- forstrnps:synchr 0.000 0.0 0.000 0.0 2 0.74 0.74
- mkrho :MPIrhor 0.000 0.0 0.000 0.0 4 0.99 0.99
- subtotal 0.000 0.0 0.000 0.0 0.93 0.93
Additional information
- timana(1) 0.000 0.0 0.000 0.0 1 0.92 0.92
- total timab 2.567 2.4 2.567 2.4 1894318 1.00 1.00
- fourwf 73.624 68.7 73.763 68.8 333090 1.00 1.00
- mklocl(2) 0.001 0.0 0.001 0.0 1 1.00 1.00
- nonlop(forstr) 0.001 0.0 0.001 0.0 32 1.00 1.00
- nonlop(dyfrnl) 0.056 0.1 0.056 0.1 1920 1.00 1.00
- nonlop(ddk) 1.097 1.0 1.102 1.0 31360 1.00 1.00
- nonlop(total) 6.919 6.5 6.959 6.5 319466 0.99 0.99
- fourwf%(G->r) 8.048 7.5 8.059 7.5 63592 1.00 1.00
- read_rho 0.001 0.0 0.001 0.0 1 1.00 1.00
timana : in multi dataset mode, the more detailed analysis is not done.
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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= 107.2 wall= 107.3
================================================================================
Calculation completed.
.Delivered 263 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 107.2 wall= 107.3
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