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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t85-t86-t87-t88-t89-t90-t91-t92-t93-t94-t95/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 = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 44 nfft = 1000 nkpt = 8
================================================================================
P This job should need less than 1.609 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.056 Mbytes ; DEN or POT disk file : 0.010 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 = 3 lnmax = 3
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 51
nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 3.158 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.500 Mbytes ; DEN or POT disk file : 0.010 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 = 3 lnmax = 3
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 51
nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 3.215 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.500 Mbytes ; DEN or POT disk file : 0.010 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 = 3 lnmax = 3
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 51
nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 3.215 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.500 Mbytes ; DEN or POT disk file : 0.010 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 = -3 lmnmax = 3 lnmax = 3
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 51
nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 3.151 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.500 Mbytes ; DEN or POT disk file : 0.010 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.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
mpw = 44 nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 2.086 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.432 Mbytes ; DEN or POT disk file : 0.010 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 = -2 lmnmax = 3 lnmax = 3
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 51
nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 3.151 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.500 Mbytes ; DEN or POT disk file : 0.010 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 = -2 lmnmax = 3 lnmax = 3
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 51
nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 3.200 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.500 Mbytes ; DEN or POT disk file : 0.010 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 = -2 lmnmax = 3 lnmax = 3
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 51
nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 3.200 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.500 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 10 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 10 (RF).
intxc = 0 iscf = -3 lmnmax = 3 lnmax = 3
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 51
nfft = 1000 nkpt = 64
================================================================================
P This job should need less than 3.151 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.500 Mbytes ; DEN or POT disk file : 0.010 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
asr 0
chneut 0
ecut 4.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 6
getwfk8 6
getwfk9 6
getwfk10 6
get1den1 0
get1den2 0
get1den3 0
get1den4 0
get1den5 0
get1den6 0
get1den7 2
get1den8 3
get1den9 4
get1den10 5
iscf1 7
iscf2 7
iscf3 7
iscf4 7
iscf5 -3
iscf6 7
iscf7 -2
iscf8 -2
iscf9 -2
iscf10 -3
istwfk1 2 0 3 0 0 0 7 0
istwfk2 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk4 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk5 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk6 2 0 3 0 0 0 0 0 6 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 5 0 0 0 0 0
8 0 9 0 0 0 0 0 0 0
istwfk7 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk8 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk9 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk10 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 7
jdtset 1 2 3 4 5 6 7 8 9 10
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
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
kptopt10 3
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.12132034E+01
P mkmem1 8
P mkmem2 64
P mkmem3 64
P mkmem4 64
P mkmem5 64
P mkmem6 64
P mkmem7 64
P mkmem8 64
P mkmem9 64
P mkmem10 64
P mkqmem1 8
P mkqmem2 64
P mkqmem3 64
P mkqmem4 64
P mkqmem5 64
P mkqmem6 64
P mkqmem7 64
P mkqmem8 64
P mkqmem9 64
P mkqmem10 64
P mk1mem1 8
P mk1mem2 64
P mk1mem3 64
P mk1mem4 64
P mk1mem5 64
P mk1mem6 64
P mk1mem7 64
P mk1mem8 64
P mk1mem9 64
P mk1mem10 64
natom 1
nband1 10
nband2 10
nband3 10
nband4 10
nband5 10
nband6 10
nband7 10
nband8 10
nband9 10
nband10 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
nbdbuf5 2
nbdbuf6 0
nbdbuf7 2
nbdbuf8 2
nbdbuf9 2
nbdbuf10 2
ndtset 10
ngfft 10 10 10
nkpt1 8
nkpt2 64
nkpt3 64
nkpt4 64
nkpt5 64
nkpt6 64
nkpt7 64
nkpt8 64
nkpt9 64
nkpt10 64
nline1 8
nline2 4
nline3 4
nline4 4
nline5 4
nline6 1
nline7 1
nline8 1
nline9 1
nline10 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 0
nqpt7 1
nqpt8 1
nqpt9 1
nqpt10 1
nstep1 800
nstep2 800
nstep3 800
nstep4 800
nstep5 800
nstep6 1
nstep7 1
nstep8 1
nstep9 1
nstep10 1
nsym 48
ntypat 1
occ1 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ10 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0
optdriver7 1
optdriver8 1
optdriver9 1
optdriver10 1
prepgkk 1
prtgkk1 0
prtgkk2 0
prtgkk3 0
prtgkk4 0
prtgkk5 0
prtgkk6 0
prtgkk7 1
prtgkk8 1
prtgkk9 1
prtgkk10 1
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 0
prtpot7 1
prtpot8 1
prtpot9 1
prtpot10 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt8 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt9 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 0
rfelfd5 2
rfelfd6 0
rfelfd7 0
rfelfd8 0
rfelfd9 0
rfelfd10 2
rfphon1 0
rfphon2 1
rfphon3 1
rfphon4 1
rfphon5 0
rfphon6 0
rfphon7 1
rfphon8 1
rfphon9 1
rfphon10 0
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-05
tolvrs3 1.00000000E-05
tolvrs4 1.00000000E-05
tolvrs5 0.00000000E+00
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 0.00000000E+00
tolvrs9 0.00000000E+00
tolvrs10 0.00000000E+00
tolwfr1 1.00000000E-14
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 1.00000000E-14
tolwfr6 1.00000000E-14
tolwfr7 1.00000000E-14
tolwfr8 1.00000000E-14
tolwfr9 1.00000000E-14
tolwfr10 1.00000000E-14
tsmear 1.00000000E-03 Hartree
typat 1
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk8 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk9 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk10 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
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.
chkinp: Checking input parameters for consistency, jdtset= 10.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 44, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
4.08917216E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 41.203 41.144
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 800, nline: 8, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0827043012104 -2.083E+00 2.448E-03 9.129E-02
ETOT 2 -2.0828522229659 -1.479E-04 2.027E-07 3.005E-03
ETOT 3 -2.0828578983499 -5.675E-06 1.487E-06 2.285E-05
ETOT 4 -2.0828579335409 -3.519E-08 1.116E-08 4.563E-08
ETOT 5 -2.0828579336071 -6.614E-11 1.912E-10 7.769E-11
ETOT 6 -2.0828579336071 -3.819E-14 6.923E-14 1.348E-13
ETOT 7 -2.0828579336069 2.207E-13 4.119E-14 2.329E-15
ETOT 8 -2.0828579336070 -1.563E-13 9.180E-15 9.822E-19
At SCF step 8 max residual= 9.18E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.93449313E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.93449313E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.93449313E-05 sigma(2 1)= 0.00000000E+00
--- !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: -1.563E-13, res2: 9.822E-19, residm: 9.180E-15, diffor: null, }
etotal : -2.08285793E+00
entropy : 0.00000000E+00
fermie : 2.64727165E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.93449313E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.93449313E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.93449313E-05, ]
pressure_GPa: -2.3344E+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 0.92200747
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 99.758E-17; max= 91.802E-16
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) = 0.26473 Average Vxc (hartree)= -0.35032
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.12958 0.78112 0.78112 0.78112 0.82335 0.82335 0.82335 0.92295
1.03821 1.03821
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.82393798953389E-01
hartree : 4.71648238844930E-03
xc : -8.14998047623790E-01
Ewald energy : -2.75091724446829E+00
psp_core : 3.87714100950770E-02
local_psp : 1.02939391823246E-01
non_local_psp : 4.54388401693389E-01
internal : -2.08270580713853E+00
'-kT*entropy' : -1.52126468500220E-04
total_energy : -2.08285793360703E+00
total_energy_eV : -5.66774467572272E+01
band_energy : 3.86897701642114E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.93449313E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.93449313E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.93449313E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3344E+00 GPa]
- sigma(1 1)= 2.33440808E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.33440808E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.33440808E+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: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 51, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 26 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.62404988749954E-03 -5.952E+00 4.769E-02 3.903E+00
ETOT 2 2.09676841052442E-04 -5.414E-03 3.445E-05 7.323E-02
ETOT 3 7.25984385869793E-05 -1.371E-04 6.152E-07 8.760E-05
ETOT 4 7.22553172920470E-05 -3.431E-07 1.066E-09 1.752E-07
At SCF step 4 vres2 = 1.75E-07 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.224E-11; max= 10.664E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.82423177E+00 eigvalue= -3.36514045E-01 local= -1.95650979E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 6.49888669E+00 Hartree= 3.06058043E-01 xc= -4.29145903E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.12459002E+00 enl0= 1.42454107E+00 enl1= -1.84134289E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.95729108E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.7225531729E-04 Ha. Also 2DEtotal= 0.196616717471E-02 eV
(2DErelax= -5.9572910839E+00 Ha. 2DEnonrelax= 5.9573633392E+00 Ha)
( non-var. 2DEtotal : 9.2219798505E-05 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 26 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.62404964048646E-03 -5.952E+00 6.457E-02 3.903E+00
ETOT 2 2.09676593390995E-04 -5.414E-03 7.279E-05 7.323E-02
ETOT 3 7.25981911333662E-05 -1.371E-04 8.251E-07 8.760E-05
ETOT 4 7.22550696252711E-05 -3.431E-07 1.492E-09 1.752E-07
At SCF step 4 vres2 = 1.75E-07 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.338E-11; max= 14.916E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.82423177E+00 eigvalue= -3.36514045E-01 local= -1.95650979E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 6.49888668E+00 Hartree= 3.06058043E-01 xc= -4.29145903E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.12459002E+00 enl0= 1.42454107E+00 enl1= -1.84134289E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.95729108E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.7225506963E-04 Ha. Also 2DEtotal= 0.196616043540E-02 eV
(2DErelax= -5.9572910841E+00 Ha. 2DEnonrelax= 5.9573633392E+00 Ha)
( non-var. 2DEtotal : 9.2219729037E-05 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 26 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.62404960709273E-03 -5.952E+00 4.769E-02 3.903E+00
ETOT 2 2.09676560455563E-04 -5.414E-03 7.279E-05 7.323E-02
ETOT 3 7.25981550697696E-05 -1.371E-04 6.152E-07 8.760E-05
ETOT 4 7.22550365619412E-05 -3.431E-07 1.492E-09 1.751E-07
At SCF step 4 vres2 = 1.75E-07 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.752E-11; max= 14.916E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.82423177E+00 eigvalue= -3.36514045E-01 local= -1.95650979E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 6.49888671E+00 Hartree= 3.06058044E-01 xc= -4.29145904E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.12459002E+00 enl0= 1.42454107E+00 enl1= -1.84134290E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.95729108E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.7225503656E-04 Ha. Also 2DEtotal= 0.196615953571E-02 eV
(2DErelax= -5.9572910841E+00 Ha. 2DEnonrelax= 5.9573633392E+00 Ha)
( non-var. 2DEtotal : 9.2217764850E-05 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 0.0000922191 0.0000000000
1 1 2 1 0.0000461095 0.0000000000
1 1 3 1 0.0000461095 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
2 1 1 1 0.0000461095 0.0000000000
2 1 2 1 0.0000922191 0.0000000000
2 1 3 1 0.0000461095 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
3 1 1 1 0.0000461095 0.0000000000
3 1 2 1 0.0000461095 0.0000000000
3 1 3 1 0.0000922191 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 0.0000032789 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 0.0000032789 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 0.0000032789 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
8.164898E-06 8.164898E-06 8.164898E-06
Phonon frequencies in cm-1 :
- 1.791988E+00 1.791988E+00 1.791988E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 51, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 1.89076
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
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
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 64.359153537689 3.967E+01 2.263E-01 1.756E+04
ETOT 2 3.5449691627348 -6.081E+01 6.822E-02 6.794E+02
ETOT 3 0.81418174785025 -2.731E+00 2.272E-03 7.245E-01
ETOT 4 0.80971343089641 -4.468E-03 1.327E-05 1.235E-02
ETOT 5 0.80953009409702 -1.833E-04 5.894E-08 7.134E-04
ETOT 6 0.80951735760326 -1.274E-05 2.442E-09 7.520E-07
At SCF step 6 vres2 = 7.52E-07 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.906E-11; max= 24.419E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.76446811E+00 eigvalue= -4.52398769E-01 local= -2.72638720E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.04903122E+01 Hartree= 1.31192401E+01 xc= -3.68244052E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.73927186E+00 enl0= 2.11557545E+00 enl1= -1.72643128E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.38772959E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.87294499E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.8095173576E+00 Ha. Also 2DEtotal= 0.220280875591E+02 eV
(2DErelax= -2.3877295916E+01 Ha. 2DEnonrelax= 2.4686813274E+01 Ha)
( non-var. 2DEtotal : 8.0950079616E-01 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: 3, }
solver: {iscf: 7, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -1.2229001092782 -8.557E+00 1.018E-01 3.230E+01
ETOT 2 -1.6583386169704 -4.354E-01 4.464E-04 5.618E+00
ETOT 3 -1.7645885619160 -1.062E-01 2.737E-05 3.781E-02
ETOT 4 -1.7651109962569 -5.224E-04 3.569E-07 2.472E-05
ETOT 5 -1.7651111245831 -1.283E-07 5.548E-10 1.166E-07
At SCF step 5 vres2 = 1.17E-07 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.275E-12; max= 55.484E-11
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.05843038E+00 eigvalue= -3.58667791E-01 local= -2.09614076E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 5.87408775E+00 Hartree= 2.72273894E+00 xc= -2.64592666E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.86771590E+00 enl0= 1.55097111E+00 enl1= -2.40724264E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.09921751E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1765111125E+01 Ha. Also 2DEtotal= -0.480311163666E+02 eV
(2DErelax= -9.0992175118E+00 Ha. 2DEnonrelax= 7.3341063872E+00 Ha)
( non-var. 2DEtotal : -1.7650629283E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 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: 3, }
solver: {iscf: 7, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -1.2229366505529 -8.557E+00 3.836E-02 3.230E+01
ETOT 2 -1.6583503845187 -4.354E-01 4.464E-04 5.618E+00
ETOT 3 -1.7645883929034 -1.062E-01 2.737E-05 3.782E-02
ETOT 4 -1.7651109954373 -5.226E-04 2.657E-07 2.472E-05
ETOT 5 -1.7651111239509 -1.285E-07 5.550E-10 1.166E-07
At SCF step 5 vres2 = 1.17E-07 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.494E-12; max= 55.501E-11
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.05843045E+00 eigvalue= -3.58667796E-01 local= -2.09614076E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 5.87408753E+00 Hartree= 2.72273904E+00 xc= -2.64592674E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.86771593E+00 enl0= 1.55097110E+00 enl1= -2.40724263E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.09921751E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1765111124E+01 Ha. Also 2DEtotal= -0.480311163494E+02 eV
(2DErelax= -9.0992175112E+00 Ha. 2DEnonrelax= 7.3341063872E+00 Ha)
( non-var. 2DEtotal : -1.7650629791E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.8092559740 0.0000000001
1 1 2 1 -0.8826311449 0.0000000000
1 1 3 1 -0.8826311449 0.0000000000
2 1 1 1 -0.8826311449 0.0000000000
2 1 2 1 -1.7652622898 0.0000000000
2 1 3 1 -0.8826311449 0.0000000000
3 1 1 1 -0.8826311449 0.0000000000
3 1 2 1 -0.8826311449 0.0000000000
3 1 3 1 -1.7652622898 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 -0.0169956678 0.0000000000
1 1 2 1 -0.0457692136 -0.0000000000
1 1 3 1 -0.0457692136 -0.0000000000
2 1 1 1 -0.0457692136 -0.0000000000
2 1 2 1 -0.0169956678 0.0000000000
2 1 3 1 0.0457692136 0.0000000000
3 1 1 1 -0.0457692136 -0.0000000000
3 1 2 1 0.0457692136 0.0000000000
3 1 3 1 -0.0169956678 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
-1.129653E-03 -1.129653E-03 1.231089E-03
Phonon frequencies in cm-1 :
- -2.479301E+02 -2.479301E+02 2.701927E+02
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 51, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 1.89656
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
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
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 38.093462914997 1.948E+01 7.212E-02 4.145E+03
ETOT 2 72.213051585251 3.412E+01 1.006E-02 4.597E+03
ETOT 3 3.2724243783644 -6.894E+01 3.207E-03 1.043E+02
ETOT 4 1.6934797686331 -1.579E+00 5.132E-05 2.520E-03
ETOT 5 1.6934710715536 -8.697E-06 9.808E-08 4.423E-06
At SCF step 5 vres2 = 4.42E-06 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -12.500E-03; max= 98.080E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.71163847E+00 eigvalue= -4.47520073E-01 local= -2.72852219E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18760626E+01 Hartree= 8.71336748E+00 xc= -2.97589683E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.51014324E+00 enl0= 2.13385127E+00 enl1= -1.95830694E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.69173082E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1693471072E+01 Ha. Also 2DEtotal= 0.460816913838E+02 eV
(2DErelax= -1.6917308161E+01 Ha. 2DEnonrelax= 1.8610779233E+01 Ha)
( non-var. 2DEtotal : 1.6935944725E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
Perturbation : displacement of atom 1 along direction 2
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 38.093402781941 1.948E+01 7.214E-02 4.145E+03
ETOT 2 72.212906420962 3.412E+01 1.006E-02 4.597E+03
ETOT 3 3.2724294069058 -6.894E+01 3.207E-03 1.043E+02
ETOT 4 1.6934797636268 -1.579E+00 5.132E-05 2.520E-03
ETOT 5 1.6934710721068 -8.692E-06 9.816E-08 4.424E-06
At SCF step 5 vres2 = 4.42E-06 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -12.500E-03; max= 98.162E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.71164014E+00 eigvalue= -4.47520282E-01 local= -2.72852284E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18760646E+01 Hartree= 8.71336826E+00 xc= -2.97589717E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.51014226E+00 enl0= 2.13385169E+00 enl1= -1.95830560E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.69173082E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1693471072E+01 Ha. Also 2DEtotal= 0.460816913989E+02 eV
(2DErelax= -1.6917308161E+01 Ha. 2DEnonrelax= 1.8610779233E+01 Ha)
( non-var. 2DEtotal : 1.6935941228E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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 40 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 52.995232547582 4.219E+01 3.536E-02 3.535E+03
ETOT 2 139.75081883860 8.676E+01 2.853E-02 9.182E+03
ETOT 3 -1.2483828294661 -1.410E+02 1.074E-02 4.858E-02
ETOT 4 -1.2484960969653 -1.133E-04 5.038E-06 1.094E-04
ETOT 5 -1.2484965428632 -4.459E-07 1.430E-08 3.094E-06
At SCF step 5 vres2 = 3.09E-06 < tolvrs= 1.00E-05 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -12.500E-03; max= 14.300E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.15602134E+00 eigvalue= -3.91794596E-01 local= -2.32591023E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.68767174E+01 Hartree= 7.25512232E+00 xc= -3.41881559E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.99474712E+00 enl0= 1.78915969E+00 enl1= 2.75986979E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.20583176E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 4.85245769E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1248496543E+01 Ha. Also 2DEtotal= -0.339733186757E+02 eV
(2DErelax= -1.2058317569E+01 Ha. 2DEnonrelax= 1.0809821027E+01 Ha)
( non-var. 2DEtotal : -1.2486027853E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 1.6934609451 0.0000000006
1 1 2 1 2.3178177969 0.0000000007
1 1 3 1 -0.6243568518 -0.0000000001
2 1 1 1 2.3178177969 0.0000000007
2 1 2 1 1.6934609451 0.0000000006
2 1 3 1 -0.6243568518 -0.0000000001
3 1 1 1 -0.6243568518 -0.0000000001
3 1 2 1 -0.6243568518 -0.0000000001
3 1 3 1 -1.2487137036 -0.0000000003
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 -0.0443987095 -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 -0.0443987095 -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 0.1648225989 0.0000000001
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
-9.501054E-04 -9.501054E-04 1.830606E-03
Phonon frequencies in cm-1 :
- -2.085240E+02 -2.085240E+02 4.017717E+02
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 51, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
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= 2
2) idir= 2 ipert= 2
3) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: -3, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -149.94490772850 -1.499E+02 2.321E-02 0.000E+00
ETOT 2 -149.94491402591 -6.297E-06 1.278E-05 0.000E+00
ETOT 3 -149.94491402592 -3.467E-12 3.914E-09 0.000E+00
ETOT 4 -149.94491402592 -2.842E-14 3.610E-12 0.000E+00
ETOT 5 -149.94491402592 0.000E+00 9.907E-15 0.000E+00
At SCF step 5 max residual= 9.91E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.692E-16; max= 99.066E-16
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 2.5262585138E+01
prteigrs : about to open file t85t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.73182811E-01 eigvalue= -1.01995234E-02 local= -4.99751625E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19144603E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49806167E+02 enl0= 2.57389848E-02 enl1= 1.92547754E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.49944914E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1499449140E+03 Ha. Also 2DEtotal= -0.408020861341E+04 eV
( non-var. 2DEtotal : -1.4994491402E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: -3, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -149.94490772527 -1.499E+02 2.321E-02 0.000E+00
ETOT 2 -149.94491402268 -6.297E-06 6.545E-06 0.000E+00
ETOT 3 -149.94491402268 -3.524E-12 2.349E-09 0.000E+00
ETOT 4 -149.94491402268 0.000E+00 1.080E-12 0.000E+00
ETOT 5 -149.94491402268 0.000E+00 9.907E-15 0.000E+00
At SCF step 5 max residual= 9.91E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.004E-16; max= 99.066E-16
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 2.5262585138E+01
prteigrs : about to open file t85t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.73182811E-01 eigvalue= -1.01995234E-02 local= -4.99751626E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19144603E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49806167E+02 enl0= 2.57389849E-02 enl1= 1.92547754E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.49944914E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1499449140E+03 Ha. Also 2DEtotal= -0.408020861333E+04 eV
( non-var. 2DEtotal : -1.4994491401E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: -3, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -149.94490772199 -1.499E+02 2.321E-02 0.000E+00
ETOT 2 -149.94491401940 -6.297E-06 1.278E-05 0.000E+00
ETOT 3 -149.94491401941 -3.467E-12 3.914E-09 0.000E+00
ETOT 4 -149.94491401941 8.527E-14 3.610E-12 0.000E+00
ETOT 5 -149.94491401941 0.000E+00 9.907E-15 0.000E+00
At SCF step 5 max residual= 9.91E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.692E-16; max= 99.066E-16
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 2.5262585137E+01
prteigrs : about to open file t85t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.73182810E-01 eigvalue= -1.01995233E-02 local= -4.99751623E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19144603E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49806167E+02 enl0= 2.57389847E-02 enl1= 1.92547754E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.49944914E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1499449140E+03 Ha. Also 2DEtotal= -0.408020861324E+04 eV
( non-var. 2DEtotal : -1.4994491401E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 44, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t85o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 41.203 41.144
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0828579336111 -2.083E+00 9.182E-15 1.679E-23
At SCF step 1 max residual= 9.18E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.93449313E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.93449313E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.93449313E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
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: -2.083E+00, res2: 1.679E-23, residm: 9.182E-15, diffor: null, }
etotal : -2.08285793E+00
entropy : 0.00000000E+00
fermie : 2.64727165E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.93449313E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.93449313E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.93449313E-05, ]
pressure_GPa: -2.3344E+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 0.92200747
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.531E-17; max= 91.821E-16
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_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.26473 Average Vxc (hartree)= -0.35032
Eigenvalues (hartree) for nkpt= 64 k points:
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.12958 0.78112 0.78112 0.78112 0.82335 0.82335 0.82335 0.92295
1.03821 1.03821
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 8.82393798949843E-01
hartree : 4.71648238887183E-03
xc : -8.14998047623743E-01
Ewald energy : -2.75091724446829E+00
psp_core : 3.87714100950770E-02
local_psp : 1.02939391829477E-01
non_local_psp : 4.54388401686132E-01
internal : -2.08270580714263E+00
'-kT*entropy' : -1.52126468500839E-04
total_energy : -2.08285793361113E+00
total_energy_eV : -5.66774467573389E+01
band_energy : 3.86897701676042E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.93449313E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.93449313E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.93449313E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3344E+00 GPa]
- sigma(1 1)= 2.33440808E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.33440808E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.33440808E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 51, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
mkfilename : get1den/=0, take file _DEN from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524
--------------------------------------------------------------------------------
==> 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.) 0.000000 0.000000 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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 7.547E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.776E-01; max= 75.470E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.66780479E+00 eigvalue= -3.39455476E-01 local= -2.01787336E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 6.49888669E+00 Hartree= 3.06058043E-01 xc= -4.29145903E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.12462490E+00 enl0= 1.57519124E+00 enl1= -1.82945493E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.90845842E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4890491792E-01 Ha. Also 2DEtotal= 0.133077049419E+01 eV
(2DErelax= -5.9084584212E+00 Ha. 2DEnonrelax= 5.9573633392E+00 Ha)
( non-var. 2DEtotal : 5.9532010135E-02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 7.547E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.921E-01; max= 75.470E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.66777924E+00 eigvalue= -3.39456271E-01 local= -2.01790270E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 6.49888668E+00 Hartree= 3.06058043E-01 xc= -4.29145903E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.12462490E+00 enl0= 1.57523511E+00 enl1= -1.82945906E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.90851149E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4885185134E-01 Ha. Also 2DEtotal= 0.132932647901E+01 eV
(2DErelax= -5.9085114878E+00 Ha. 2DEnonrelax= 5.9573633392E+00 Ha)
( non-var. 2DEtotal : 5.9511387227E-02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 7.547E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.066E-01; max= 75.470E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.66780503E+00 eigvalue= -3.39455469E-01 local= -2.01787309E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 6.49888671E+00 Hartree= 3.06058044E-01 xc= -4.29145904E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.12462490E+00 enl0= 1.57519084E+00 enl1= -1.82945490E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.90845790E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4890543475E-01 Ha. Also 2DEtotal= 0.133078455785E+01 eV
(2DErelax= -5.9084579044E+00 Ha. 2DEnonrelax= 5.9573633392E+00 Ha)
( non-var. 2DEtotal : 5.9532214000E-02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0595320101 0.0000000000
1 1 2 1 0.0288244916 0.0000000000
1 1 3 1 0.0305220665 0.0000000000
2 1 1 1 0.0299430726 0.0000000000
2 1 2 1 0.0595113872 0.0000000000
2 1 3 1 0.0299387802 0.0000000000
3 1 1 1 0.0305234190 0.0000000000
3 1 2 1 0.0288237796 0.0000000000
3 1 3 1 0.0595322140 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 0.0020893355 0.0000000000
1 1 2 1 0.0000066264 0.0000000000
1 1 3 1 0.0000265996 0.0000000000
2 1 1 1 -0.0000330662 0.0000000000
2 1 2 1 0.0021705062 0.0000000000
2 1 3 1 -0.0000331780 0.0000000000
3 1 1 1 0.0000264723 0.0000000000
3 1 2 1 0.0000065457 0.0000000000
3 1 3 1 0.0020895134 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
2.047974E-04 2.071291E-04 2.103535E-04
Phonon frequencies in cm-1 :
- 4.494783E+01 4.545958E+01 4.616725E+01
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 51, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
mkfilename : get1den/=0, take file _DEN from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 1.89076
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
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 0.000000 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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 7.426E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.202E-01; max= 74.258E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.53775181E+00 eigvalue= -4.49572841E-01 local= -2.78990005E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.04903122E+01 Hartree= 1.31192401E+01 xc= -3.68244052E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.73916714E+00 enl0= 2.29500895E+00 enl1= -1.67812137E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.35022713E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.87294499E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1184541989E+01 Ha. Also 2DEtotal= 0.322330267624E+02 eV
(2DErelax= -2.3502271285E+01 Ha. 2DEnonrelax= 2.4686813274E+01 Ha)
( non-var. 2DEtotal : 1.0510503287E+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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 6.033E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.896E-01; max= 60.335E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.88926441E+00 eigvalue= -3.59706597E-01 local= -2.15212238E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 5.87408775E+00 Hartree= 2.72273894E+00 xc= -2.64592666E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.86780949E+00 enl0= 1.70244355E+00 enl1= -2.38941423E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.99555383E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1661447446E+01 Ha. Also 2DEtotal= -0.452102842187E+02 eV
(2DErelax= -8.9955538333E+00 Ha. 2DEnonrelax= 7.3341063872E+00 Ha)
( non-var. 2DEtotal : -1.6759209085E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 6.033E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.021E-01; max= 60.335E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.88941998E+00 eigvalue= -3.59560448E-01 local= -2.15200131E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 5.87408753E+00 Hartree= 2.72273904E+00 xc= -2.64592674E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.86780941E+00 enl0= 1.70214197E+00 enl1= -2.38885565E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.98984707E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1655740679E+01 Ha. Also 2DEtotal= -0.450549951771E+02 eV
(2DErelax= -8.9898470658E+00 Ha. 2DEnonrelax= 7.3341063872E+00 Ha)
( non-var. 2DEtotal : -1.6731280961E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 1.0508938643 0.0000000000
1 1 2 1 -0.8477247703 0.0000000083
1 1 3 1 -0.8390184610 0.0000000641
2 1 1 1 -0.8558044018 0.0000000689
2 1 2 1 -1.6761031327 0.0000000000
2 1 3 1 -0.8346342999 0.0000000220
3 1 1 1 -0.8549981622 0.0000001020
3 1 2 1 -0.8392102372 -0.0000000428
3 1 3 1 -1.6733103203 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 -0.0102189925 -0.0000000047
1 1 2 1 -0.0491206042 0.0000000032
1 1 3 1 -0.0490730466 0.0000000029
2 1 1 1 -0.0487151371 -0.0000000005
2 1 2 1 -0.0109362223 0.0000000020
2 1 3 1 0.0483300037 -0.0000000008
3 1 1 1 -0.0486230708 0.0000000030
3 1 2 1 0.0486108951 0.0000000000
3 1 3 1 -0.0112744462 -0.0000000012
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
-1.100968E-03 -1.099839E-03 1.327564E-03
Phonon frequencies in cm-1 :
- -2.416346E+02 -2.413867E+02 2.913667E+02
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 1, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 51, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
mkfilename : get1den/=0, take file _DEN from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 1.89656
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
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 0.500000 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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 8.504E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.398E-01; max= 85.044E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.49921107E+00 eigvalue= -4.46040746E-01 local= -2.79915182E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18760626E+01 Hartree= 8.71336748E+00 xc= -2.97589683E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.51027441E+00 enl0= 2.31423682E+00 enl1= -1.51298997E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.65730522E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2037727058E+01 Ha. Also 2DEtotal= 0.554493731682E+02 eV
(2DErelax= -1.6573052175E+01 Ha. 2DEnonrelax= 1.8610779233E+01 Ha)
( non-var. 2DEtotal : 1.9162529575E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 9.165E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.640E-01; max= 91.648E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.49919052E+00 eigvalue= -4.46104247E-01 local= -2.79932270E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18760646E+01 Hartree= 8.71336826E+00 xc= -2.97589717E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.51027290E+00 enl0= 2.31451782E+00 enl1= -1.51401146E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.65740507E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2036728525E+01 Ha. Also 2DEtotal= 0.554222017209E+02 eV
(2DErelax= -1.6574050707E+01 Ha. 2DEnonrelax= 1.8610779233E+01 Ha)
( non-var. 2DEtotal : 1.9157411884E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.500000 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
scprqt: WARNING -
nstep= 1 was not enough non-SCF iterations to converge;
maximum residual= 1.008E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.865E-01; max= 10.078E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.99566674E+00 eigvalue= -3.91658203E-01 local= -2.37313820E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.68767174E+01 Hartree= 7.25512232E+00 xc= -3.41881559E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.99454327E+00 enl0= 1.92571718E+00 enl1= 3.01109026E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.18781896E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.24963985E+00 fr.nonlo= 9.20700319E+00 Ewald= 4.85245769E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1068368612E+01 Ha. Also 2DEtotal= -0.290717884174E+02 eV
(2DErelax= -1.1878189639E+01 Ha. 2DEnonrelax= 1.0809821027E+01 Ha)
( non-var. 2DEtotal : -1.1229925510E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 1.9161668661 0.0000000000
1 1 2 1 2.4879699507 0.0000000302
1 1 3 1 -0.5594130918 0.0000001613
2 1 1 1 2.4898775135 0.0000001033
2 1 2 1 1.9156550971 0.0000000000
2 1 3 1 -0.5600380721 0.0000001618
3 1 1 1 -0.5727132306 0.0000001455
3 1 2 1 -0.5750369167 -0.0000000885
3 1 3 1 -1.1230953803 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 -0.0403923475 -0.0000000065
1 1 2 1 0.0004378458 0.0000000065
1 1 3 1 -0.0004023821 0.0000000023
2 1 1 1 0.0003774474 -0.0000000018
2 1 2 1 -0.0402875060 0.0000000018
2 1 3 1 -0.0004742318 -0.0000000003
3 1 1 1 0.0000630857 0.0000000086
3 1 2 1 0.0000664864 0.0000000029
3 1 3 1 0.1769560064 -0.0000000044
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
-9.102388E-04 -9.010153E-04 1.896792E-03
Phonon frequencies in cm-1 :
- -1.997743E+02 -1.977500E+02 4.162977E+02
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 1, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 51, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
mkfilename : get1den/=0, take file _DEN from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
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= 2
2) idir= 2 ipert= 2
3) idir= 3 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 10, }
solver: {iscf: -3, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -149.94450180533 -1.499E+02 1.581E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 1.581E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.269E-02; max= 15.813E-01
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 2.5262964291E+01
prteigrs : about to open file t85t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.71929848E-01 eigvalue= -1.02465881E-02 local= -4.94443138E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19149393E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49806167E+02 enl0= 2.60956921E-02 enl1= 1.92603897E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.49944502E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1499445018E+03 Ha. Also 2DEtotal= -0.408019739632E+04 eV
( non-var. 2DEtotal : -1.4994450181E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 10, }
solver: {iscf: -3, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -149.94450152844 -1.499E+02 1.674E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 1.674E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.638E-02; max= 16.743E-01
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 2.5262964245E+01
prteigrs : about to open file t85t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.71929848E-01 eigvalue= -1.02465881E-02 local= -4.94443139E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19149393E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49806167E+02 enl0= 2.60956922E-02 enl1= 1.92603897E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.49944502E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1499445015E+03 Ha. Also 2DEtotal= -0.408019738879E+04 eV
( non-var. 2DEtotal : -1.4994450153E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 10, }
solver: {iscf: -3, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -149.94450125154 -1.499E+02 1.674E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 1.674E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.006E-02; max= 16.743E-01
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 2.5262964198E+01
prteigrs : about to open file t85t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 64 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.71929847E-01 eigvalue= -1.02465880E-02 local= -4.94443136E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.19149392E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49806167E+02 enl0= 2.60956920E-02 enl1= 1.92603897E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.49944501E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1499445013E+03 Ha. Also 2DEtotal= -0.408019738125E+04 eV
( non-var. 2DEtotal : -1.4994450125E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
== 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
asr 0
chneut 0
ecut 4.00000000E+00 Hartree
etotal1 -2.0828579336E+00
etotal2 7.2255036562E-05
etotal3 -1.7651111240E+00
etotal4 -1.2484965429E+00
etotal5 -1.4994491402E+02
etotal6 -2.0828579336E+00
etotal10 -1.4994450125E+02
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
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 6
getwfk8 6
getwfk9 6
getwfk10 6
get1den1 0
get1den2 0
get1den3 0
get1den4 0
get1den5 0
get1den6 0
get1den7 2
get1den8 3
get1den9 4
get1den10 5
iscf1 7
iscf2 7
iscf3 7
iscf4 7
iscf5 -3
iscf6 7
iscf7 -2
iscf8 -2
iscf9 -2
iscf10 -3
istwfk1 2 0 3 0 0 0 7 0
istwfk2 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk4 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk5 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk6 2 0 3 0 0 0 0 0 6 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 5 0 0 0 0 0
8 0 9 0 0 0 0 0 0 0
istwfk7 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk8 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk9 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
istwfk10 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 7
jdtset 1 2 3 4 5 6 7 8 9 10
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
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
kptopt10 3
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.12132034E+01
P mkmem1 8
P mkmem2 64
P mkmem3 64
P mkmem4 64
P mkmem5 64
P mkmem6 64
P mkmem7 64
P mkmem8 64
P mkmem9 64
P mkmem10 64
P mkqmem1 8
P mkqmem2 64
P mkqmem3 64
P mkqmem4 64
P mkqmem5 64
P mkqmem6 64
P mkqmem7 64
P mkqmem8 64
P mkqmem9 64
P mkqmem10 64
P mk1mem1 8
P mk1mem2 64
P mk1mem3 64
P mk1mem4 64
P mk1mem5 64
P mk1mem6 64
P mk1mem7 64
P mk1mem8 64
P mk1mem9 64
P mk1mem10 64
natom 1
nband1 10
nband2 10
nband3 10
nband4 10
nband5 10
nband6 10
nband7 10
nband8 10
nband9 10
nband10 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
nbdbuf5 2
nbdbuf6 0
nbdbuf7 2
nbdbuf8 2
nbdbuf9 2
nbdbuf10 2
ndtset 10
ngfft 10 10 10
nkpt1 8
nkpt2 64
nkpt3 64
nkpt4 64
nkpt5 64
nkpt6 64
nkpt7 64
nkpt8 64
nkpt9 64
nkpt10 64
nline1 8
nline2 4
nline3 4
nline4 4
nline5 4
nline6 1
nline7 1
nline8 1
nline9 1
nline10 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 1
nqpt5 1
nqpt6 0
nqpt7 1
nqpt8 1
nqpt9 1
nqpt10 1
nstep1 800
nstep2 800
nstep3 800
nstep4 800
nstep5 800
nstep6 1
nstep7 1
nstep8 1
nstep9 1
nstep10 1
nsym 48
ntypat 1
occ1 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
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2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ10 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.583333 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 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 0
optdriver7 1
optdriver8 1
optdriver9 1
optdriver10 1
prepgkk 1
prtgkk1 0
prtgkk2 0
prtgkk3 0
prtgkk4 0
prtgkk5 0
prtgkk6 0
prtgkk7 1
prtgkk8 1
prtgkk9 1
prtgkk10 1
prtpot1 0
prtpot2 1
prtpot3 1
prtpot4 1
prtpot5 1
prtpot6 0
prtpot7 1
prtpot8 1
prtpot9 1
prtpot10 1
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt4 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt8 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt9 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfelfd1 0
rfelfd2 0
rfelfd3 0
rfelfd4 0
rfelfd5 2
rfelfd6 0
rfelfd7 0
rfelfd8 0
rfelfd9 0
rfelfd10 2
rfphon1 0
rfphon2 1
rfphon3 1
rfphon4 1
rfphon5 0
rfphon6 0
rfphon7 1
rfphon8 1
rfphon9 1
rfphon10 0
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 7.9344931292E-05 7.9344931292E-05 7.9344931292E-05
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
strten6 7.9344931340E-05 7.9344931340E-05 7.9344931340E-05
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-05
tolvrs3 1.00000000E-05
tolvrs4 1.00000000E-05
tolvrs5 0.00000000E+00
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 0.00000000E+00
tolvrs9 0.00000000E+00
tolvrs10 0.00000000E+00
tolwfr1 1.00000000E-14
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 1.00000000E-14
tolwfr6 1.00000000E-14
tolwfr7 1.00000000E-14
tolwfr8 1.00000000E-14
tolwfr9 1.00000000E-14
tolwfr10 1.00000000E-14
tsmear 1.00000000E-03 Hartree
typat 1
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk6 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk8 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk9 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk10 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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= 5.6 wall= 5.7
================================================================================
Calculation completed.
.Delivered 598 WARNINGs and 18 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.6 wall= 5.7
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