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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t85-t86-t87-t88-t89/t85.abi
- output file -> t85.abo
- root for input files -> t85i
- root for output files -> t85o
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 = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 29
mpw = 78 nfft = 1728 nkpt = 29
================================================================================
P This job should need less than 2.225 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 512
- mkqmem = 512 mk1mem = 512 mpw = 80
nfft = 1728 nkpt = 512
================================================================================
P This job should need less than 12.537 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.127 Mbytes ; DEN or POT disk file : 0.015 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 = 7 lmnmax = 6 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 512
- mkqmem = 512 mk1mem = 512 mpw = 80
nfft = 1728 nkpt = 512
================================================================================
P This job should need less than 12.634 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.127 Mbytes ; DEN or POT disk file : 0.015 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 = 6 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 512
- mkqmem = 512 mk1mem = 512 mpw = 80
nfft = 1728 nkpt = 512
================================================================================
P This job should need less than 12.634 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.127 Mbytes ; DEN or POT disk file : 0.015 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 = 6 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 512
- mkqmem = 512 mk1mem = 512 mpw = 80
nfft = 1728 nkpt = 512
================================================================================
P This job should need less than 12.634 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.127 Mbytes ; DEN or POT disk file : 0.015 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 = 6 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 512
- mkqmem = 512 mk1mem = 512 mpw = 80
nfft = 1728 nkpt = 512
================================================================================
P This job should need less than 12.634 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.127 Mbytes ; DEN or POT disk file : 0.015 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 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 512
- mkqmem = 512 mk1mem = 512 mpw = 80
nfft = 1728 nkpt = 512
================================================================================
P This job should need less than 12.634 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.127 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 8 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 512
- mkqmem = 512 mk1mem = 512 mpw = 80
nfft = 1728 nkpt = 512
================================================================================
P This job should need less than 12.634 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.127 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 9 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 9 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 512
- mkqmem = 512 mk1mem = 512 mpw = 80
nfft = 1728 nkpt = 512
================================================================================
P This job should need less than 12.634 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.127 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00 Bohr
amu 2.69815390E+01
ecut 6.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
getwfk8 1
getwfk9 1
istwfk1 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0
istwfk2 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk3 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk4 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk5 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk6 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk7 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk8 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk9 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2 3 4 5 6 7 8 9
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 3
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 3
kptopt8 3
kptopt9 3
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 4.24264069E+01
P mkmem1 29
P mkmem2 512
P mkmem3 512
P mkmem4 512
P mkmem5 512
P mkmem6 512
P mkmem7 512
P mkmem8 512
P mkmem9 512
P mkqmem1 29
P mkqmem2 512
P mkqmem3 512
P mkqmem4 512
P mkqmem5 512
P mkqmem6 512
P mkqmem7 512
P mkqmem8 512
P mkqmem9 512
P mk1mem1 29
P mk1mem2 512
P mk1mem3 512
P mk1mem4 512
P mk1mem5 512
P mk1mem6 512
P mk1mem7 512
P mk1mem8 512
P mk1mem9 512
natom 1
nband1 5
nband2 5
nband3 5
nband4 5
nband5 5
nband6 5
nband7 5
nband8 5
nband9 5
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
nbdbuf5 2
nbdbuf6 2
nbdbuf7 2
nbdbuf8 2
nbdbuf9 2
ndtset 9
ngfft 12 12 12
nkpt1 29
nkpt2 512
nkpt3 512
nkpt4 512
nkpt5 512
nkpt6 512
nkpt7 512
nkpt8 512
nkpt9 512
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 1
nqpt8 1
nqpt9 1
nstep 50
nsym 48
ntypat 1
occ1 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
occ2 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ3 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ4 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ5 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ6 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ7 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ8 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ9 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 1
optdriver7 1
optdriver8 1
optdriver9 1
prtpot 1
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 0
prtwf7 0
prtwf8 0
prtwf9 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt5 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt6 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt7 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt8 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt9 -2.50000000E-01 5.00000000E-01 2.50000000E-01
rfphon1 0
rfphon2 1
rfphon3 1
rfphon4 1
rfphon5 1
rfphon6 1
rfphon7 1
rfphon8 1
rfphon9 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-07
tolvrs3 1.00000000E-07
tolvrs4 1.00000000E-07
tolvrs5 1.00000000E-07
tolvrs6 1.00000000E-07
tolvrs7 1.00000000E-07
tolvrs8 1.00000000E-07
tolvrs9 1.00000000E-07
tolwfr1 1.00000000E-14
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
tolwfr8 0.00000000E+00
tolwfr9 0.00000000E+00
tsmear 4.00000000E-02 Hartree
typat 1
wtk1 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
0.04688 0.09375 0.04688 0.02344 0.01172
wtk2 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk3 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk4 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk5 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk6 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk7 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk8 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk9 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 29, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 78, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05208
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
pspatm: atomic psp has been read and splines computed
1.58563817E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.244 74.168
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -3.2695683825168 -3.270E+00 1.540E-02 1.981E-01
ETOT 2 -3.2697211334858 -1.528E-04 5.902E-04 7.282E-03
ETOT 3 -3.2697267048838 -5.571E-06 9.745E-05 8.135E-05
ETOT 4 -3.2697267980869 -9.320E-08 2.536E-04 2.814E-07
ETOT 5 -3.2697267982608 -1.739E-10 1.696E-05 1.974E-09
ETOT 6 -3.2697267982617 -8.757E-13 2.383E-05 6.069E-12
ETOT 7 -3.2697267982611 5.644E-13 2.909E-06 3.390E-14
ETOT 8 -3.2697267982610 9.459E-14 2.761E-06 1.095E-16
ETOT 9 -3.2697267982610 7.105E-15 2.812E-06 4.997E-18
ETOT 10 -3.2697267982610 1.643E-14 2.636E-06 2.601E-20
ETOT 11 -3.2697267982610 -4.441E-15 2.703E-06 1.696E-23
ETOT 12 -3.2697267982610 -2.220E-15 2.517E-06 3.370E-23
ETOT 13 -3.2697267982610 5.329E-15 2.588E-06 2.588E-23
ETOT 14 -3.2697267982610 -1.110E-14 2.398E-06 3.767E-22
ETOT 15 -3.2697267982610 6.217E-15 2.466E-06 8.347E-23
ETOT 16 -3.2697267982610 2.665E-15 2.277E-06 4.933E-22
ETOT 17 -3.2697267982610 -1.155E-14 2.340E-06 1.862E-22
ETOT 18 -3.2697267982610 1.066E-14 2.153E-06 1.476E-22
ETOT 19 -3.2697267982610 1.332E-14 2.210E-06 1.271E-22
ETOT 20 -3.2697267982610 -1.421E-14 2.028E-06 1.840E-22
ETOT 21 -3.2697267982610 -1.554E-14 2.078E-06 1.017E-22
ETOT 22 -3.2697267982610 2.354E-14 1.901E-06 3.944E-23
ETOT 23 -3.2697267982610 -8.438E-15 1.946E-06 1.021E-22
ETOT 24 -3.2697267982610 -1.732E-14 1.776E-06 1.398E-22
ETOT 25 -3.2697267982610 2.265E-14 1.815E-06 2.823E-23
ETOT 26 -3.2697267982610 -9.326E-15 1.652E-06 8.500E-23
ETOT 27 -3.2697267982610 -1.510E-14 1.686E-06 8.360E-23
ETOT 28 -3.2697267982610 4.441E-15 1.531E-06 8.425E-23
ETOT 29 -3.2697267982610 -2.665E-15 1.560E-06 1.897E-22
ETOT 30 -3.2697267982610 9.326E-15 1.414E-06 3.623E-22
ETOT 31 -3.2697267982610 0.000E+00 1.439E-06 4.644E-22
ETOT 32 -3.2697267982610 2.220E-15 1.302E-06 6.772E-22
ETOT 33 -3.2697267982610 -7.550E-15 1.324E-06 1.194E-21
ETOT 34 -3.2697267982610 -7.105E-15 1.195E-06 9.213E-22
ETOT 35 -3.2697267982610 7.550E-15 1.214E-06 1.074E-21
ETOT 36 -3.2697267982610 2.087E-14 1.094E-06 1.105E-21
ETOT 37 -3.2697267982610 -1.688E-14 1.110E-06 1.178E-21
ETOT 38 -3.2697267982610 9.326E-15 9.996E-07 1.047E-21
ETOT 39 -3.2697267982610 -1.510E-14 1.013E-06 1.005E-21
ETOT 40 -3.2697267982610 1.155E-14 9.108E-07 1.420E-21
ETOT 41 -3.2697267982610 7.994E-15 9.220E-07 9.507E-23
ETOT 42 -3.2697267982610 -1.599E-14 8.282E-07 9.418E-22
ETOT 43 -3.2697267982610 -2.665E-15 8.376E-07 1.256E-21
ETOT 44 -3.2697267982610 1.243E-14 7.517E-07 1.305E-21
ETOT 45 -3.2697267982610 -7.550E-15 7.597E-07 2.189E-21
ETOT 46 -3.2697267982610 -2.665E-15 6.810E-07 1.045E-21
ETOT 47 -3.2697267982610 4.441E-15 6.878E-07 2.250E-22
ETOT 48 -3.2697267982610 1.332E-14 6.161E-07 4.262E-23
ETOT 49 -3.2697267982610 -1.776E-14 6.218E-07 5.636E-25
ETOT 50 -3.2697267982610 8.438E-15 5.566E-07 2.260E-23
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.15289603E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.15289603E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.15289603E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 50 was not enough SCF cycles to converge;
maximum residual= 5.566E-07 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7500000, 3.7500000, ]
- [ 3.7500000, 0.0000000, 3.7500000, ]
- [ 3.7500000, 3.7500000, 0.0000000, ]
lattice_lengths: [ 5.30330, 5.30330, 5.30330, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0546875E+02
convergence: {deltae: 8.438E-15, res2: 2.260E-23, residm: 5.566E-07, diffor: null, }
etotal : -3.26972680E+00
entropy : 0.00000000E+00
fermie : 2.62525698E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.15289603E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.15289603E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.15289603E-04, ]
pressure_GPa: 6.3340E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91797543
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.182E-10; max= 55.658E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.500000000000 7.500000000000 7.500000000000 bohr
= 3.968829064425 3.968829064425 3.968829064425 angstroms
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.26253 Average Vxc (hartree)= -0.38241
Eigenvalues (hartree) for nkpt= 29 k points:
kpt# 1, nband= 5, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.16101 0.75164 0.75171 0.75171 0.81447
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000
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 : 8.81057777348669E-01
hartree : 4.26073682858410E-03
xc : -2.05911691231127E+00
Ewald energy : -2.75091724446829E+00
psp_core : 1.50341989301425E-01
local_psp : 1.27597888047007E-01
non_local_psp : 3.85623735703771E-01
internal : -3.26115202955011E+00
'-kT*entropy' : -8.57476871091891E-03
total_energy : -3.26972679826102E+00
total_energy_eV : -8.89737910248095E+01
band_energy : 2.90682605756507E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.15289603E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.15289603E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.15289603E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.3340E+00 GPa]
- sigma(1 1)= -6.33403773E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.33403773E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.33403773E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 512, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05208
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 164 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -0.14707429015140 -1.023E+01 2.031E-01 3.909E+00
ETOT 2 -0.15320744405089 -6.133E-03 6.407E-03 3.447E-02
ETOT 3 -0.15332415728979 -1.167E-04 1.250E-04 4.756E-04
ETOT 4 -0.15332569144109 -1.534E-06 4.608E-04 1.365E-06
ETOT 5 -0.15332568526888 6.172E-09 1.597E-05 2.876E-09
At SCF step 5 vres2 = 2.88E-09 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.864E-09; max= 15.967E-06
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.31070657E+00 eigvalue= -3.90502209E-01 local= -4.44795033E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.27412857E+01 Hartree= 2.95594744E-01 xc= -2.62238916E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.97310134E-01 enl0= 6.13562578E+00 enl1= -3.32179224E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.02380909E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.38344338E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= -0.1533256853E+00 Ha. Also 2DEtotal= -0.417220407745E+01 eV
(2DErelax= -1.0238090895E+01 Ha. 2DEnonrelax= 1.0084765210E+01 Ha)
( non-var. 2DEtotal : -1.5355312273E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.0338018626 0.0000000000
1 1 2 1 -0.0169009313 0.0000000000
1 1 3 1 -0.0169009313 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
2 1 1 1 -0.0169009313 0.0000000000
2 1 2 1 -0.0338018626 0.0000000000
2 1 3 1 -0.0169009313 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
3 1 1 1 -0.0169009313 0.0000000000
3 1 2 1 -0.0169009313 0.0000000000
3 1 3 1 -0.0338018626 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 512, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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= 0.2500 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 1.96751
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
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
================================================================================
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 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 288 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.9002735342294 -2.293E+01 3.150E+00 9.150E+03
ETOT 2 1.1073655916836 -4.793E+00 2.395E+00 1.187E+03
ETOT 3 0.39912304939436 -7.082E-01 1.214E-01 1.065E-01
ETOT 4 0.39904415158961 -7.890E-05 4.264E-02 1.593E-04
ETOT 5 0.39904377142235 -3.802E-07 7.867E-03 9.165E-06
ETOT 6 0.39904376179224 -9.630E-09 3.226E-04 1.287E-07
ETOT 7 0.39904376170896 -8.328E-11 5.430E-04 8.544E-10
At SCF step 7 vres2 = 8.54E-10 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.953E-08; max= 54.302E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.70294240E+00 eigvalue= -5.45625002E-01 local= -5.59660385E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.88023731E+01 Hartree= 1.63035311E+01 xc= -1.31796777E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.60846830E+00 enl0= 7.27512893E+00 enl1= -2.80573699E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.84298689E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 1.94139887E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.45042751E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.3990437617E+00 Ha. Also 2DEtotal= 0.108585329768E+02 eV
(2DErelax= -2.8429868889E+01 Ha. 2DEnonrelax= 2.8828912651E+01 Ha)
( non-var. 2DEtotal : 3.9904115381E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -0.10005587091176 -1.051E+01 5.876E+00 5.858E+00
ETOT 2 -0.10578340337597 -5.728E-03 1.042E-01 4.190E-01
ETOT 3 -0.10605197019541 -2.686E-04 2.622E-01 5.711E-02
ETOT 4 -0.10608607007231 -3.410E-05 3.170E-02 1.814E-03
ETOT 5 -0.10608721782373 -1.148E-06 2.293E-02 5.048E-07
ETOT 6 -0.10608721846532 -6.416E-10 4.644E-03 7.501E-10
At SCF step 6 vres2 = 7.50E-10 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.549E-07; max= 46.437E-04
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.68006142E+00 eigvalue= -4.24403445E-01 local= -4.70959901E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.02645501E+01 Hartree= 3.53040390E-01 xc= -3.29706271E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.53269556E-01 enl0= 6.39748201E+00 enl1= -3.13048407E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.05201459E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 6.92204263E-01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.41973446E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= -0.1060872185E+00 Ha. Also 2DEtotal= -0.288678002430E+01 eV
(2DErelax= -1.0520145888E+01 Ha. 2DEnonrelax= 1.0414058669E+01 Ha)
( non-var. 2DEtotal : -1.0608660052E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.8848700463 0.0000000320
1 1 2 1 0.0299538618 -0.0000000000
1 1 3 1 0.0299538618 -0.0000000000
2 1 1 1 0.0299538618 -0.0000000000
2 1 2 1 0.0599077235 0.0000000000
2 1 3 1 0.0299538618 0.0000000000
3 1 1 1 0.0299538618 -0.0000000000
3 1 2 1 0.0299538618 0.0000000000
3 1 3 1 0.0599077235 -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 0.0167960492 0.0000000006
1 1 2 1 -0.0146659968 -0.0000000006
1 1 3 1 -0.0146659968 -0.0000000006
2 1 1 1 -0.0146659968 -0.0000000006
2 1 2 1 0.0167960492 0.0000000006
2 1 3 1 0.0146659968 0.0000000006
3 1 1 1 -0.0146659968 -0.0000000006
3 1 2 1 0.0146659968 0.0000000006
3 1 3 1 0.0167960492 0.0000000006
Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.00000
Phonon energies in Hartree :
2.081046E-04 2.081046E-04 9.684319E-04
Phonon frequencies in cm-1 :
- 4.567369E+01 4.567369E+01 2.125462E+02
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 512, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 1.88496
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
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
================================================================================
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 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 288 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.7360651115236 -2.485E+01 1.514E+00 7.620E+02
ETOT 2 1.2324018457115 -1.504E+00 1.832E-01 1.057E+01
ETOT 3 1.2127991617750 -1.960E-02 3.071E-03 4.695E-03
ETOT 4 1.2127920301065 -7.132E-06 4.103E-04 8.609E-05
ETOT 5 1.2127918501835 -1.799E-07 3.072E-03 1.205E-06
ETOT 6 1.2127918478564 -2.327E-09 4.101E-04 1.341E-09
At SCF step 6 vres2 = 1.34E-09 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -69.440E-04; max= 41.014E-05
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.10429047E+01 eigvalue= -7.29464061E-01 local= -6.70492844E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.91056886E+01 Hartree= 1.20023975E+01 xc= -2.36553195E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.72154887E+00 enl0= 8.40860019E+00 enl1= -2.36453614E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.63755232E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 1.87294499E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.50603339E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.1212791848E+01 Ha. Also 2DEtotal= 0.330017445143E+02 eV
(2DErelax= -2.6375523227E+01 Ha. 2DEnonrelax= 2.7588315075E+01 Ha)
( non-var. 2DEtotal : 1.2127900932E+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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.58919586917392E-02 -1.091E+01 2.805E+00 1.854E+00
ETOT 2 1.38393135273454E-02 -2.053E-03 1.336E-02 1.041E-02
ETOT 3 1.38249274801829E-02 -1.439E-05 1.698E-01 1.132E-04
ETOT 4 1.38247234324922E-02 -2.040E-07 1.724E-03 1.626E-06
ETOT 5 1.38247202942345E-02 -3.138E-09 1.698E-01 8.319E-09
At SCF step 5 vres2 = 8.32E-09 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -24.913E-04; max= 16.976E-02
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.00386369E+00 eigvalue= -4.48778276E-01 local= -4.92262638E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 7.97119370E+00 Hartree= 4.52638273E-01 xc= -4.41313388E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.52840223E-01 enl0= 6.61748167E+00 enl1= -2.97994127E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.09141132E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.43680042E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.1382472029E-01 Ha. Also 2DEtotal= 0.376189770684E+00 eV
(2DErelax= -1.0914113172E+01 Ha. 2DEnonrelax= 1.0927937892E+01 Ha)
( non-var. 2DEtotal : 1.3828400693E-02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 1.9396794264 -0.0000000020
1 1 2 1 0.1093413035 0.0000000000
1 1 3 1 0.1093413035 0.0000000000
2 1 1 1 0.1093413035 0.0000000000
2 1 2 1 0.2186826069 0.0000000000
2 1 3 1 0.1093413035 0.0000000000
3 1 1 1 0.1093413035 0.0000000000
3 1 2 1 0.1093413035 0.0000000000
3 1 3 1 0.2186826069 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 0.0383708806 -0.0000000000
1 1 2 1 -0.0305954990 0.0000000000
1 1 3 1 -0.0305954990 0.0000000000
2 1 1 1 -0.0305954990 0.0000000000
2 1 2 1 0.0383708806 -0.0000000000
2 1 3 1 0.0305954990 -0.0000000000
3 1 1 1 -0.0305954990 0.0000000000
3 1 2 1 0.0305954990 -0.0000000000
3 1 3 1 0.0383708806 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
3.976010E-04 3.976010E-04 1.422765E-03
Phonon frequencies in cm-1 :
- 8.726333E+01 8.726333E+01 3.122608E+02
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 512, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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= 0.2500 0.2500 0.0000 ngfft= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 1.96843
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
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
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 0.250000 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 288 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3.3764965867406 -1.982E+01 4.835E-01 4.004E+03
ETOT 2 0.55269560976471 -2.824E+00 3.349E-02 4.004E+02
ETOT 3 0.24239275376238 -3.103E-01 8.944E-02 1.047E-01
ETOT 4 0.24231166852786 -8.109E-05 1.239E-03 4.049E-04
ETOT 5 0.24231121780392 -4.507E-07 8.943E-02 2.492E-06
ETOT 6 0.24231120510355 -1.270E-08 3.811E-05 3.497E-08
At SCF step 6 vres2 = 3.50E-08 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -92.592E-04; max= 38.113E-06
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.64064157E+00 eigvalue= -5.28904726E-01 local= -5.51905575E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.75365155E+01 Hartree= 1.10374118E+01 xc= -1.16922265E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.30562342E+00 enl0= 7.19147502E+00 enl1= -2.83760401E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.29545869E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 1.39049397E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.46272406E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.2423112051E+00 Ha. Also 2DEtotal= 0.659362321565E+01 eV
(2DErelax= -2.2954586897E+01 Ha. 2DEnonrelax= 2.3196898102E+01 Ha)
( non-var. 2DEtotal : 2.4062029049E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.6281635859 0.0000000000
1 1 2 1 0.5473077965 0.0000000000
1 1 3 1 0.0808557893 0.0000000000
2 1 1 1 0.5473077965 0.0000000000
2 1 2 1 0.6281635859 0.0000000000
2 1 3 1 0.0808557893 0.0000000000
3 1 1 1 0.0808557893 0.0000000000
3 1 2 1 0.0808557893 0.0000000000
3 1 3 1 0.1617115787 -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 0.0057497450 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.0057497450 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0389196655 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.00000
Phonon energies in Hartree :
3.419093E-04 3.419093E-04 8.895516E-04
Phonon frequencies in cm-1 :
- 7.504041E+01 7.504041E+01 1.952340E+02
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 512, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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 0.2500 0.0000 ngfft= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 1.88399
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
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= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.1770211871194 -2.260E+01 4.564E+00 6.231E+02
ETOT 2 0.99107577232738 -1.186E+00 6.016E-01 1.090E+01
ETOT 3 0.97230997667224 -1.877E-02 2.883E+00 5.806E-03
ETOT 4 0.97230210811016 -7.869E-06 6.787E-02 6.581E-05
ETOT 5 0.97230196548959 -1.426E-07 2.864E+00 1.829E-06
ETOT 6 0.97230196169849 -3.791E-09 7.241E-03 9.681E-09
At SCF step 6 vres2 = 9.68E-09 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -19.484E-04; max= 72.408E-04
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.10112626E+01 eigvalue= -7.04987889E-01 local= -6.60413266E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.37643786E+01 Hartree= 9.71815784E+00 xc= -2.17371677E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.25814867E+00 enl0= 8.30391086E+00 enl1= -2.38528911E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.38086270E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 1.60444984E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.51827685E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.9723019617E+00 Ha. Also 2DEtotal= 0.264576819076E+02 eV
(2DErelax= -2.3808627012E+01 Ha. 2DEnonrelax= 2.4780928973E+01 Ha)
( non-var. 2DEtotal : 9.7229413127E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.81870467427483 -1.544E+01 9.320E-01 1.760E+02
ETOT 2 0.46970282492090 -3.490E-01 6.870E-01 3.355E+00
ETOT 3 0.46405458057086 -5.648E-03 1.338E-01 5.074E-03
ETOT 4 0.46404493934451 -9.641E-06 1.112E-01 5.854E-05
ETOT 5 0.46404481182657 -1.275E-07 3.664E-02 5.260E-07
ETOT 6 0.46404481044245 -1.384E-09 2.458E-02 2.691E-09
At SCF step 6 vres2 = 2.69E-09 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -25.881E-04; max= 24.576E-03
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.00258558E+01 eigvalue= -5.74995690E-01 local= -5.73438260E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -4.60670183E+00 Hartree= 3.69532467E+00 xc= -1.19764856E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.14630749E+00 enl0= 7.43269329E+00 enl1= -2.69796064E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.57931538E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 7.13537952E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.47973799E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.4640448104E+00 Ha. Also 2DEtotal= 0.126273014652E+02 eV
(2DErelax= -1.5793153797E+01 Ha. 2DEnonrelax= 1.6257198608E+01 Ha)
( non-var. 2DEtotal : 4.6404449042E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.000000
Perturbation : displacement of atom 1 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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.25453132432977 -1.227E+01 4.557E+00 3.898E+00
ETOT 2 0.24331833932525 -1.121E-02 9.745E-02 4.501E-02
ETOT 3 0.24321358055308 -1.048E-04 2.066E-01 3.797E-04
ETOT 4 0.24321282195273 -7.586E-07 1.761E-03 6.672E-06
ETOT 5 0.24321280728782 -1.466E-08 1.546E-02 8.128E-08
At SCF step 5 vres2 = 8.13E-08 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -25.940E-04; max= 15.459E-03
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.52640178E+00 eigvalue= -5.01345575E-01 local= -5.29161267E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 3.70229398E+00 Hartree= 1.09359479E+00 xc= -7.60563774E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.21776958E+00 enl0= 6.99403638E+00 enl1= -2.82588510E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.22782765E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 3.09300810E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.44907178E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.2432128073E+00 Ha. Also 2DEtotal= 0.661815705878E+01 eV
(2DErelax= -1.2278276493E+01 Ha. 2DEnonrelax= 1.2521489300E+01 Ha)
( non-var. 2DEtotal : 2.4321080064E-01 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 1.5722501305 -0.0000000526
1 1 2 1 0.4410705704 -0.0000009913
1 1 3 1 0.1216009062 0.0000000000
2 1 1 1 0.4410616136 0.0000009310
2 1 2 1 0.9364773243 -0.0000000123
2 1 3 1 0.1216009062 -0.0000000000
3 1 1 1 0.1216009062 0.0000000000
3 1 2 1 0.1216009062 -0.0000000000
3 1 3 1 0.2432018124 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 0.0332408370 -0.0000000001
1 1 2 1 -0.0245936615 0.0000000001
1 1 3 1 -0.0113027869 0.0000000349
2 1 1 1 -0.0245936615 0.0000000001
2 1 2 1 0.0332408370 -0.0000000001
2 1 3 1 0.0113027869 -0.0000000349
3 1 1 1 -0.0113024684 -0.0000000335
3 1 2 1 0.0113024684 0.0000000335
3 1 3 1 0.0559583614 -0.0000000022
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.00000
Phonon energies in Hartree :
4.192989E-04 9.117304E-04 1.217517E-03
Phonon frequencies in cm-1 :
- 9.202547E+01 2.001017E+02 2.672141E+02
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 512, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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= -0.2500 0.2500 0.0000 ngfft= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 1.97214
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
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= 3 ipert= 1
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.1174519427323 -1.712E+01 8.413E-01 4.320E+02
ETOT 2 1.4745512693094 -6.429E-01 9.047E-03 1.447E+01
ETOT 3 1.4544617167208 -2.009E-02 6.572E-02 7.447E-03
ETOT 4 1.4544501992584 -1.152E-05 4.051E-06 6.650E-05
ETOT 5 1.4544500232765 -1.760E-07 6.585E-02 2.025E-06
ETOT 6 1.4544500189604 -4.316E-09 1.211E-08 1.353E-08
At SCF step 6 vres2 = 1.35E-08 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -26.042E-04; max= 12.108E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.00646598E+01 eigvalue= -5.91497792E-01 local= -5.82056111E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -8.79584892E+00 Hartree= 5.44461442E+00 xc= -1.33972139E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.50193375E+00 enl0= 7.52283635E+00 enl1= -2.67686672E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.77822522E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 9.25005989E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.39325567E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.1454450019E+01 Ha. Also 2DEtotal= 0.395775977711E+02 eV
(2DErelax= -1.7782252154E+01 Ha. 2DEnonrelax= 1.9236702173E+01 Ha)
( non-var. 2DEtotal : 1.4544441028E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.250000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 288 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.37474697832071 -1.084E+01 5.414E-01 2.467E+00
ETOT 2 0.37148121778721 -3.266E-03 1.254E-03 2.968E-02
ETOT 3 0.37141720733897 -6.401E-05 1.207E-02 7.985E-04
ETOT 4 0.37141649080844 -7.165E-07 1.590E-02 3.549E-05
ETOT 5 0.37141656688583 7.608E-08 1.136E-01 1.254E-07
ETOT 6 0.37141660856187 4.168E-08 1.607E-01 9.393E-10
At SCF step 6 vres2 = 9.39E-10 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.601E-05; max= 16.071E-02
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.00998138E+00 eigvalue= -4.55538095E-01 local= -4.94175917E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.06205808E+00 Hartree= 4.72922560E-01 xc= -4.07708301E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.28362241E-01 enl0= 6.64097425E+00 enl1= -2.97553938E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.08461009E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 1.42330337E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.41249849E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.3714166086E+00 Ha. Also 2DEtotal= 0.101067599076E+02 eV
(2DErelax= -1.0846100877E+01 Ha. 2DEnonrelax= 1.1217517486E+01 Ha)
( non-var. 2DEtotal : 3.7084961088E-01 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 1.4415420103 -0.0000007413
1 1 2 1 0.0810155233 0.0000007413
1 1 3 1 0.1854247787 0.0000000000
2 1 1 1 0.0810155233 0.0000007413
2 1 2 1 1.4415420103 -0.0000007413
2 1 3 1 0.1854247787 -0.0000000000
3 1 1 1 0.1854247787 0.0000000000
3 1 2 1 0.1854247787 -0.0000000000
3 1 3 1 0.3708495574 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 0.0549671561 -0.0000000527
1 1 2 1 -0.0417813941 0.0000000527
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 -0.0417813941 0.0000000527
2 1 2 1 0.0549671561 -0.0000000527
2 1 3 1 0.0000000000 -0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 -0.0000000000
3 1 3 1 0.0475424980 0.0000000000
Phonon wavevector (reduced coordinates) : -0.25000 0.25000 0.00000
Phonon energies in Hartree :
5.177728E-04 9.831677E-04 1.402519E-03
Phonon frequencies in cm-1 :
- 1.136380E+02 2.157804E+02 3.078174E+02
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 512, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 1.88883
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
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
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 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 288 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.2688554539863 -1.995E+01 2.464E+01 2.131E+02
ETOT 2 0.74507853945607 -5.238E-01 1.390E-01 8.663E-01
ETOT 3 0.74374268081655 -1.336E-03 6.859E-01 2.427E-03
ETOT 4 0.74374119822007 -1.483E-06 3.673E-02 1.568E-05
ETOT 5 0.74374134567280 1.475E-07 6.863E-01 1.314E-07
ETOT 6 0.74374140653308 6.086E-08 1.272E-02 1.367E-09
At SCF step 6 vres2 = 1.37E-09 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -20.819E-03; max= 12.718E-03
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.10978619E+01 eigvalue= -7.06179592E-01 local= -6.56150957E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.68911691E+01 Hartree= 6.62874455E+00 xc= -1.97133272E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.73939161E+00 enl0= 8.25237292E+00 enl1= -2.40650725E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.04768926E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.53519809E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.7437414065E+00 Ha. Also 2DEtotal= 0.202382329057E+02 eV
(2DErelax= -2.0476892566E+01 Ha. 2DEnonrelax= 2.1220633973E+01 Ha)
( non-var. 2DEtotal : 7.4251314851E-01 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 1.3620455165 0.0000000000
1 1 2 1 1.1144955629 0.0000000000
1 1 3 1 0.2475499536 0.0000000000
2 1 1 1 1.1144955629 0.0000000000
2 1 2 1 1.3620455165 0.0000000000
2 1 3 1 0.2475499536 0.0000000000
3 1 1 1 0.2475499536 0.0000000000
3 1 2 1 0.2475499536 0.0000000000
3 1 3 1 0.4950999071 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 0.0176035523 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.0176035523 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0792530178 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
5.982556E-04 5.982556E-04 1.269388E-03
Phonon frequencies in cm-1 :
- 1.313019E+02 1.313019E+02 2.785985E+02
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 1, nkpt: 512, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+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= -0.2500 0.5000 0.2500 ngfft= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 1.89270
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al-psval.psp8
- Al ONCVPSP r_core= 1.77 1.77 1.71
- 13.00000 3.00000 150709 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 0.65000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 5.28546056
--- l ekb(1:nproj) -->
0 5.190663 0.741808
1 7.659439 0.819933
2 -21.179474 -1.097800
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
================================================================================
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 9, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.7781238074954 -1.702E+01 6.142E-01 1.072E+02
ETOT 2 1.4723344135242 -3.058E-01 5.584E-03 2.862E-01
ETOT 3 1.4720606202059 -2.738E-04 2.359E-05 2.683E-03
ETOT 4 1.4720545179222 -6.102E-06 1.035E-06 5.713E-05
ETOT 5 1.4720543687691 -1.492E-07 1.356E-08 3.170E-07
ETOT 6 1.4720543681040 -6.652E-10 1.346E-09 9.859E-10
At SCF step 6 vres2 = 9.86E-10 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.957E-13; max= 13.461E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.04851860E+01 eigvalue= -6.38454837E-01 local= -6.10692266E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.44127312E+00 Hartree= 4.56561308E+00 xc= -1.55392656E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.75718015E+00 enl0= 7.81961242E+00 enl1= -2.52153030E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.73282886E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 9.10748618E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.42263423E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.1472054368E+01 Ha. Also 2DEtotal= 0.400566364733E+02 eV
(2DErelax= -1.7328288570E+01 Ha. 2DEnonrelax= 1.8800342938E+01 Ha)
( non-var. 2DEtotal : 1.4720548590E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) -0.250000 0.500000 0.250000
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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 9, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-07, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.3601527812977 -1.939E+01 1.755E-01 1.527E+02
ETOT 2 0.92173224077897 -4.384E-01 1.153E-02 3.997E-01
ETOT 3 0.92143472967141 -2.975E-04 1.039E-05 1.862E-03
ETOT 4 0.92143254745337 -2.182E-06 8.332E-07 1.287E-05
ETOT 5 0.92143252133135 -2.612E-08 1.745E-09 8.011E-08
At SCF step 5 vres2 = 8.01E-08 < tolvrs= 1.00E-07 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.707E-12; max= 17.451E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.10503957E+01 eigvalue= -7.01518966E-01 local= -6.53481862E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.57455857E+01 Hartree= 6.06631115E+00 xc= -1.98704992E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.70689208E+00 enl0= 8.23091310E+00 enl1= -2.39166153E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.98310765E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -4.48303992E+00 fr.nonlo= 1.66287131E+01 Ewald= 1.19443171E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.51110071E+01 frxc 2 = 3.17735259E+01
Resulting in :
2DEtotal= 0.9214325213E+00 Ha. Also 2DEtotal= 0.250734540390E+02 eV
(2DErelax= -1.9831076529E+01 Ha. 2DEnonrelax= 2.0752509050E+01 Ha)
( non-var. 2DEtotal : 9.2140853024E-01 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 1.4483040755 0.0000000030
1 1 2 1 0.8220479252 0.0000000010
1 1 3 1 0.6262561503 0.0000000020
2 1 1 1 0.8220479252 0.0000000010
2 1 2 1 1.6440958503 0.0000000020
2 1 3 1 0.8220479252 0.0000000010
3 1 1 1 0.6262561503 0.0000000020
3 1 2 1 0.8220479252 0.0000000010
3 1 3 1 1.4483040755 0.0000000030
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 0.0584567413 0.0000000001
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.0445337707 0.0000000001
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0584567413 0.0000000001
Phonon wavevector (reduced coordinates) : -0.25000 0.50000 0.25000
Phonon energies in Hartree :
9.515494E-04 1.090194E-03 1.090194E-03
Phonon frequencies in cm-1 :
- 2.088409E+02 2.392700E+02 2.392700E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00 Bohr
amu 2.69815390E+01
ecut 6.00000000E+00 Hartree
etotal1 -3.2697267983E+00
etotal2 -1.5332568527E-01
etotal3 -1.0608721847E-01
etotal4 1.3824720294E-02
etotal5 2.4231120510E-01
etotal6 2.4321280729E-01
etotal7 3.7141660856E-01
etotal8 7.4374140653E-01
etotal9 9.2143252133E-01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
getwfk8 1
getwfk9 1
istwfk1 2 0 0 0 3 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
7 0 0 0 0 0 0 0 0
istwfk2 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk3 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk4 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk5 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk6 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk7 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk8 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk9 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 0 0 1 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2 3 4 5 6 7 8 9
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-1.25000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt1 1
kptopt2 3
kptopt3 3
kptopt4 3
kptopt5 3
kptopt6 3
kptopt7 3
kptopt8 3
kptopt9 3
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 4.24264069E+01
P mkmem1 29
P mkmem2 512
P mkmem3 512
P mkmem4 512
P mkmem5 512
P mkmem6 512
P mkmem7 512
P mkmem8 512
P mkmem9 512
P mkqmem1 29
P mkqmem2 512
P mkqmem3 512
P mkqmem4 512
P mkqmem5 512
P mkqmem6 512
P mkqmem7 512
P mkqmem8 512
P mkqmem9 512
P mk1mem1 29
P mk1mem2 512
P mk1mem3 512
P mk1mem4 512
P mk1mem5 512
P mk1mem6 512
P mk1mem7 512
P mk1mem8 512
P mk1mem9 512
natom 1
nband1 5
nband2 5
nband3 5
nband4 5
nband5 5
nband6 5
nband7 5
nband8 5
nband9 5
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
nbdbuf5 2
nbdbuf6 2
nbdbuf7 2
nbdbuf8 2
nbdbuf9 2
ndtset 9
ngfft 12 12 12
nkpt1 29
nkpt2 512
nkpt3 512
nkpt4 512
nkpt5 512
nkpt6 512
nkpt7 512
nkpt8 512
nkpt9 512
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 1
nqpt7 1
nqpt8 1
nqpt9 1
nstep 50
nsym 48
ntypat 1
occ1 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.800745 0.000000 0.000000 0.000000
1.999998 1.999983 0.000000 0.000000 0.000000
2.000000 0.001768 0.000050 0.000000 0.000000
1.999955 1.766928 0.039187 0.000000 0.000000
2.000000 1.313168 0.090828 0.000000 0.000000
1.998686 1.818882 0.015487 0.000003 0.000000
1.730121 1.730039 0.842016 0.060415 0.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ3 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ4 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ5 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ6 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ7 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ8 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ9 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 0.087391 0.000106 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
1.999909 1.960109 0.000000 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 1.656821 0.000000 0.000000 0.000000
2.000000 1.999926 0.000000 0.000000 0.000000
2.000000 1.721790 0.000000 0.000000 0.000000
2.000000 1.981537 0.000000 0.000000 0.000000
2.000000 1.990510 0.000407 0.000000 0.000000
1.988018 1.930728 1.264506 0.000000 0.000000
2.000000 0.561095 0.002032 0.000000 0.000000
2.000000 0.000336 0.000000 0.000000 0.000000
2.000000 0.000010 0.000000 0.000000 0.000000
2.000000 0.224739 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000 0.000000
2.000000 0.001930 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
optdriver4 1
optdriver5 1
optdriver6 1
optdriver7 1
optdriver8 1
optdriver9 1
prtpot 1
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 0
prtwf7 0
prtwf8 0
prtwf9 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt5 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt6 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt7 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt8 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt9 -2.50000000E-01 5.00000000E-01 2.50000000E-01
rfphon1 0
rfphon2 1
rfphon3 1
rfphon4 1
rfphon5 1
rfphon6 1
rfphon7 1
rfphon8 1
rfphon9 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
strten1 -2.1528960296E-04 -2.1528960296E-04 -2.1528960296E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
strten8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten9 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
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-07
tolvrs3 1.00000000E-07
tolvrs4 1.00000000E-07
tolvrs5 1.00000000E-07
tolvrs6 1.00000000E-07
tolvrs7 1.00000000E-07
tolvrs8 1.00000000E-07
tolvrs9 1.00000000E-07
tolwfr1 1.00000000E-14
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
tolwfr8 0.00000000E+00
tolwfr9 0.00000000E+00
tsmear 4.00000000E-02 Hartree
typat 1
wtk1 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
0.04688 0.09375 0.04688 0.02344 0.01172
wtk2 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk3 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk4 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk5 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk6 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk7 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk8 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
wtk9 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [5] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 37.0 wall= 37.1
================================================================================
Calculation completed.
.Delivered 15 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 37.0 wall= 37.1
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