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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 19h03 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_teph_legacy_1-teph_legacy_2-teph_legacy_3-teph_legacy_4-teph_legacy_5-teph_legacy_6/teph_legacy_1.abi
- output file -> teph_legacy_1.abo
- root for input files -> teph_legacy_1i
- root for output files -> teph_legacy_1o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 16
mpw = 44 nfft = 1000 nkpt = 16
================================================================================
P This job should need less than 1.939 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.109 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 = 6 lnmax = 6
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
- mkqmem = 216 mk1mem = 216 mpw = 51
nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 7.485 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.683 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 = 6 lnmax = 6
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
- mkqmem = 216 mk1mem = 216 mpw = 51
nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 7.542 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.683 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 = 6 lnmax = 6
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
- mkqmem = 216 mk1mem = 216 mpw = 51
nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 7.542 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.683 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 = 7 lmnmax = 6 lnmax = 6
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
- mkqmem = 216 mk1mem = 216 mpw = 51
nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 7.485 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.683 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 = 6
lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
mpw = 44 nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 3.641 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.452 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 = 6 lnmax = 6
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
- mkqmem = 216 mk1mem = 216 mpw = 51
nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 7.478 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.683 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 = 6 lnmax = 6
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
- mkqmem = 216 mk1mem = 216 mpw = 51
nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 7.527 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.683 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 = 6 lnmax = 6
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
- mkqmem = 216 mk1mem = 216 mpw = 51
nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 7.527 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.683 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 = 6 lnmax = 6
mgfft = 10 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 2
- mband = 10 mffmem = 1 mkmem = 216
- mkqmem = 216 mk1mem = 216 mpw = 51
nfft = 1000 nkpt = 216
================================================================================
P This job should need less than 7.478 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.683 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
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 7
iscf6 7
iscf7 -2
iscf8 -2
iscf9 -2
iscf10 -3
istwfk1 2 0 0 3 0 0 0 0 0 0
0 0 7 0 0 0
istwfk2 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk3 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk4 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk5 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk6 2 0 0 3 0 0 0 0 0 0
0 0 0 0 0 0 0 0 6 0
0 7 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk7 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk8 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk9 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk10 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2 3 4 5 6 7 8 9 10
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 1.66666667E-01
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 1.66666667E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-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 6 0 0 0 6 0 0 0 6
kptrlen 3.18198052E+01
P mkmem1 16
P mkmem2 216
P mkmem3 216
P mkmem4 216
P mkmem5 216
P mkmem6 216
P mkmem7 216
P mkmem8 216
P mkmem9 216
P mkmem10 216
P mkqmem1 16
P mkqmem2 216
P mkqmem3 216
P mkqmem4 216
P mkqmem5 216
P mkqmem6 216
P mkqmem7 216
P mkqmem8 216
P mkqmem9 216
P mkqmem10 216
P mk1mem1 16
P mk1mem2 216
P mk1mem3 216
P mk1mem4 216
P mk1mem5 216
P mk1mem6 216
P mk1mem7 216
P mk1mem8 216
P mk1mem9 216
P mk1mem10 216
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 16
nkpt2 216
nkpt3 216
nkpt4 216
nkpt5 216
nkpt6 216
nkpt7 216
nkpt8 216
nkpt9 216
nkpt10 216
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
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
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prtocc : prtvol=0, do not print more k-points.
occ3 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
occ4 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
occ5 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
occ6 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
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
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
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
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 1
prtwf7 0
prtwf8 0
prtwf9 0
prtwf10 0
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-08
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
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 0.00463 0.03704 0.03704 0.01852 0.02778 0.11111
0.11111 0.11111 0.05556 0.02778 0.11111 0.05556
0.01389 0.11111 0.11111 0.05556
wtk2 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk3 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk4 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk5 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk6 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk7 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk8 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk9 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk10 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
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: 16, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 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/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
pspatm: atomic psp has been read and splines computed
1.22442183E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 40.079 39.994
================================================================================
--- !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 -2.3075513341817 -2.308E+00 1.110E-03 1.069E-01
ETOT 2 -2.3076455180484 -9.418E-05 3.302E-10 4.370E-03
ETOT 3 -2.3076511303408 -5.612E-06 1.319E-06 4.091E-05
ETOT 4 -2.3076512078038 -7.746E-08 2.551E-08 9.713E-08
ETOT 5 -2.3076512079378 -1.340E-10 5.617E-11 8.877E-10
ETOT 6 -2.3076512079396 -1.803E-12 5.692E-13 1.915E-12
ETOT 7 -2.3076512079396 8.882E-16 9.178E-15 7.556E-15
At SCF step 7 max residual= 9.18E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.99140958E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.99140958E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.99140958E-06 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: 8.882E-16, res2: 7.556E-15, residm: 9.178E-15, diffor: null, }
etotal : -2.30765121E+00
entropy : 0.00000000E+00
fermie : 2.97305428E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.99140958E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.99140958E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.99140958E-06, ]
pressure_GPa: 1.4685E-01
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 0.89205615
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.424E-16; max= 91.777E-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 teph_legacy_1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.29731 Average Vxc (hartree)= -0.37095
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 10, wtk= 0.00463, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.14780 0.77314 0.77314 0.77314 0.82581 0.82581 0.82581 0.89874
1.03942 1.03942
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 : 8.70039853063824E-01
hartree : 4.57350582005015E-03
xc : -1.09624134506106E+00
Ewald energy : -2.75091724446829E+00
psp_core : 1.16093329065742E-01
local_psp : 1.67113740846335E-01
non_local_psp : 3.81706814388390E-01
internal : -2.30763134634501E+00
'-kT*entropy' : -1.98615946096285E-05
total_energy : -2.30765120793962E+00
total_energy_eV : -6.27943828342376E+01
band_energy : 3.25493455258243E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.99140958E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.99140958E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.99140958E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.4685E-01 GPa]
- sigma(1 1)= -1.46852315E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.46852315E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.46852315E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 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 75 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.38075757251044E-03 -8.745E+00 1.228E-01 2.893E+00
ETOT 2 -8.53310324511858E-04 -6.234E-03 1.090E-03 3.744E-02
ETOT 3 -1.05188280002344E-03 -1.986E-04 6.637E-06 2.656E-04
ETOT 4 -1.05360234197938E-03 -1.720E-06 8.867E-08 6.070E-07
ETOT 5 -1.05360375090746E-03 -1.409E-09 6.617E-10 1.294E-09
At SCF step 5 vres2 = 1.29E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.309E-13; max= 66.167E-11
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.65721040E+00 eigvalue= -3.36555178E-01 local= -3.05105752E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.26865225E+01 Hartree= 2.95544300E-01 xc= -2.97597523E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.14237391E+00 enl0= 4.34183184E+00 enl1= -3.01900283E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.75175555E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57385845E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= -0.1053603751E-02 Ha. Also 2DEtotal= -0.286700161024E-01 eV
(2DErelax= -8.7517555498E+00 Ha. 2DEnonrelax= 8.7507019461E+00 Ha)
( non-var. 2DEtotal : -1.0509406056E-03 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 75 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.38075272389027E-03 -8.745E+00 1.357E-01 2.893E+00
ETOT 2 -8.53315207408611E-04 -6.234E-03 1.212E-03 3.744E-02
ETOT 3 -1.05188766400910E-03 -1.986E-04 9.639E-06 2.656E-04
ETOT 4 -1.05360722564707E-03 -1.720E-06 8.838E-08 6.070E-07
ETOT 5 -1.05360863472792E-03 -1.409E-09 7.754E-10 1.294E-09
At SCF step 5 vres2 = 1.29E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.805E-13; max= 77.541E-11
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.65721038E+00 eigvalue= -3.36555177E-01 local= -3.05105751E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.26865225E+01 Hartree= 2.95544299E-01 xc= -2.97597522E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.14237391E+00 enl0= 4.34183183E+00 enl1= -3.01900282E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.75175555E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57385845E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= -0.1053608635E-02 Ha. Also 2DEtotal= -0.286701489978E-01 eV
(2DErelax= -8.7517555547E+00 Ha. 2DEnonrelax= 8.7507019461E+00 Ha)
( non-var. 2DEtotal : -1.0509369995E-03 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 75 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.38075124782456E-03 -8.745E+00 1.229E-01 2.893E+00
ETOT 2 -8.53316654821690E-04 -6.234E-03 1.087E-03 3.744E-02
ETOT 3 -1.05188908969378E-03 -1.986E-04 6.610E-06 2.656E-04
ETOT 4 -1.05360867197657E-03 -1.720E-06 8.838E-08 6.071E-07
ETOT 5 -1.05361008135585E-03 -1.409E-09 6.593E-10 1.294E-09
At SCF step 5 vres2 = 1.29E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.668E-13; max= 65.932E-11
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.65721038E+00 eigvalue= -3.36555176E-01 local= -3.05105751E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.26865224E+01 Hartree= 2.95544298E-01 xc= -2.97597521E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.14237391E+00 enl0= 4.34183182E+00 enl1= -3.01900282E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.75175556E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57385845E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= -0.1053610081E-02 Ha. Also 2DEtotal= -0.286701883623E-01 eV
(2DErelax= -8.7517555562E+00 Ha. 2DEnonrelax= 8.7507019461E+00 Ha)
( non-var. 2DEtotal : -1.0509339288E-03 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 -0.0010504836 0.0000000000
1 1 2 1 -0.0005252418 0.0000000000
1 1 3 1 -0.0005252418 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
2 1 1 1 -0.0005252418 0.0000000000
2 1 2 1 -0.0010504836 0.0000000000
2 1 3 1 -0.0005252418 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
3 1 1 1 -0.0005252418 0.0000000000
3 1 2 1 -0.0005252418 0.0000000000
3 1 3 1 -0.0010504836 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 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/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
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 126 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 4.0967793026507 -2.338E+01 6.698E-01 3.647E+02
ETOT 2 2.8610793261997 -1.236E+00 4.267E-02 3.630E+00
ETOT 3 2.8490190567291 -1.206E-02 1.669E-03 1.363E-03
ETOT 4 2.8490159379815 -3.119E-06 4.220E-04 2.155E-05
ETOT 5 2.8490158549182 -8.306E-08 2.014E-05 1.930E-07
ETOT 6 2.8490158542297 -6.885E-10 3.632E-06 2.780E-10
At SCF step 6 vres2 = 2.78E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.824E-10; max= 36.323E-07
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.81886398E+00 eigvalue= -4.45804856E-01 local= -3.96822337E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.76199520E+01 Hartree= 1.17901497E+01 xc= -2.37304871E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.58102498E+00 enl0= 5.22795202E+00 enl1= -2.16418754E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.46309137E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.87294499E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57408082E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= 0.2849015854E+01 Ha. Also 2DEtotal= 0.775256640327E+02 eV
(2DErelax= -2.4630913652E+01 Ha. 2DEnonrelax= 2.7479929506E+01 Ha)
( non-var. 2DEtotal : 2.8490158073E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.69526808214929 -9.432E+00 3.837E-01 1.709E+00
ETOT 2 0.69413125983716 -1.137E-03 8.232E-03 1.225E-02
ETOT 3 0.69410211645223 -2.914E-05 2.675E-03 3.911E-05
ETOT 4 0.69410188774991 -2.287E-07 5.503E-05 1.108E-07
ETOT 5 0.69410188727813 -4.718E-10 2.045E-05 4.375E-10
At SCF step 5 vres2 = 4.37E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.386E-09; max= 20.453E-06
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.03907789E+00 eigvalue= -3.65849514E-01 local= -3.25868232E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.54089494E+00 Hartree= 4.83829469E-01 xc= -4.99936964E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49326985E+00 enl0= 4.54157684E+00 enl1= -2.74074678E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.43328759E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57391396E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= 0.6941018873E+00 Ha. Also 2DEtotal= 0.188874728927E+02 eV
(2DErelax= -9.4332875937E+00 Ha. 2DEnonrelax= 1.0127389481E+01 Ha)
( non-var. 2DEtotal : 6.9410305620E-01 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-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.69526807818538 -9.432E+00 3.837E-01 1.709E+00
ETOT 2 0.69413125575916 -1.137E-03 8.232E-03 1.225E-02
ETOT 3 0.69410211237536 -2.914E-05 2.675E-03 3.911E-05
ETOT 4 0.69410188367304 -2.287E-07 5.503E-05 1.108E-07
ETOT 5 0.69410188320126 -4.718E-10 2.045E-05 4.375E-10
At SCF step 5 vres2 = 4.37E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.383E-09; max= 20.453E-06
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.03907790E+00 eigvalue= -3.65849515E-01 local= -3.25868232E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.54089495E+00 Hartree= 4.83829469E-01 xc= -4.99936963E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49326985E+00 enl0= 4.54157684E+00 enl1= -2.74074678E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.43328760E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57391396E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= 0.6941018832E+00 Ha. Also 2DEtotal= 0.188874727817E+02 eV
(2DErelax= -9.4332875978E+00 Ha. 2DEnonrelax= 1.0127389481E+01 Ha)
( non-var. 2DEtotal : 6.9410305212E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 2.8493157714 -0.0000000001
1 1 2 1 0.3471380466 0.0000000000
1 1 3 1 0.3471380466 0.0000000000
2 1 1 1 0.3471380466 0.0000000000
2 1 2 1 0.6942760932 0.0000000000
2 1 3 1 0.3471380466 0.0000000000
3 1 1 1 0.3471380466 0.0000000000
3 1 2 1 0.3471380466 0.0000000000
3 1 3 1 0.6942760932 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 0.0629971887 -0.0000000000
1 1 2 1 -0.0383118165 0.0000000000
1 1 3 1 -0.0383118165 0.0000000000
2 1 1 1 -0.0383118165 0.0000000000
2 1 2 1 0.0629971887 -0.0000000000
2 1 3 1 0.0383118165 -0.0000000000
3 1 1 1 -0.0383118165 0.0000000000
3 1 2 1 0.0383118165 -0.0000000000
3 1 3 1 0.0629971887 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
7.084455E-04 7.084455E-04 1.684852E-03
Phonon frequencies in cm-1 :
- 1.554858E+02 1.554858E+02 3.697822E+02
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 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/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
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 126 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3.3963940175439 -1.801E+01 3.280E+00 6.925E+01
ETOT 2 3.1153600609028 -2.810E-01 2.155E+00 4.913E-02
ETOT 3 3.1152896250350 -7.044E-05 7.752E-02 4.169E-04
ETOT 4 3.1152889209089 -7.041E-07 2.093E+00 1.240E-06
ETOT 5 3.1152889176876 -3.221E-09 2.446E+00 8.499E-09
At SCF step 5 vres2 = 8.50E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -67.835E-04; max= 24.462E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.96470686E+00 eigvalue= -4.55764970E-01 local= -3.99712036E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.48534325E+01 Hartree= 6.04554960E+00 xc= -1.82321975E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.28830106E+00 enl0= 5.26612486E+00 enl1= -2.17237107E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.82885659E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57412146E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= 0.3115288918E+01 Ha. Also 2DEtotal= 0.847713225740E+02 eV
(2DErelax= -1.8288565910E+01 Ha. 2DEnonrelax= 2.1403854828E+01 Ha)
( non-var. 2DEtotal : 3.1152832262E+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 126 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3.3963940212642 -1.801E+01 3.276E+00 6.925E+01
ETOT 2 3.1153600682006 -2.810E-01 2.166E+00 4.913E-02
ETOT 3 3.1152896323316 -7.044E-05 7.752E-02 4.169E-04
ETOT 4 3.1152889282065 -7.041E-07 2.091E+00 1.240E-06
ETOT 5 3.1152889249853 -3.221E-09 2.458E+00 8.499E-09
At SCF step 5 vres2 = 8.50E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -67.593E-04; max= 24.584E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.96470686E+00 eigvalue= -4.55764969E-01 local= -3.99712036E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.48534325E+01 Hartree= 6.04554959E+00 xc= -1.82321974E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.28830106E+00 enl0= 5.26612486E+00 enl1= -2.17237107E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.82885659E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57412146E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= 0.3115288925E+01 Ha. Also 2DEtotal= 0.847713227726E+02 eV
(2DErelax= -1.8288565903E+01 Ha. 2DEnonrelax= 2.1403854828E+01 Ha)
( non-var. 2DEtotal : 3.1152832335E+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 126 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.8009840658258 -1.180E+01 3.919E-01 2.367E+00
ETOT 2 1.7937974274935 -7.187E-03 2.065E-02 2.049E-02
ETOT 3 1.7937368266337 -6.060E-05 1.524E-01 4.549E-05
ETOT 4 1.7937367397162 -8.692E-08 1.008E-04 2.107E-07
ETOT 5 1.7937367389139 -8.024E-10 1.524E-01 7.183E-10
At SCF step 5 vres2 = 7.18E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -11.594E-03; max= 15.235E-02
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.60876990E+00 eigvalue= -4.22862585E-01 local= -3.63034011E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 7.64142451E-01 Hartree= 1.49568441E+00 xc= -9.73403735E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.81945247E+00 enl0= 4.91200589E+00 enl1= -2.43827564E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.18093077E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 4.85245769E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57397360E+00 frxc 2 = 1.89728329E+00
Resulting in :
2DEtotal= 0.1793736739E+01 Ha. Also 2DEtotal= 0.488100589464E+02 eV
(2DErelax= -1.1809307742E+01 Ha. 2DEnonrelax= 1.3603044481E+01 Ha)
( non-var. 2DEtotal : 1.7937374907E+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 3.1155782922 0.0000000007
1 1 2 1 2.2186508591 0.0000000013
1 1 3 1 0.8969274331 -0.0000000005
2 1 1 1 2.2186508591 0.0000000013
2 1 2 1 3.1155782922 0.0000000007
2 1 3 1 0.8969274331 -0.0000000005
3 1 1 1 0.8969274331 -0.0000000005
3 1 2 1 0.8969274331 -0.0000000005
3 1 3 1 1.7938548661 -0.0000000011
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 0.0637815064 -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 0.0637815064 -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 0.1577707278 0.0000000001
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
1.138765E-03 1.138765E-03 1.791017E-03
Phonon frequencies in cm-1 :
- 2.499300E+02 2.499300E+02 3.930829E+02
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 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/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
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
dfpt_looppert : COMMENT -
In a d/dk calculation, iscf is set to -3 automatically.
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: 7, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -24.078257885707 -2.408E+01 6.904E-02 0.000E+00
ETOT 2 -24.078272792329 -1.491E-05 2.966E-04 0.000E+00
ETOT 3 -24.078272792474 -1.451E-10 1.411E-06 0.000E+00
ETOT 4 -24.078272792474 5.684E-14 8.637E-09 0.000E+00
ETOT 5 -24.078272792474 -7.105E-15 5.104E-11 0.000E+00
ETOT 6 -24.078272792474 0.000E+00 3.684E-13 0.000E+00
ETOT 7 -24.078272792474 0.000E+00 9.784E-15 0.000E+00
At SCF step 7 max residual= 9.78E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.817E-16; max= 97.836E-16
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 3.9893272779E+00
prteigrs : about to open file teph_legacy_1t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 216 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.00463, 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= 2.02806917E-01 eigvalue= -1.04420856E-02 local= -6.68213679E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.03975450E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.38914428E+01 enl0= 6.12864866E-02 enl1= 2.24099945E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.40782728E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2407827279E+02 Ha. Also 2DEtotal= -0.655203123642E+03 eV
( non-var. 2DEtotal : -2.4078272794E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -24.078257863046 -2.408E+01 6.904E-02 0.000E+00
ETOT 2 -24.078272769667 -1.491E-05 2.966E-04 0.000E+00
ETOT 3 -24.078272769812 -1.450E-10 1.411E-06 0.000E+00
ETOT 4 -24.078272769812 2.132E-14 8.637E-09 0.000E+00
ETOT 5 -24.078272769812 -7.105E-15 5.104E-11 0.000E+00
ETOT 6 -24.078272769812 -3.553E-15 3.684E-13 0.000E+00
ETOT 7 -24.078272769812 0.000E+00 9.784E-15 0.000E+00
At SCF step 7 max residual= 9.78E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.653E-16; max= 97.836E-16
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 3.9893272741E+00
prteigrs : about to open file teph_legacy_1t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 216 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.00463, 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= 2.02806917E-01 eigvalue= -1.04420856E-02 local= -6.68213680E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.03975450E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.38914428E+01 enl0= 6.12864867E-02 enl1= 2.24099945E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.40782728E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2407827277E+02 Ha. Also 2DEtotal= -0.655203123025E+03 eV
( non-var. 2DEtotal : -2.4078272771E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 800, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -24.078257884434 -2.408E+01 6.904E-02 0.000E+00
ETOT 2 -24.078272791055 -1.491E-05 2.966E-04 0.000E+00
ETOT 3 -24.078272791200 -1.450E-10 1.411E-06 0.000E+00
ETOT 4 -24.078272791200 -1.776E-14 8.637E-09 0.000E+00
ETOT 5 -24.078272791200 3.553E-15 5.104E-11 0.000E+00
ETOT 6 -24.078272791200 0.000E+00 3.684E-13 0.000E+00
ETOT 7 -24.078272791200 0.000E+00 9.784E-15 0.000E+00
At SCF step 7 max residual= 9.78E-15 < tolwfr= 1.00E-14 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.715E-16; max= 97.836E-16
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 3.9893272777E+00
prteigrs : about to open file teph_legacy_1t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 216 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.00463, 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= 2.02806917E-01 eigvalue= -1.04420856E-02 local= -6.68213680E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.03975450E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.38914428E+01 enl0= 6.12864867E-02 enl1= 2.24099945E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.40782728E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2407827279E+02 Ha. Also 2DEtotal= -0.655203123607E+03 eV
( non-var. 2DEtotal : -2.4078272793E+01 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: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
ecut(hartree)= 4.000 => boxcut(ratio)= 2.11524
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file teph_legacy_1o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 40.079 39.994
================================================================================
--- !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 -2.3076512079449 -2.308E+00 9.160E-15 8.934E-18
At SCF step 1 max residual= 9.16E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.99141366E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.99141366E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.99141366E-06 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: -2.308E+00, res2: 8.934E-18, residm: 9.160E-15, diffor: null, }
etotal : -2.30765121E+00
entropy : 0.00000000E+00
fermie : 2.97305428E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.99141366E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.99141366E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.99141366E-06, ]
pressure_GPa: 1.4685E-01
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 0.89205615
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.805E-16; max= 91.596E-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 teph_legacy_1o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.29731 Average Vxc (hartree)= -0.37095
Eigenvalues (hartree) for nkpt= 216 k points:
kpt# 1, nband= 10, wtk= 0.00463, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.14780 0.77314 0.77314 0.77314 0.82581 0.82581 0.82581 0.89874
1.03942 1.03942
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 : 8.70039853453806E-01
hartree : 4.57350590938504E-03
xc : -1.09624134517619E+00
Ewald energy : -2.75091724446829E+00
psp_core : 1.16093329065742E-01
local_psp : 1.67113740171394E-01
non_local_psp : 3.81706814693819E-01
internal : -2.30763134635033E+00
'-kT*entropy' : -1.98615946096110E-05
total_energy : -2.30765120794494E+00
total_energy_eV : -6.27943828343825E+01
band_energy : 3.25493455639174E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.99141366E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.99141366E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.99141366E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.4685E-01 GPa]
- sigma(1 1)= -1.46852435E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.46852435E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.46852435E-01 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: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 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= 2.430E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.477E-01; max= 24.299E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.22412182E+00 eigvalue= -2.86975305E-01 local= -3.03176981E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.26865225E+01 Hartree= 2.95544300E-01 xc= -2.97597523E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.14237548E+00 enl0= 4.96140344E+00 enl1= -2.78163064E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.12268148E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57385845E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.1628020484E+01 Ha. Also 2DEtotal= 0.443006903350E+02 eV
(2DErelax= -7.1226814778E+00 Ha. 2DEnonrelax= 8.7507019623E+00 Ha)
( non-var. 2DEtotal : 1.1858100210E+00 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= 2.425E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.480E-01; max= 24.249E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.22412182E+00 eigvalue= -2.86975305E-01 local= -3.03176982E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.26865225E+01 Hartree= 2.95544299E-01 xc= -2.97597523E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.14237549E+00 enl0= 4.96140345E+00 enl1= -2.78163065E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.12268156E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57385845E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.1628020399E+01 Ha. Also 2DEtotal= 0.443006880061E+02 eV
(2DErelax= -7.1226815634E+00 Ha. 2DEnonrelax= 8.7507019623E+00 Ha)
( non-var. 2DEtotal : 1.1858099737E+00 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= 2.420E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.482E-01; max= 24.199E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.22412182E+00 eigvalue= -2.86975305E-01 local= -3.03176982E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.26865224E+01 Hartree= 2.95544298E-01 xc= -2.97597522E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.14237548E+00 enl0= 4.96140345E+00 enl1= -2.78163064E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.12268158E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 0.00000000E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57385845E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.1628020382E+01 Ha. Also 2DEtotal= 0.443006875493E+02 eV
(2DErelax= -7.1226815802E+00 Ha. 2DEnonrelax= 8.7507019623E+00 Ha)
( non-var. 2DEtotal : 1.1858099662E+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 1.1858100210 0.0000000000
1 1 2 1 0.5929044504 0.0000000000
1 1 3 1 0.5929044390 0.0000000000
2 1 1 1 0.5929044557 0.0000000000
2 1 2 1 1.1858099737 0.0000000000
2 1 3 1 0.5929044306 0.0000000000
3 1 1 1 0.5929044548 0.0000000000
3 1 2 1 0.5929044423 0.0000000000
3 1 3 1 1.1858099662 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 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/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
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= 2.333E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.515E-01; max= 23.328E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.04936328E+00 eigvalue= -3.58013360E-01 local= -3.80313674E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.76199520E+01 Hartree= 1.17901497E+01 xc= -2.37304872E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 6.58102374E+00 enl0= 5.85067586E+00 enl1= -1.82003158E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.20832540E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.87294499E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57408082E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.5396675491E+01 Ha. Also 2DEtotal= 0.146851008350E+03 eV
(2DErelax= -2.2083254032E+01 Ha. 2DEnonrelax= 2.7479929523E+01 Ha)
( non-var. 2DEtotal : 4.5697956177E+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= 2.512E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.243E-01; max= 25.120E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.48464090E+00 eigvalue= -3.01914806E-01 local= -3.20603251E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.54089494E+00 Hartree= 4.83829469E-01 xc= -4.99936964E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49327028E+00 enl0= 5.19059648E+00 enl1= -2.48824010E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.69705321E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57391396E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.2430336285E+01 Ha. Also 2DEtotal= 0.661328135673E+02 eV
(2DErelax= -7.6970532120E+00 Ha. 2DEnonrelax= 1.0127389497E+01 Ha)
( non-var. 2DEtotal : 1.9566364664E+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= 2.493E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.251E-01; max= 24.932E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.48464090E+00 eigvalue= -3.01914806E-01 local= -3.20603251E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 8.54089495E+00 Hartree= 4.83829469E-01 xc= -4.99936963E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.49327028E+00 enl0= 5.19059648E+00 enl1= -2.48824010E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.69705320E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.37674305E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57391396E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.2430336300E+01 Ha. Also 2DEtotal= 0.661328139608E+02 eV
(2DErelax= -7.6970531975E+00 Ha. 2DEnonrelax= 1.0127389497E+01 Ha)
( non-var. 2DEtotal : 1.9566364729E+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 4.5699421505 0.0000000000
1 1 2 1 0.9782804659 0.0000000019
1 1 3 1 0.9782804689 0.0000000008
2 1 1 1 0.8886166541 -0.0000000018
2 1 2 1 1.9567842637 0.0000000000
2 1 3 1 0.9783547260 0.0000000004
3 1 1 1 0.8886166543 -0.0000000025
3 1 2 1 0.9783547271 -0.0000000007
3 1 3 1 1.9567842702 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 0.1192253492 0.0000000000
1 1 2 1 -0.0496481571 -0.0000000000
1 1 3 1 -0.0496481572 -0.0000000001
2 1 1 1 -0.0464601104 0.0000000000
2 1 2 1 0.1160320219 -0.0000000000
2 1 3 1 0.0464548101 0.0000000000
3 1 1 1 -0.0464601106 0.0000000001
3 1 2 1 0.0464548102 -0.0000000000
3 1 3 1 0.1160320218 0.0000000000
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon energies in Hartree :
1.189042E-03 1.189379E-03 2.076983E-03
Phonon frequencies in cm-1 :
- 2.609646E+02 2.610384E+02 4.558451E+02
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 1, nkpt: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 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/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
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= 2.422E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.832E-01; max= 24.217E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.17263599E+00 eigvalue= -3.63100542E-01 local= -3.83637542E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.48534325E+01 Hartree= 6.04554960E+00 xc= -1.82321975E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.28829516E+00 enl0= 5.89495319E+00 enl1= -1.83236789E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.57983731E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57412146E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.5605481702E+01 Ha. Also 2DEtotal= 0.152532914322E+03 eV
(2DErelax= -1.5798373142E+01 Ha. 2DEnonrelax= 2.1403854844E+01 Ha)
( non-var. 2DEtotal : 4.8152991585E+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= 2.422E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.835E-01; max= 24.217E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.17263600E+00 eigvalue= -3.63100543E-01 local= -3.83637542E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.48534325E+01 Hartree= 6.04554959E+00 xc= -1.82321974E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.28829517E+00 enl0= 5.89495319E+00 enl1= -1.83236789E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.57983731E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 1.26534159E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57412146E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.5605481715E+01 Ha. Also 2DEtotal= 0.152532914680E+03 eV
(2DErelax= -1.5798373129E+01 Ha. 2DEnonrelax= 2.1403854844E+01 Ha)
( non-var. 2DEtotal : 4.8152991597E+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= 2.368E+01 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.129E-01; max= 23.676E+00
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.87217958E+00 eigvalue= -3.35105559E-01 local= -3.50930586E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 7.64142450E-01 Hartree= 1.49568441E+00 xc= -9.73403735E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.81945242E+00 enl0= 5.57761245E+00 enl1= -2.15234156E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.81215941E+00
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -5.66727047E+00 fr.nonlo= 1.50945476E+01 Ewald= 4.85245769E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.57397360E+00 frxc 2 = 1.89728328E+00
Resulting in :
2DEtotal= 0.3790885083E+01 Ha. Also 2DEtotal= 0.103155229166E+03 eV
(2DErelax= -9.8121594143E+00 Ha. 2DEnonrelax= 1.3603044497E+01 Ha)
( non-var. 2DEtotal : 3.2234079296E+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 4.8154233597 0.0000000000
1 1 2 1 3.2416326742 0.0000000046
1 1 3 1 1.6115998797 -0.0000000020
2 1 1 1 3.2416326579 -0.0000000035
2 1 2 1 4.8154233609 0.0000000000
2 1 3 1 1.6115998643 -0.0000000018
3 1 1 1 1.5735937944 -0.0000000043
3 1 2 1 1.5735937916 0.0000000013
3 1 3 1 3.2235433915 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 0.1132644402 0.0000000001
1 1 2 1 0.0013504354 -0.0000000001
1 1 3 1 -0.0013574365 -0.0000000002
2 1 1 1 0.0013504358 0.0000000001
2 1 2 1 0.1132644409 -0.0000000001
2 1 3 1 -0.0013574365 0.0000000001
3 1 1 1 -0.0000061089 -0.0000000000
3 1 2 1 -0.0000061097 -0.0000000001
3 1 3 1 0.2305292109 0.0000000001
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
1.508443E-03 1.526483E-03 2.164996E-03
Phonon frequencies in cm-1 :
- 3.310649E+02 3.350242E+02 4.751617E+02
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 1, nkpt: 216, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
Unit cell volume ucvol= 1.0546875E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 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/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Al.psp8
- Al ONCVPSP-3.2.3.1 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 4.08140610
--- l ekb(1:nproj) -->
0 5.126667 0.728291
1 7.287548 0.832437
2 -2.770497 -0.637722
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 -24.064627546231 -2.406E+01 2.340E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 2.340E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.463E-02; max= 23.399E-01
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 3.9898106906E+00
prteigrs : about to open file teph_legacy_1t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 216 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.00463, 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= 1.70973257E-01 eigvalue= -8.64785815E-03 local= -6.64516686E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.04036520E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.38914416E+01 enl0= 7.73121905E-02 enl1= 2.27439694E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.40646275E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2406462755E+02 Ha. Also 2DEtotal= -0.654831817608E+03 eV
( non-var. 2DEtotal : -2.4064627546E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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 -24.064627521770 -2.406E+01 2.340E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 2.340E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.471E-02; max= 23.399E-01
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 3.9898106865E+00
prteigrs : about to open file teph_legacy_1t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 216 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.00463, 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= 1.70973257E-01 eigvalue= -8.64785814E-03 local= -6.64516687E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.04036520E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.38914416E+01 enl0= 7.73121906E-02 enl1= 2.27439694E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.40646275E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2406462752E+02 Ha. Also 2DEtotal= -0.654831816943E+03 eV
( non-var. 2DEtotal : -2.4064627522E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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 -24.064627497035 -2.406E+01 2.340E+00 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 2.340E+00 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.480E-02; max= 23.399E-01
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 3.9898106824E+00
prteigrs : about to open file teph_legacy_1t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 216 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.00463, 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= 1.70973257E-01 eigvalue= -8.64785815E-03 local= -6.64516687E-02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.04036519E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 2.38914416E+01 enl0= 7.73121906E-02 enl1= 2.27439694E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.40646275E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2406462750E+02 Ha. Also 2DEtotal= -0.654831816270E+03 eV
( non-var. 2DEtotal : -2.4064627497E+01 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
ecut 4.00000000E+00 Hartree
etotal1 -2.3076512079E+00
etotal2 -1.0536100814E-03
etotal3 6.9410188320E-01
etotal4 1.7937367389E+00
etotal5 -2.4078272791E+01
etotal6 -2.3076512079E+00
etotal10 -2.4064627497E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- 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 7
iscf6 7
iscf7 -2
iscf8 -2
iscf9 -2
iscf10 -3
istwfk1 2 0 0 3 0 0 0 0 0 0
0 0 7 0 0 0
istwfk2 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk3 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk4 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk5 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk6 2 0 0 3 0 0 0 0 0 0
0 0 0 0 0 0 0 0 6 0
0 7 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk7 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk8 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk9 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
istwfk10 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1 0
0 1 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 11
jdtset 1 2 3 4 5 6 7 8 9 10
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 1.66666667E-01
-3.33333333E-01 3.33333333E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 1.66666667E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt7 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt8 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt9 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-01
kpt10 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
-1.66666667E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
1.66666667E-01 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
5.00000000E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 -1.66666667E-01 0.00000000E+00
1.66666667E-01 -1.66666667E-01 0.00000000E+00
3.33333333E-01 -1.66666667E-01 0.00000000E+00
5.00000000E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
-3.33333333E-01 0.00000000E+00 1.66666667E-01
-1.66666667E-01 0.00000000E+00 1.66666667E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 1.66666667E-01
3.33333333E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-3.33333333E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
0.00000000E+00 3.33333333E-01 1.66666667E-01
1.66666667E-01 3.33333333E-01 1.66666667E-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 6 0 0 0 6 0 0 0 6
kptrlen 3.18198052E+01
P mkmem1 16
P mkmem2 216
P mkmem3 216
P mkmem4 216
P mkmem5 216
P mkmem6 216
P mkmem7 216
P mkmem8 216
P mkmem9 216
P mkmem10 216
P mkqmem1 16
P mkqmem2 216
P mkqmem3 216
P mkqmem4 216
P mkqmem5 216
P mkqmem6 216
P mkqmem7 216
P mkqmem8 216
P mkqmem9 216
P mkqmem10 216
P mk1mem1 16
P mk1mem2 216
P mk1mem3 216
P mk1mem4 216
P mk1mem5 216
P mk1mem6 216
P mk1mem7 216
P mk1mem8 216
P mk1mem9 216
P mk1mem10 216
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 16
nkpt2 216
nkpt3 216
nkpt4 216
nkpt5 216
nkpt6 216
nkpt7 216
nkpt8 216
nkpt9 216
nkpt10 216
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 1.250000 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 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 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 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 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 1.250000 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 1.250000 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 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 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.250000 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 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 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 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 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 1.250000 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 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 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
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 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
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 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 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
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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
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2.000000 1.250000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.250000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
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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 1.250000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.250000 0.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
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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
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2.000000 1.250000 0.000000 0.000000 0.000000 0.000000
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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
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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
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2.000000 1.250000 0.000000 0.000000 0.000000 0.000000
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2.000000 1.250000 0.000000 0.000000 0.000000 0.000000
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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 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 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 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
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
prtwf1 1
prtwf2 0
prtwf3 0
prtwf4 0
prtwf5 0
prtwf6 1
prtwf7 0
prtwf8 0
prtwf9 0
prtwf10 0
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 -4.9914095793E-06 -4.9914095793E-06 -4.9914095793E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -4.9914136561E-06 -4.9914136561E-06 -4.9914136561E-06
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-08
tolvrs3 1.00000000E-08
tolvrs4 1.00000000E-08
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 0.00463 0.03704 0.03704 0.01852 0.02778 0.11111
0.11111 0.11111 0.05556 0.02778 0.11111 0.05556
0.01389 0.11111 0.11111 0.05556
wtk2 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk3 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk4 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk5 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk6 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk7 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk8 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk9 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
wtk10 0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463 0.00463 0.00463 0.00463 0.00463
0.00463 0.00463
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [4] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [5] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 19.4 wall= 23.5
================================================================================
Calculation completed.
.Delivered 1978 WARNINGs and 19 COMMENTs to log file.
+Overall time at end (sec) : cpu= 19.4 wall= 23.5
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