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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_telast_6/telast_6.abi
- output file -> telast_6.abo
- root for input files -> telast_6i
- root for output files -> telast_6o
DATASET 11 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 28
mpw = 144 nfft = 4096 nkpt = 28
================================================================================
P This job should need less than 3.053 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.248 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 12 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 28
mpw = 144 nfft = 4096 nkpt = 28
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 2.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 3.053 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.248 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 13 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 28
mpw = 144 nfft = 4096 nkpt = 28
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 3.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 3.053 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.248 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 14 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 14 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 3
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 432
- mkqmem = 432 mk1mem = 432 mpw = 144
nfft = 4096 nkpt = 432
================================================================================
memorf : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 4.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 15.393 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.799 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 21 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 60
mpw = 144 nfft = 4096 nkpt = 60
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 5.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 3.403 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.529 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 22 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 60
mpw = 144 nfft = 4096 nkpt = 60
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 6.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 3.403 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.529 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 23 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 60
mpw = 144 nfft = 4096 nkpt = 60
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 7.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 3.403 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.529 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 24 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 24 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 3
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 1024
- mkqmem = 1024 mk1mem = 1024 mpw = 144
nfft = 4096 nkpt = 1024
================================================================================
memorf : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 8.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 33.269 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 9.002 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 31 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 110
mpw = 145 nfft = 4096 nkpt = 110
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 9.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 3.959 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.976 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 32 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 110
mpw = 145 nfft = 4096 nkpt = 110
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 10.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 3.959 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.976 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 33 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 110
mpw = 145 nfft = 4096 nkpt = 110
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 11.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 3.959 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.976 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 34 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 34 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 3
xclevel = 1
- mband = 4 mffmem = 1 mkmem = 2000
- mkqmem = 2000 mk1mem = 2000 mpw = 145
nfft = 4096 nkpt = 2000
================================================================================
memorf : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 12.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 63.154 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 17.702 Mbytes ; DEN or POT disk file : 0.033 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 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
dilatmx 1.05000000E+00
ecut 8.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getcell -1
getden11 0
getden12 0
getden13 -1
getden14 0
getden21 0
getden22 0
getden23 -1
getden24 0
getden31 0
getden32 0
getden33 -1
getden34 0
getwfk11 0
getwfk12 -1
getwfk13 -1
getwfk14 -1
getwfk21 0
getwfk22 -1
getwfk23 -1
getwfk24 -1
getwfk31 0
getwfk32 -1
getwfk33 -1
getwfk34 -1
ionmov11 2
ionmov12 0
ionmov13 0
ionmov14 0
ionmov21 2
ionmov22 0
ionmov23 0
ionmov24 0
ionmov31 2
ionmov32 0
ionmov33 0
ionmov34 0
ixc -1012
jdtset 11 12 13 14 21 22 23 24 31 32
33 34
kpt11 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt12 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt13 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt14 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-8.33333333E-02 4.16666667E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
kpt21 -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
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-6.25000000E-02 -3.12500000E-01 6.25000000E-02
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-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
kpt34 -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-1.00000000E-01 -5.00000000E-02 0.00000000E+00
-5.00000000E-02 -5.00000000E-02 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-1.50000000E-01 -1.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.00000000E-01 5.00000000E-02
-5.00000000E-02 -1.00000000E-01 1.00000000E-01
-2.00000000E-01 -5.00000000E-02 0.00000000E+00
-1.50000000E-01 -5.00000000E-02 5.00000000E-02
-1.00000000E-01 -5.00000000E-02 1.00000000E-01
-5.00000000E-02 -5.00000000E-02 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-2.00000000E-01 -1.50000000E-01 0.00000000E+00
-1.50000000E-01 -1.50000000E-01 5.00000000E-02
-1.00000000E-01 -1.50000000E-01 1.00000000E-01
-5.00000000E-02 -1.50000000E-01 1.50000000E-01
-2.50000000E-01 -1.00000000E-01 0.00000000E+00
-2.00000000E-01 -1.00000000E-01 5.00000000E-02
-1.50000000E-01 -1.00000000E-01 1.00000000E-01
-1.00000000E-01 -1.00000000E-01 1.50000000E-01
-5.00000000E-02 -1.00000000E-01 2.00000000E-01
-3.00000000E-01 -5.00000000E-02 0.00000000E+00
-2.50000000E-01 -5.00000000E-02 5.00000000E-02
-2.00000000E-01 -5.00000000E-02 1.00000000E-01
-1.50000000E-01 -5.00000000E-02 1.50000000E-01
-1.00000000E-01 -5.00000000E-02 2.00000000E-01
-5.00000000E-02 -5.00000000E-02 2.50000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-2.50000000E-01 -2.00000000E-01 0.00000000E+00
-2.00000000E-01 -2.00000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 1.00000000E-01
-1.00000000E-01 -2.00000000E-01 1.50000000E-01
-5.00000000E-02 -2.00000000E-01 2.00000000E-01
-3.00000000E-01 -1.50000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt11 1
kptopt12 1
kptopt13 1
kptopt14 2
kptopt21 1
kptopt22 1
kptopt23 1
kptopt24 2
kptopt31 1
kptopt32 1
kptopt33 1
kptopt34 2
kptrlatt11 6 -6 6 -6 6 6 -6 -6 6
kptrlatt12 6 -6 6 -6 6 6 -6 -6 6
kptrlatt13 6 -6 6 -6 6 6 -6 -6 6
kptrlatt14 6 -6 6 -6 6 6 -6 -6 6
kptrlatt21 8 -8 8 -8 8 8 -8 -8 8
kptrlatt22 8 -8 8 -8 8 8 -8 -8 8
kptrlatt23 8 -8 8 -8 8 8 -8 -8 8
kptrlatt24 8 -8 8 -8 8 8 -8 -8 8
kptrlatt31 10 -10 10 -10 10 10 -10 -10 10
kptrlatt32 10 -10 10 -10 10 10 -10 -10 10
kptrlatt33 10 -10 10 -10 10 10 -10 -10 10
kptrlatt34 10 -10 10 -10 10 10 -10 -10 10
kptrlen11 4.56000000E+01
kptrlen12 4.56000000E+01
kptrlen13 4.56000000E+01
kptrlen14 4.56000000E+01
kptrlen21 6.08000000E+01
kptrlen22 6.08000000E+01
kptrlen23 6.08000000E+01
kptrlen24 6.08000000E+01
kptrlen31 7.60000000E+01
kptrlen32 7.60000000E+01
kptrlen33 7.60000000E+01
kptrlen34 7.60000000E+01
P mkmem11 28
P mkmem12 28
P mkmem13 28
P mkmem14 432
P mkmem21 60
P mkmem22 60
P mkmem23 60
P mkmem24 1024
P mkmem31 110
P mkmem32 110
P mkmem33 110
P mkmem34 2000
P mkqmem11 28
P mkqmem12 28
P mkqmem13 28
P mkqmem14 432
P mkqmem21 60
P mkqmem22 60
P mkqmem23 60
P mkqmem24 1024
P mkqmem31 110
P mkqmem32 110
P mkqmem33 110
P mkqmem34 2000
P mk1mem11 28
P mk1mem12 28
P mk1mem13 28
P mk1mem14 432
P mk1mem21 60
P mk1mem22 60
P mk1mem23 60
P mk1mem24 1024
P mk1mem31 110
P mk1mem32 110
P mk1mem33 110
P mk1mem34 2000
natom 1
nband11 4
nband12 4
nband13 4
nband14 4
nband21 4
nband22 4
nband23 4
nband24 4
nband31 4
nband32 4
nband33 4
nband34 4
nbdbuf11 0
nbdbuf12 0
nbdbuf13 0
nbdbuf14 2
nbdbuf21 0
nbdbuf22 0
nbdbuf23 0
nbdbuf24 2
nbdbuf31 0
nbdbuf32 0
nbdbuf33 0
nbdbuf34 2
ndtset 12
ngfft 16 16 16
nkpt11 28
nkpt12 28
nkpt13 28
nkpt14 432
nkpt21 60
nkpt22 60
nkpt23 60
nkpt24 1024
nkpt31 110
nkpt32 110
nkpt33 110
nkpt34 2000
nqpt11 0
nqpt12 0
nqpt13 0
nqpt14 1
nqpt21 0
nqpt22 0
nqpt23 0
nqpt24 1
nqpt31 0
nqpt32 0
nqpt33 0
nqpt34 1
nstep11 25
nstep12 25
nstep13 25
nstep14 25
nstep21 25
nstep22 25
nstep23 6
nstep24 25
nstep31 25
nstep32 25
nstep33 20
nstep34 25
nsym 48
ntime11 5
ntime12 1
ntime13 1
ntime14 1
ntime21 5
ntime22 1
ntime23 1
ntime24 1
ntime31 5
ntime32 1
ntime33 1
ntime34 1
ntypat 1
occ11 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
occ12 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
occ13 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
occ14 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ21 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ22 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ23 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ24 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ31 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ32 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ33 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ34 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
optcell11 1
optcell12 0
optcell13 0
optcell14 0
optcell21 1
optcell22 0
optcell23 0
optcell24 0
optcell31 1
optcell32 0
optcell33 0
optcell34 0
optdriver11 0
optdriver12 0
optdriver13 0
optdriver14 1
optdriver21 0
optdriver22 0
optdriver23 0
optdriver24 1
optdriver31 0
optdriver32 0
optdriver33 0
optdriver34 1
optforces 1
prtpot11 0
prtpot12 0
prtpot13 0
prtpot14 1
prtpot21 0
prtpot22 0
prtpot23 0
prtpot24 1
prtpot31 0
prtpot32 0
prtpot33 0
prtpot34 1
rfdir11 1 1 1
rfdir12 1 1 1
rfdir13 1 1 1
rfdir14 1 0 0
rfdir21 1 1 1
rfdir22 1 1 1
rfdir23 1 1 1
rfdir24 1 0 0
rfdir31 1 1 1
rfdir32 1 1 1
rfdir33 1 1 1
rfdir34 1 0 0
rfstrs11 0
rfstrs12 0
rfstrs13 0
rfstrs14 3
rfstrs21 0
rfstrs22 0
rfstrs23 0
rfstrs24 3
rfstrs31 0
rfstrs32 0
rfstrs33 0
rfstrs34 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolmxf11 1.00000000E-06
tolmxf12 5.00000000E-05
tolmxf13 5.00000000E-05
tolmxf14 5.00000000E-05
tolmxf21 1.00000000E-06
tolmxf22 5.00000000E-05
tolmxf23 5.00000000E-05
tolmxf24 5.00000000E-05
tolmxf31 1.00000000E-06
tolmxf32 5.00000000E-05
tolmxf33 5.00000000E-05
tolmxf34 5.00000000E-05
tolvrs11 1.00000000E-18
tolvrs12 1.00000000E-18
tolvrs13 0.00000000E+00
tolvrs14 1.00000000E-12
tolvrs21 1.00000000E-18
tolvrs22 1.00000000E-18
tolvrs23 0.00000000E+00
tolvrs24 1.00000000E-12
tolvrs31 1.00000000E-18
tolvrs32 1.00000000E-18
tolvrs33 0.00000000E+00
tolvrs34 1.00000000E-12
tolwfr11 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr13 5.00000000E-19
tolwfr14 0.00000000E+00
tolwfr21 0.00000000E+00
tolwfr22 0.00000000E+00
tolwfr23 1.00000000E-30
tolwfr24 0.00000000E+00
tolwfr31 0.00000000E+00
tolwfr32 0.00000000E+00
tolwfr33 5.00000000E-19
tolwfr34 0.00000000E+00
tsmear 2.00000000E-02 Hartree
typat 1
wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk12 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk13 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk14 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231
wtk21 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
wtk22 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
wtk23 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
wtk24 0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098
wtk31 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
wtk32 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
wtk33 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
wtk34 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 14.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 24.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
chkinp: Checking input parameters for consistency, jdtset= 34.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 28, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.22701
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.935850 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_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_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 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= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
1.72317576E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 137.333 137.297
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3673443600886 -2.367E+00 3.460E-02 3.058E-01 0.000E+00 0.000E+00
ETOT 2 -2.3676116444778 -2.673E-04 3.855E-04 1.274E-02 0.000E+00 0.000E+00
ETOT 3 -2.3676165953734 -4.951E-06 1.479E-04 4.668E-05 0.000E+00 0.000E+00
ETOT 4 -2.3676166203557 -2.498E-08 5.998E-06 1.441E-07 0.000E+00 0.000E+00
ETOT 5 -2.3676166204161 -6.037E-11 3.325E-06 1.797E-09 0.000E+00 0.000E+00
ETOT 6 -2.3676166204171 -9.934E-13 9.709E-07 3.770E-12 0.000E+00 0.000E+00
ETOT 7 -2.3676166204171 -1.510E-14 5.212E-07 2.599E-14 0.000E+00 0.000E+00
ETOT 8 -2.3676166204171 5.773E-15 1.627E-07 3.619E-18 0.000E+00 0.000E+00
ETOT 9 -2.3676166204171 -1.732E-14 8.460E-08 1.325E-20 0.000E+00 0.000E+00
At SCF step 9 vres2 = 1.32E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.45010386E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.45010386E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.45010386E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.732E-14, res2: 1.325E-20, residm: 8.460E-08, diffor: 0.000E+00, }
etotal : -2.36761662E+00
entropy : 0.00000000E+00
fermie : 2.83904633E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.45010386E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.45010386E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.45010386E-05, ]
pressure_GPa: -4.2664E-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 0.91192699
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.45010386402984E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.45010386402983E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.45010386402983E-05
Total energy (etotal) [Ha]= -2.36761662041709E+00
--- Iteration: (2/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3676184627829 -2.368E+00 4.684E-08 2.944E-06 0.000E+00 0.000E+00
ETOT 2 -2.3676184633987 -6.158E-10 5.504E-09 1.284E-07 0.000E+00 0.000E+00
ETOT 3 -2.3676184634431 -4.444E-11 2.190E-09 4.216E-10 0.000E+00 0.000E+00
ETOT 4 -2.3676184634433 -2.269E-13 8.232E-10 9.160E-13 0.000E+00 0.000E+00
ETOT 5 -2.3676184634433 -4.441E-16 3.268E-10 8.835E-15 0.000E+00 0.000E+00
ETOT 6 -2.3676184634434 -1.421E-14 1.366E-10 2.268E-17 0.000E+00 0.000E+00
ETOT 7 -2.3676184634433 2.043E-14 5.433E-11 3.981E-20 0.000E+00 0.000E+00
At SCF step 7 vres2 = 3.98E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12461081E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12461081E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12461081E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7983469, 3.7983469, ]
- [ 3.7983469, 0.0000000, 3.7983469, ]
- [ 3.7983469, 3.7983469, 0.0000000, ]
lattice_lengths: [ 5.37167, 5.37167, 5.37167, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0960084E+02
convergence: {deltae: 2.043E-14, res2: 3.981E-20, residm: 5.433E-11, diffor: 0.000E+00, }
etotal : -2.36761846E+00
entropy : 0.00000000E+00
fermie : 2.84395784E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12461081E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12461081E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12461081E-05, ]
pressure_GPa: -3.3087E-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 0.91124087
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.59669376319001E+00 7.59669376319001E+00 7.59669376319001E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79834688159501E+00 3.79834688159501E+00
3.79834688159501E+00 0.00000000000000E+00 3.79834688159501E+00
3.79834688159501E+00 3.79834688159501E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09600836120207E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37167367454921E+00 5.37167367454921E+00 5.37167367454921E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.12461081028061E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.12461081028061E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.12461081028061E-05
Total energy (etotal) [Ha]= -2.36761846344334E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.84303E-06
Relative =-7.78431E-07
--- Iteration: (3/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3676212270303 -2.368E+00 1.224E-07 3.462E-05 0.000E+00 0.000E+00
ETOT 2 -2.3676212342254 -7.195E-09 6.703E-09 1.505E-06 0.000E+00 0.000E+00
ETOT 3 -2.3676212347420 -5.166E-10 1.123E-08 4.940E-09 0.000E+00 0.000E+00
ETOT 4 -2.3676212347445 -2.518E-12 3.368E-10 1.069E-11 0.000E+00 0.000E+00
ETOT 5 -2.3676212347445 -1.643E-14 6.443E-10 1.027E-13 0.000E+00 0.000E+00
ETOT 6 -2.3676212347445 -3.553E-15 2.265E-11 2.545E-16 0.000E+00 0.000E+00
ETOT 7 -2.3676212347445 1.465E-14 4.461E-11 4.550E-19 0.000E+00 0.000E+00
At SCF step 7 vres2 = 4.55E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.31293547E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.31293547E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.31293547E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7926682, 3.7926682, ]
- [ 3.7926682, 0.0000000, 3.7926682, ]
- [ 3.7926682, 3.7926682, 0.0000000, ]
lattice_lengths: [ 5.36364, 5.36364, 5.36364, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0911000E+02
convergence: {deltae: 1.465E-14, res2: 4.550E-19, residm: 4.461E-11, diffor: 0.000E+00, }
etotal : -2.36762123E+00
entropy : 0.00000000E+00
fermie : 2.86087464E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.31293547E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.31293547E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.31293547E-08, ]
pressure_GPa: -3.8628E-04
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 0.90888965
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58533647921369E+00 7.58533647921369E+00 7.58533647921369E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79266823960684E+00 3.79266823960684E+00
3.79266823960684E+00 0.00000000000000E+00 3.79266823960684E+00
3.79266823960684E+00 3.79266823960684E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09110001098702E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36364286203369E+00 5.36364286203369E+00 5.36364286203369E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.31293547189272E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.31293547189000E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.31293547189000E-08
Total energy (etotal) [Ha]= -2.36762123474452E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.77130E-06
Relative =-1.17050E-06
--- Iteration: (4/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3676212347483 -2.368E+00 1.424E-11 4.745E-11 0.000E+00 0.000E+00
ETOT 2 -2.3676212347483 3.997E-15 6.777E-13 2.068E-12 0.000E+00 0.000E+00
ETOT 3 -2.3676212347483 -8.882E-16 9.596E-13 6.698E-15 0.000E+00 0.000E+00
ETOT 4 -2.3676212347483 -6.217E-15 9.369E-14 1.456E-17 0.000E+00 0.000E+00
ETOT 5 -2.3676212347483 3.997E-15 4.697E-14 1.412E-19 0.000E+00 0.000E+00
At SCF step 5 vres2 = 1.41E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.48796667E-12 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.48796667E-12 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.48796672E-12 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7926616, 3.7926616, ]
- [ 3.7926616, 0.0000000, 3.7926616, ]
- [ 3.7926616, 3.7926616, 0.0000000, ]
lattice_lengths: [ 5.36363, 5.36363, 5.36363, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0910943E+02
convergence: {deltae: 3.997E-15, res2: 1.412E-19, residm: 4.697E-14, diffor: 0.000E+00, }
etotal : -2.36762123E+00
entropy : 0.00000000E+00
fermie : 2.86089436E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.48796667E-12, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.48796667E-12, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.48796672E-12, ]
pressure_GPa: 1.0262E-07
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 0.90888692
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58532326408644E+00 7.58532326408644E+00 7.58532326408644E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79266163204322E+00 3.79266163204322E+00
3.79266163204322E+00 0.00000000000000E+00 3.79266163204322E+00
3.79266163204322E+00 3.79266163204322E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09109430827348E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36363351752760E+00 5.36363351752760E+00 5.36363351752760E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.48796667004776E-12 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.48796667004776E-12 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -3.48796672425787E-12
Total energy (etotal) [Ha]= -2.36762123474829E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.76899E-12
Relative =-1.59189E-12
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 3.4880E-10 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.940E-17; max= 46.970E-15
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= 7.585323264086 7.585323264086 7.585323264086 bohr
= 4.013980191142 4.013980191142 4.013980191142 angstroms
prteigrs : about to open file telast_6o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.28609 Average Vxc (hartree)= -0.36794
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.10163 0.57914 0.65984 0.70826
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.73075720865346E-01
hartree : 3.66851028932304E-03
xc : -1.11705321213746E+00
Ewald energy : -2.71997364056930E+00
psp_core : 1.57930964148418E-02
local_psp : 1.66684919965829E-01
non_local_psp : 4.24640832932572E-01
internal : -2.35316377223884E+00
'-kT*entropy' : -1.44574625094433E-02
total_energy : -2.36762123474829E+00
total_energy_eV : -6.44262502538228E+01
band_energy : 3.75087487360567E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.48796667E-12 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.48796667E-12 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.48796672E-12 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.0262E-07 GPa]
- sigma(1 1)= -1.02619505E-07 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.02619505E-07 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.02619507E-07 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 28, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
find_getdtset : getcell/=0, take data from output of dataset with index 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7926616 3.7926616 G(1)= -0.1318335 0.1318335 0.1318335
R(2)= 3.7926616 0.0000000 3.7926616 G(2)= 0.1318335 -0.1318335 0.1318335
R(3)= 3.7926616 3.7926616 0.0000000 G(3)= 0.1318335 0.1318335 -0.1318335
Unit cell volume ucvol= 1.0910943E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.23132
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.978210 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file telast_6o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 137.333 137.297
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3676212347483 -2.368E+00 4.287E-15 4.792E-22 0.000E+00 0.000E+00
At SCF step 1 vres2 = 4.79E-22 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.50192553E-12 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.50192556E-12 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.50192545E-12 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7926616, 3.7926616, ]
- [ 3.7926616, 0.0000000, 3.7926616, ]
- [ 3.7926616, 3.7926616, 0.0000000, ]
lattice_lengths: [ 5.36363, 5.36363, 5.36363, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0910943E+02
convergence: {deltae: -2.368E+00, res2: 4.792E-22, residm: 4.287E-15, diffor: 0.000E+00, }
etotal : -2.36762123E+00
entropy : 0.00000000E+00
fermie : 2.86089436E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.50192553E-12, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.50192556E-12, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.50192545E-12, ]
pressure_GPa: 1.0303E-07
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 0.90888692
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.275E-18; max= 42.868E-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= 7.585323264086 7.585323264086 7.585323264086 bohr
= 4.013980191142 4.013980191142 4.013980191142 angstroms
prteigrs : about to open file telast_6o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.28609 Average Vxc (hartree)= -0.36794
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.10163 0.57914 0.65984 0.70826
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 8.73075720866627E-01
hartree : 3.66851028967549E-03
xc : -1.11705321213788E+00
Ewald energy : -2.71997364056930E+00
psp_core : 1.57930964148418E-02
local_psp : 1.66684919963359E-01
non_local_psp : 4.24640832933808E-01
internal : -2.35316377223887E+00
'-kT*entropy' : -1.44574625094105E-02
total_energy : -2.36762123474828E+00
total_energy_eV : -6.44262502538226E+01
band_energy : 3.75087487361885E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.50192553E-12 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.50192556E-12 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.50192545E-12 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.0303E-07 GPa]
- sigma(1 1)= -1.03030189E-07 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.03030190E-07 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.03030186E-07 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 1, nkpt: 28, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
mkfilename : getden/=0, take file _DEN from output of DATASET 12.
find_getdtset : getcell/=0, take data from output of dataset with index 12.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7926616 3.7926616 G(1)= -0.1318335 0.1318335 0.1318335
R(2)= 3.7926616 0.0000000 3.7926616 G(2)= 0.1318335 -0.1318335 0.1318335
R(3)= 3.7926616 3.7926616 0.0000000 G(3)= 0.1318335 0.1318335 -0.1318335
Unit cell volume ucvol= 1.0910943E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.23132
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.978210 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file telast_6o_DS12_WFK
_setup2: Arith. and geom. avg. npw (full set) are 137.333 137.297
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 5.00E-19, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3676212347483 -2.368E+00 6.009E-16 2.342E-25 0.000E+00 0.000E+00
ETOT 2 -2.3676212347483 -1.776E-15 9.069E-17 1.763E-26 0.000E+00 0.000E+00
ETOT 3 -2.3676212347483 -1.776E-15 4.845E-17 1.321E-28 0.000E+00 0.000E+00
ETOT 4 -2.3676212347483 0.000E+00 1.375E-17 7.845E-29 0.000E+00 0.000E+00
ETOT 5 -2.3676212347483 -4.441E-16 7.321E-18 7.085E-29 0.000E+00 0.000E+00
ETOT 6 -2.3676212347483 8.882E-16 2.081E-18 4.306E-29 0.000E+00 0.000E+00
ETOT 7 -2.3676212347483 4.441E-16 1.107E-18 6.910E-29 0.000E+00 0.000E+00
ETOT 8 -2.3676212347483 -4.441E-16 3.149E-19 2.181E-28 0.000E+00 0.000E+00
At SCF step 8 max residual= 3.15E-19 < tolwfr= 5.00E-19 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.50117662E-12 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.50117659E-12 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.50117662E-12 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7926616, 3.7926616, ]
- [ 3.7926616, 0.0000000, 3.7926616, ]
- [ 3.7926616, 3.7926616, 0.0000000, ]
lattice_lengths: [ 5.36363, 5.36363, 5.36363, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0910943E+02
convergence: {deltae: -4.441E-16, res2: 2.181E-28, residm: 3.149E-19, diffor: 0.000E+00, }
etotal : -2.36762123E+00
entropy : 0.00000000E+00
fermie : 2.86089436E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.50117662E-12, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.50117659E-12, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.50117662E-12, ]
pressure_GPa: 1.0301E-07
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 0.90888692
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.685E-22; max= 31.486E-20
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= 7.585323264086 7.585323264086 7.585323264086 bohr
= 4.013980191142 4.013980191142 4.013980191142 angstroms
prteigrs : about to open file telast_6o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.28609 Average Vxc (hartree)= -0.36794
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.10163 0.57914 0.65984 0.70826
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 8.73075720866597E-01
hartree : 3.66851028967028E-03
xc : -1.11705321213786E+00
Ewald energy : -2.71997364056930E+00
psp_core : 1.57930964148418E-02
local_psp : 1.66684919963433E-01
non_local_psp : 4.24640832933741E-01
internal : -2.35316377223887E+00
'-kT*entropy' : -1.44574625094109E-02
total_energy : -2.36762123474828E+00
total_energy_eV : -6.44262502538227E+01
band_energy : 3.75087487362189E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.50117662E-12 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.50117659E-12 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.50117662E-12 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.0301E-07 GPa]
- sigma(1 1)= -1.03008155E-07 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.03008154E-07 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.03008155E-07 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 1, nkpt: 432, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 1, rfstrs: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
find_getdtset : getcell/=0, take data from output of dataset with index 13.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.22701
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.935850 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
symkchk : k-point set has full space-group symmetry.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 4
2) idir= 1 ipert= 5
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 16 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 63 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 14, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.42537937581622 -1.511E+00 1.349E-02 5.079E+00
ETOT 2 0.42213377705161 -3.246E-03 9.153E-06 2.234E-01
ETOT 3 0.42195137006673 -1.824E-04 9.178E-07 1.239E-03
ETOT 4 0.42195007726323 -1.293E-06 7.988E-09 6.818E-06
ETOT 5 0.42195007072951 -6.534E-09 3.764E-11 4.910E-08
ETOT 6 0.42195007067437 -5.513E-11 6.143E-13 1.142E-10
ETOT 7 0.42195007067424 -1.379E-13 2.334E-15 3.326E-13
At SCF step 7 vres2 = 3.33E-13 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.356E-17; max= 23.343E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.47041296E-01 eigvalue= -6.47496551E-02 local= -2.94166855E-01
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 3.85777941E-02 Hartree= 8.89851563E-02 xc= -7.72641219E-02
kin1= -1.85070759E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 8.02211890E-01 enl0= 1.93371836E-01 enl1= -1.19789433E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.51459458E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 2.12020579E-03 fr.kin= 1.35229378E+00 fr.loc= 3.24722321E-02
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 8.70489701E-01 fr.xc= -1.18423910E-01 Ewald= -2.18109136E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.57017765E-02
Resulting in :
2DEtotal= 0.4219500707E+00 Ha. Also 2DEtotal= 0.114818453429E+02 eV
(2DErelax= -1.5145945763E+00 Ha. 2DEnonrelax= 1.9365446470E+00 Ha)
( non-var. 2DEtotal : 4.2195007173E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 8 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: 14, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.16917199972884 -1.019E+00 2.283E-02 9.241E+00
ETOT 2 0.15147087068654 -1.770E-02 1.056E-04 1.617E-01
ETOT 3 0.15116362696731 -3.072E-04 1.670E-06 6.099E-05
ETOT 4 0.15116355559155 -7.138E-08 2.564E-09 1.850E-07
ETOT 5 0.15116355547578 -1.158E-10 6.732E-12 3.694E-10
ETOT 6 0.15116355547545 -3.308E-13 2.512E-14 1.403E-12
ETOT 7 0.15116355547545 -3.109E-15 1.952E-16 6.918E-16
At SCF step 7 vres2 = 6.92E-16 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.955E-19; max= 19.522E-17
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.55006452E-01 eigvalue= -3.97233227E-02 local= -8.19432856E-02
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.61540100E-01 Hartree= 1.67764088E-01 xc= -9.94835236E-02
kin1= -1.23316271E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 6.40897792E-01 enl0= 6.42631840E-04 enl1= 1.15017996E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.03652398E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -1.67034054E-03 fr.kin= 6.30689995E-01 fr.loc= -8.99761230E-02
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 9.31227414E-02 fr.xc= -5.98679743E-03 Ewald= 5.61508062E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1511635555E+00 Ha. Also 2DEtotal= 0.411336953368E+01 eV
(2DErelax= -1.0365239826E+00 Ha. 2DEnonrelax= 1.1876875381E+00 Ha)
( non-var. 2DEtotal : 1.5116355494E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
cartesian coordinates for strain terms (1/ucvol factor
for elastic tensor components not included)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 -0.0000000000 0.0000000000
1 1 1 5 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 1 5 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 1 5 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
1 4 1 4 0.4219500717 0.0000000000
1 4 1 5 0.0000000000 0.0000000000
2 4 1 4 0.2517902993 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
3 4 1 4 0.2517902993 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
1 5 1 4 -0.0000000000 0.0000000000
1 5 1 5 0.1511635549 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
3 5 1 4 0.0000000000 0.0000000000
3 5 1 5 0.0000000000 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 0.0038448578 0.0000000000
1 4 1 5 0.0000000000 0.0000000000
2 4 1 4 0.0022943423 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
3 4 1 4 0.0022943423 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
1 5 1 4 -0.0000000000 0.0000000000
1 5 1 5 0.0013774198 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
3 5 1 4 0.0000000000 0.0000000000
3 5 1 5 0.0000000000 0.0000000000
Internal strain coupling parameters, in cartesian coordinates,
zero average net force deriv. has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 -0.0000000000 0.0000000000
1 1 1 5 -0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 5 -0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 1 5 -0.0000000000 0.0000000000
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 60, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
find_getdtset : getcell/=0, take data from output of dataset with index 14.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7926616 3.7926616 G(1)= -0.1318335 0.1318335 0.1318335
R(2)= 3.7926616 0.0000000 3.7926616 G(2)= 0.1318335 -0.1318335 0.1318335
R(3)= 3.7926616 3.7926616 0.0000000 G(3)= 0.1318335 0.1318335 -0.1318335
Unit cell volume ucvol= 1.0910943E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.23132
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.978210 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 137.223 137.190
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3673759025477 -2.367E+00 3.259E-02 3.065E-01 0.000E+00 0.000E+00
ETOT 2 -2.3677211501702 -3.452E-04 1.839E-03 1.265E-02 0.000E+00 0.000E+00
ETOT 3 -2.3677260278805 -4.878E-06 1.901E-04 4.656E-05 0.000E+00 0.000E+00
ETOT 4 -2.3677260527038 -2.482E-08 3.928E-05 1.454E-07 0.000E+00 0.000E+00
ETOT 5 -2.3677260527627 -5.883E-11 2.377E-05 1.768E-09 0.000E+00 0.000E+00
ETOT 6 -2.3677260527638 -1.090E-12 1.952E-05 3.329E-12 0.000E+00 0.000E+00
ETOT 7 -2.3677260527638 -8.971E-14 9.482E-06 1.920E-14 0.000E+00 0.000E+00
ETOT 8 -2.3677260527639 -5.151E-14 9.485E-06 2.938E-18 0.000E+00 0.000E+00
ETOT 9 -2.3677260527639 -1.377E-14 4.760E-06 1.451E-20 0.000E+00 0.000E+00
At SCF step 9 vres2 = 1.45E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09516446E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.09516446E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.09516446E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7926616, 3.7926616, ]
- [ 3.7926616, 0.0000000, 3.7926616, ]
- [ 3.7926616, 3.7926616, 0.0000000, ]
lattice_lengths: [ 5.36363, 5.36363, 5.36363, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0910943E+02
convergence: {deltae: -1.377E-14, res2: 1.451E-20, residm: 4.760E-06, diffor: 0.000E+00, }
etotal : -2.36772605E+00
entropy : 0.00000000E+00
fermie : 2.86122414E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.09516446E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.09516446E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.09516446E-06, ]
pressure_GPa: -6.1642E-02
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 0.90894523
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58532326408644E+00 7.58532326408644E+00 7.58532326408644E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79266163204322E+00 3.79266163204322E+00
3.79266163204322E+00 0.00000000000000E+00 3.79266163204322E+00
3.79266163204322E+00 3.79266163204322E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09109430827348E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36363351752760E+00 5.36363351752760E+00 5.36363351752760E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.09516446126158E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.09516446126150E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.09516446126153E-06
Total energy (etotal) [Ha]= -2.36772605276391E+00
--- Iteration: (2/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3677260908733 -2.368E+00 2.448E-06 6.170E-08 0.000E+00 0.000E+00
ETOT 2 -2.3677260908861 -1.286E-11 1.205E-06 2.690E-09 0.000E+00 0.000E+00
ETOT 3 -2.3677260908871 -9.490E-13 1.229E-06 8.720E-12 0.000E+00 0.000E+00
ETOT 4 -2.3677260908871 -1.110E-14 6.022E-07 1.906E-14 0.000E+00 0.000E+00
ETOT 5 -2.3677260908871 2.665E-15 6.082E-07 1.820E-16 0.000E+00 0.000E+00
ETOT 6 -2.3677260908871 -1.332E-14 3.022E-07 4.367E-19 0.000E+00 0.000E+00
At SCF step 6 vres2 = 4.37E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.61095143E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.61095143E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.61095143E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7924232, 3.7924232, ]
- [ 3.7924232, 0.0000000, 3.7924232, ]
- [ 3.7924232, 3.7924232, 0.0000000, ]
lattice_lengths: [ 5.36330, 5.36330, 5.36330, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0908886E+02
convergence: {deltae: -1.332E-14, res2: 4.367E-19, residm: 3.022E-07, diffor: 0.000E+00, }
etotal : -2.36772609E+00
entropy : 0.00000000E+00
fermie : 2.86193647E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.61095143E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.61095143E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.61095143E-06, ]
pressure_GPa: -4.7396E-02
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 0.90884666
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58484648909454E+00 7.58484648909454E+00 7.58484648909454E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79242324454727E+00 3.79242324454727E+00
3.79242324454727E+00 0.00000000000000E+00 3.79242324454727E+00
3.79242324454727E+00 3.79242324454727E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09088857922343E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36329638669773E+00 5.36329638669773E+00 5.36329638669773E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.61095143442848E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.61095143442840E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.61095143442845E-06
Total energy (etotal) [Ha]= -2.36772609088710E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.81232E-08
Relative =-1.61012E-08
--- Iteration: (3/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3677261458274 -2.368E+00 1.765E-07 6.815E-07 0.000E+00 0.000E+00
ETOT 2 -2.3677261459691 -1.417E-10 8.175E-08 2.970E-08 0.000E+00 0.000E+00
ETOT 3 -2.3677261459794 -1.024E-11 1.825E-07 9.625E-11 0.000E+00 0.000E+00
ETOT 4 -2.3677261459794 -3.197E-14 3.931E-08 2.102E-13 0.000E+00 0.000E+00
ETOT 5 -2.3677261459794 -2.665E-15 8.417E-08 2.001E-15 0.000E+00 0.000E+00
ETOT 6 -2.3677261459794 1.110E-14 1.880E-08 4.817E-18 0.000E+00 0.000E+00
ETOT 7 -2.3677261459794 -2.887E-14 3.949E-08 9.656E-21 0.000E+00 0.000E+00
At SCF step 7 vres2 = 9.66E-21 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.06003340E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.06003340E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06003340E-10 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7916308, 3.7916308, ]
- [ 3.7916308, 0.0000000, 3.7916308, ]
- [ 3.7916308, 3.7916308, 0.0000000, ]
lattice_lengths: [ 5.36218, 5.36218, 5.36218, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0902049E+02
convergence: {deltae: -2.887E-14, res2: 9.656E-21, residm: 3.949E-08, diffor: 0.000E+00, }
etotal : -2.36772615E+00
entropy : 0.00000000E+00
fermie : 2.86430536E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.06003340E-10, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.06003340E-10, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.06003340E-10, ]
pressure_GPa: -9.0029E-06
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 0.90851910
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58326157692195E+00 7.58326157692195E+00 7.58326157692195E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79163078846098E+00 3.79163078846098E+00
3.79163078846098E+00 0.00000000000000E+00 3.79163078846098E+00
3.79163078846098E+00 3.79163078846098E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09020487336239E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36217568455290E+00 5.36217568455290E+00 5.36217568455290E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.06003339963119E-10 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.06003339908909E-10 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.06003339881804E-10
Total energy (etotal) [Ha]= -2.36772614597941E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.50923E-08
Relative =-2.32680E-08
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 3.0600E-08 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.555E-11; max= 39.486E-09
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= 7.583261576922 7.583261576922 7.583261576922 bohr
= 4.012889193283 4.012889193283 4.012889193283 angstroms
prteigrs : about to open file telast_6o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.28643 Average Vxc (hartree)= -0.36804
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-0.11276 0.62972 0.68613 0.72636
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.73142622427355E-01
hartree : 3.66632084826622E-03
xc : -1.11727084319407E+00
Ewald energy : -2.72071312907112E+00
psp_core : 1.58059810860158E-02
local_psp : 1.67046290995241E-01
non_local_psp : 4.24829575907822E-01
internal : -2.35349318100049E+00
'-kT*entropy' : -1.42329649789275E-02
total_energy : -2.36772614597941E+00
total_energy_eV : -6.44291050336042E+01
band_energy : 3.75432003754709E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.06003340E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.06003340E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06003340E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.0029E-06 GPa]
- sigma(1 1)= 9.00292757E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.00292757E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.00292757E-06 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 60, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
find_getdtset : getcell/=0, take data from output of dataset with index 21.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7916308 3.7916308 G(1)= -0.1318694 0.1318694 0.1318694
R(2)= 3.7916308 0.0000000 3.7916308 G(2)= 0.1318694 -0.1318694 0.1318694
R(3)= 3.7916308 3.7916308 0.0000000 G(3)= 0.1318694 0.1318694 -0.1318694
Unit cell volume ucvol= 1.0902049E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.23192
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.984180 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file telast_6o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 137.223 137.190
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3677261459794 -2.368E+00 1.867E-08 2.314E-23 0.000E+00 0.000E+00
At SCF step 1 vres2 = 2.31E-23 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.06000156E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.06000156E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06000156E-10 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7916308, 3.7916308, ]
- [ 3.7916308, 0.0000000, 3.7916308, ]
- [ 3.7916308, 3.7916308, 0.0000000, ]
lattice_lengths: [ 5.36218, 5.36218, 5.36218, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0902049E+02
convergence: {deltae: -2.368E+00, res2: 2.314E-23, residm: 1.867E-08, diffor: 0.000E+00, }
etotal : -2.36772615E+00
entropy : 0.00000000E+00
fermie : 2.86430536E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.06000156E-10, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.06000156E-10, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.06000156E-10, ]
pressure_GPa: -9.0028E-06
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 0.90851910
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.130E-12; max= 18.665E-09
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= 7.583261576922 7.583261576922 7.583261576922 bohr
= 4.012889193283 4.012889193283 4.012889193283 angstroms
prteigrs : about to open file telast_6o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.28643 Average Vxc (hartree)= -0.36804
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-0.11276 0.62972 0.68613 0.72636
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 8.73142622427561E-01
hartree : 3.66632084832915E-03
xc : -1.11727084319414E+00
Ewald energy : -2.72071312907112E+00
psp_core : 1.58059810860158E-02
local_psp : 1.67046290994668E-01
non_local_psp : 4.24829575908192E-01
internal : -2.35349318100049E+00
'-kT*entropy' : -1.42329649789219E-02
total_energy : -2.36772614597941E+00
total_energy_eV : -6.44291050336042E+01
band_energy : 3.75432003755762E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.06000156E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.06000156E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06000156E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.0028E-06 GPa]
- sigma(1 1)= 9.00283390E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.00283390E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.00283390E-06 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 1, nkpt: 60, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
mkfilename : getden/=0, take file _DEN from output of DATASET 22.
find_getdtset : getcell/=0, take data from output of dataset with index 22.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7916308 3.7916308 G(1)= -0.1318694 0.1318694 0.1318694
R(2)= 3.7916308 0.0000000 3.7916308 G(2)= 0.1318694 -0.1318694 0.1318694
R(3)= 3.7916308 3.7916308 0.0000000 G(3)= 0.1318694 0.1318694 -0.1318694
Unit cell volume ucvol= 1.0902049E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.23192
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.984180 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file telast_6o_DS22_WFK
_setup2: Arith. and geom. avg. npw (full set) are 137.223 137.190
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-30, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3677261459794 -2.368E+00 8.833E-09 1.884E-25 0.000E+00 0.000E+00
ETOT 2 -2.3677261459794 -3.997E-15 4.179E-09 1.023E-26 0.000E+00 0.000E+00
ETOT 3 -2.3677261459794 2.665E-15 9.469E-10 8.680E-29 0.000E+00 0.000E+00
ETOT 4 -2.3677261459794 -1.332E-15 1.976E-09 3.816E-29 0.000E+00 0.000E+00
ETOT 5 -2.3677261459794 4.441E-16 4.475E-10 5.481E-29 0.000E+00 0.000E+00
ETOT 6 -2.3677261459794 -8.882E-16 9.339E-10 7.981E-29 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.06000741E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.06000741E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06000741E-10 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum residual= 9.339E-10 exceeds tolwfr= 1.000E-30
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7916308, 3.7916308, ]
- [ 3.7916308, 0.0000000, 3.7916308, ]
- [ 3.7916308, 3.7916308, 0.0000000, ]
lattice_lengths: [ 5.36218, 5.36218, 5.36218, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0902049E+02
convergence: {deltae: -8.882E-16, res2: 7.981E-29, residm: 9.339E-10, diffor: 0.000E+00, }
etotal : -2.36772615E+00
entropy : 0.00000000E+00
fermie : 2.86430536E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.06000741E-10, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.06000741E-10, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.06000741E-10, ]
pressure_GPa: -9.0029E-06
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 0.90851910
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.966E-13; max= 93.392E-11
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= 7.583261576922 7.583261576922 7.583261576922 bohr
= 4.012889193283 4.012889193283 4.012889193283 angstroms
prteigrs : about to open file telast_6o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.28643 Average Vxc (hartree)= -0.36804
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-0.11276 0.62972 0.68613 0.72636
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 8.73142622427536E-01
hartree : 3.66632084832618E-03
xc : -1.11727084319411E+00
Ewald energy : -2.72071312907112E+00
psp_core : 1.58059810860158E-02
local_psp : 1.67046290994745E-01
non_local_psp : 4.24829575908129E-01
internal : -2.35349318100048E+00
'-kT*entropy' : -1.42329649789220E-02
total_energy : -2.36772614597940E+00
total_energy_eV : -6.44291050336039E+01
band_energy : 3.75432003755824E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.06000741E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.06000741E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06000741E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.0029E-06 GPa]
- sigma(1 1)= 9.00285111E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.00285111E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.00285111E-06 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 1, nkpt: 1024, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 1, rfstrs: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 23.
find_getdtset : getcell/=0, take data from output of dataset with index 23.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.22701
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.935850 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
symkchk : k-point set has full space-group symmetry.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 4
2) idir= 1 ipert= 5
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 16 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 144 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 24, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.48730699672849 -1.419E+00 3.540E-02 5.017E+00
ETOT 2 0.48414545645901 -3.162E-03 4.188E-05 2.212E-01
ETOT 3 0.48396561099752 -1.798E-04 2.350E-06 1.230E-03
ETOT 4 0.48396433217830 -1.279E-06 2.283E-08 6.725E-06
ETOT 5 0.48396432576344 -6.415E-09 1.362E-10 4.877E-08
ETOT 6 0.48396432570922 -5.422E-11 3.481E-13 1.135E-10
ETOT 7 0.48396432570908 -1.477E-13 3.378E-15 3.225E-13
At SCF step 7 vres2 = 3.22E-13 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.013E-17; max= 33.782E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.97016207E-01 eigvalue= -6.25331483E-02 local= -2.88968085E-01
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 4.62070120E-02 Hartree= 8.74725681E-02 xc= -7.58372679E-02
kin1= -1.67163494E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 7.56144945E-01 enl0= 1.89815698E-01 enl1= -1.19954734E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.42186435E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 2.12192187E-03 fr.kin= 1.32216107E+00 fr.loc= 3.21325762E-02
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 8.70267647E-01 fr.xc= -1.18447180E-01 Ewald= -2.18109136E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.57017765E-02
Resulting in :
2DEtotal= 0.4839643257E+00 Ha. Also 2DEtotal= 0.131693390414E+02 eV
(2DErelax= -1.4218643491E+00 Ha. 2DEnonrelax= 1.9058286748E+00 Ha)
( non-var. 2DEtotal : 4.8396432641E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 288 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.16669452491331 -1.017E+00 8.992E-02 9.211E+00
ETOT 2 0.14907763795348 -1.762E-02 2.188E-04 1.627E-01
ETOT 3 0.14876954368062 -3.081E-04 6.110E-06 6.183E-05
ETOT 4 0.14876946913872 -7.454E-08 7.241E-09 1.813E-07
ETOT 5 0.14876946902554 -1.132E-10 8.229E-11 3.953E-10
ETOT 6 0.14876946902517 -3.699E-13 1.105E-12 1.579E-12
ETOT 7 0.14876946902517 -2.887E-15 1.487E-14 6.345E-16
At SCF step 7 vres2 = 6.34E-16 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 66.008E-18; max= 14.869E-15
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.46914111E-01 eigvalue= -3.89851248E-02 local= -8.06864926E-02
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.61774619E-01 Hartree= 1.67260608E-01 xc= -9.92068136E-02
kin1= -1.23165771E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 6.45077943E-01 enl0= 8.75516770E-04 enl1= 1.17430005E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.03475257E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -1.67066861E-03 fr.kin= 6.26399629E-01 fr.loc= -8.98664662E-02
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 9.31452248E-02 fr.xc= -5.99374048E-03 Ewald= 5.61508062E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1487694690E+00 Ha. Also 2DEtotal= 0.404822312829E+01 eV
(2DErelax= -1.0347525722E+00 Ha. 2DEnonrelax= 1.1835220412E+00 Ha)
( non-var. 2DEtotal : 1.4876946853E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
cartesian coordinates for strain terms (1/ucvol factor
for elastic tensor components not included)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000000 0.0000000000
1 1 1 5 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 5 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 1 5 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
1 4 1 4 0.4839643264 0.0000000000
1 4 1 5 0.0000000000 0.0000000000
2 4 1 4 0.2291947511 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
3 4 1 4 0.2291947511 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
1 5 1 4 -0.0000000000 0.0000000000
1 5 1 5 0.1487694685 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
3 5 1 4 0.0000000000 0.0000000000
3 5 1 5 -0.0000000000 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 0.0044099388 0.0000000000
1 4 1 5 0.0000000000 0.0000000000
2 4 1 4 0.0020884490 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
3 4 1 4 0.0020884490 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
1 5 1 4 -0.0000000000 0.0000000000
1 5 1 5 0.0013556046 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
3 5 1 4 0.0000000000 0.0000000000
3 5 1 5 -0.0000000000 0.0000000000
Internal strain coupling parameters, in cartesian coordinates,
zero average net force deriv. has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 -0.0000000000 0.0000000000
1 1 1 5 -0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 5 -0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 1 5 -0.0000000000 0.0000000000
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 1, nkpt: 110, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 145, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
find_getdtset : getcell/=0, take data from output of dataset with index 24.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7916308 3.7916308 G(1)= -0.1318694 0.1318694 0.1318694
R(2)= 3.7916308 0.0000000 3.7916308 G(2)= 0.1318694 -0.1318694 0.1318694
R(3)= 3.7916308 3.7916308 0.0000000 G(3)= 0.1318694 0.1318694 -0.1318694
Unit cell volume ucvol= 1.0902049E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.23192
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.984180 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 137.284 137.251
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3674338912960 -2.367E+00 3.440E-02 3.049E-01 0.000E+00 0.000E+00
ETOT 2 -2.3677208873934 -2.870E-04 3.344E-04 1.291E-02 0.000E+00 0.000E+00
ETOT 3 -2.3677258561248 -4.969E-06 1.451E-04 4.497E-05 0.000E+00 0.000E+00
ETOT 4 -2.3677258798960 -2.377E-08 2.848E-05 1.300E-07 0.000E+00 0.000E+00
ETOT 5 -2.3677258799522 -5.620E-11 4.092E-05 1.503E-09 0.000E+00 0.000E+00
ETOT 6 -2.3677258799532 -9.241E-13 6.447E-06 3.348E-12 0.000E+00 0.000E+00
ETOT 7 -2.3677258799532 -7.994E-14 1.215E-05 1.675E-14 0.000E+00 0.000E+00
ETOT 8 -2.3677258799533 -4.219E-14 1.911E-06 3.480E-18 0.000E+00 0.000E+00
ETOT 9 -2.3677258799533 -3.197E-14 3.526E-06 8.032E-21 0.000E+00 0.000E+00
At SCF step 9 vres2 = 8.03E-21 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.54770486E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.54770486E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.54770486E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7916308, 3.7916308, ]
- [ 3.7916308, 0.0000000, 3.7916308, ]
- [ 3.7916308, 3.7916308, 0.0000000, ]
lattice_lengths: [ 5.36218, 5.36218, 5.36218, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0902049E+02
convergence: {deltae: -3.197E-14, res2: 8.032E-21, residm: 3.526E-06, diffor: 0.000E+00, }
etotal : -2.36772588E+00
entropy : 0.00000000E+00
fermie : 2.86557894E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.54770486E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.54770486E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.54770486E-07, ]
pressure_GPa: 1.3380E-02
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 0.90853558
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58326157692195E+00 7.58326157692195E+00 7.58326157692195E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79163078846098E+00 3.79163078846098E+00
3.79163078846098E+00 0.00000000000000E+00 3.79163078846098E+00
3.79163078846098E+00 3.79163078846098E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09020487336239E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36217568455290E+00 5.36217568455290E+00 5.36217568455290E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-4.54770485711087E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -4.54770485711168E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -4.54770485711141E-07
Total energy (etotal) [Ha]= -2.36772587995332E+00
--- Iteration: (2/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3677258817481 -2.368E+00 1.194E-06 2.905E-09 0.000E+00 0.000E+00
ETOT 2 -2.3677258817487 -6.155E-13 1.041E-06 1.266E-10 0.000E+00 0.000E+00
ETOT 3 -2.3677258817488 -4.352E-14 9.051E-07 4.097E-13 0.000E+00 0.000E+00
ETOT 4 -2.3677258817488 -4.885E-15 9.015E-07 8.924E-16 0.000E+00 0.000E+00
ETOT 5 -2.3677258817488 1.776E-15 7.842E-07 8.691E-18 0.000E+00 0.000E+00
ETOT 6 -2.3677258817488 -5.773E-15 7.782E-07 2.117E-20 0.000E+00 0.000E+00
At SCF step 6 vres2 = 2.12E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.49969672E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.49969672E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.49969672E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7916825, 3.7916825, ]
- [ 3.7916825, 0.0000000, 3.7916825, ]
- [ 3.7916825, 3.7916825, 0.0000000, ]
lattice_lengths: [ 5.36225, 5.36225, 5.36225, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0902495E+02
convergence: {deltae: -5.773E-15, res2: 2.117E-20, residm: 7.782E-07, diffor: 0.000E+00, }
etotal : -2.36772588E+00
entropy : 0.00000000E+00
fermie : 2.86542414E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.49969672E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.49969672E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.49969672E-07, ]
pressure_GPa: 1.0296E-02
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 0.90855694
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58336503622847E+00 7.58336503622847E+00 7.58336503622847E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79168251811424E+00 3.79168251811424E+00
3.79168251811424E+00 0.00000000000000E+00 3.79168251811424E+00
3.79168251811424E+00 3.79168251811424E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09024949534114E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36224884133012E+00 5.36224884133012E+00 5.36224884133012E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.49969672167803E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.49969672167776E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -3.49969672167803E-07
Total energy (etotal) [Ha]= -2.36772588174880E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.79548E-09
Relative =-7.58316E-10
--- Iteration: (3/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3677258843584 -2.368E+00 6.307E-07 3.241E-08 0.000E+00 0.000E+00
ETOT 2 -2.3677258843651 -6.744E-12 5.513E-07 1.412E-09 0.000E+00 0.000E+00
ETOT 3 -2.3677258843656 -4.716E-13 4.639E-07 4.572E-12 0.000E+00 0.000E+00
ETOT 4 -2.3677258843656 -2.442E-14 4.779E-07 9.986E-15 0.000E+00 0.000E+00
ETOT 5 -2.3677258843656 3.109E-15 4.017E-07 9.623E-17 0.000E+00 0.000E+00
ETOT 6 -2.3677258843656 1.243E-14 4.130E-07 2.299E-19 0.000E+00 0.000E+00
At SCF step 6 vres2 = 2.30E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74973861E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.74973861E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.74973861E-09 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7918553, 3.7918553, ]
- [ 3.7918553, 0.0000000, 3.7918553, ]
- [ 3.7918553, 3.7918553, 0.0000000, ]
lattice_lengths: [ 5.36249, 5.36249, 5.36249, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0903985E+02
convergence: {deltae: 1.243E-14, res2: 2.299E-19, residm: 4.130E-07, diffor: 0.000E+00, }
etotal : -2.36772588E+00
entropy : 0.00000000E+00
fermie : 2.86490714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.74973861E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.74973861E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.74973861E-09, ]
pressure_GPa: 5.1479E-05
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 0.90862830
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58371058747074E+00 7.58371058747074E+00 7.58371058747074E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79185529373537E+00 3.79185529373537E+00
3.79185529373537E+00 0.00000000000000E+00 3.79185529373537E+00
3.79185529373537E+00 3.79185529373537E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09039854034929E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36249318295678E+00 5.36249318295678E+00 5.36249318295678E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.74973860774712E-09 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.74973860769291E-09 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.74973860769291E-09
Total energy (etotal) [Ha]= -2.36772588436562E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.61682E-09
Relative =-1.10520E-09
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.7497E-07 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 93.888E-11; max= 41.303E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.583710587471 7.583710587471 7.583710587471 bohr
= 4.013126799432 4.013126799432 4.013126799432 angstroms
prteigrs : about to open file telast_6o_DS31_EIG
Fermi (or HOMO) energy (hartree) = 0.28649 Average Vxc (hartree)= -0.36801
Eigenvalues (hartree) for nkpt= 110 k points:
kpt# 1, nband= 4, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
-0.11799 0.66023 0.70254 0.73608
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 31, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.73049858207683E-01
hartree : 3.66833775532926E-03
xc : -1.11722652895205E+00
Ewald energy : -2.72055204316456E+00
psp_core : 1.58031737668396E-02
local_psp : 1.66941940692400E-01
non_local_psp : 4.24818565784936E-01
internal : -2.35349669590943E+00
'-kT*entropy' : -1.42291884561921E-02
total_energy : -2.36772588436562E+00
total_energy_eV : -6.44290979147309E+01
band_energy : 3.75283499726026E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74973861E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.74973861E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.74973861E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.1479E-05 GPa]
- sigma(1 1)= -5.14790785E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.14790785E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.14790785E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 1, nkpt: 110, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 145, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
find_getdtset : getcell/=0, take data from output of dataset with index 31.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7918553 3.7918553 G(1)= -0.1318616 0.1318616 0.1318616
R(2)= 3.7918553 0.0000000 3.7918553 G(2)= 0.1318616 -0.1318616 0.1318616
R(3)= 3.7918553 3.7918553 0.0000000 G(3)= 0.1318616 0.1318616 -0.1318616
Unit cell volume ucvol= 1.0903985E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.23179
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.982879 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file telast_6o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 137.284 137.251
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3677258843656 -2.368E+00 3.565E-07 5.991E-22 0.000E+00 0.000E+00
At SCF step 1 vres2 = 5.99E-22 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74972913E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.74972913E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.74972913E-09 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7918553, 3.7918553, ]
- [ 3.7918553, 0.0000000, 3.7918553, ]
- [ 3.7918553, 3.7918553, 0.0000000, ]
lattice_lengths: [ 5.36249, 5.36249, 5.36249, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0903985E+02
convergence: {deltae: -2.368E+00, res2: 5.991E-22, residm: 3.565E-07, diffor: 0.000E+00, }
etotal : -2.36772588E+00
entropy : 0.00000000E+00
fermie : 2.86490714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.74972913E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.74972913E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.74972913E-09, ]
pressure_GPa: 5.1479E-05
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 0.90862830
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 81.024E-11; max= 35.649E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.583710587471 7.583710587471 7.583710587471 bohr
= 4.013126799432 4.013126799432 4.013126799432 angstroms
prteigrs : about to open file telast_6o_DS32_EIG
Fermi (or HOMO) energy (hartree) = 0.28649 Average Vxc (hartree)= -0.36801
Eigenvalues (hartree) for nkpt= 110 k points:
kpt# 1, nband= 4, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
-0.11799 0.66023 0.70254 0.73608
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 32, }
comment : Components of total free energy in Hartree
kinetic : 8.73049858206737E-01
hartree : 3.66833775492692E-03
xc : -1.11722652895163E+00
Ewald energy : -2.72055204316456E+00
psp_core : 1.58031737668396E-02
local_psp : 1.66941940694539E-01
non_local_psp : 4.24818565783762E-01
internal : -2.35349669590939E+00
'-kT*entropy' : -1.42291884562396E-02
total_energy : -2.36772588436563E+00
total_energy_eV : -6.44290979147312E+01
band_energy : 3.75283499720433E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74972913E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.74972913E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.74972913E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.1479E-05 GPa]
- sigma(1 1)= -5.14787997E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.14787997E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.14787997E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 1, nkpt: 110, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 145, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
mkfilename : getden/=0, take file _DEN from output of DATASET 32.
find_getdtset : getcell/=0, take data from output of dataset with index 32.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7918553 3.7918553 G(1)= -0.1318616 0.1318616 0.1318616
R(2)= 3.7918553 0.0000000 3.7918553 G(2)= 0.1318616 -0.1318616 0.1318616
R(3)= 3.7918553 3.7918553 0.0000000 G(3)= 0.1318616 0.1318616 -0.1318616
Unit cell volume ucvol= 1.0903985E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.23179
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.982879 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file telast_6o_DS32_WFK
_setup2: Arith. and geom. avg. npw (full set) are 137.284 137.251
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 5.00E-19, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.3677258843656 -2.368E+00 3.074E-07 3.109E-25 0.000E+00 0.000E+00
ETOT 2 -2.3677258843656 3.109E-15 2.648E-07 2.379E-26 0.000E+00 0.000E+00
ETOT 3 -2.3677258843656 -3.109E-15 2.244E-07 9.337E-29 0.000E+00 0.000E+00
ETOT 4 -2.3677258843656 0.000E+00 2.280E-07 3.870E-29 0.000E+00 0.000E+00
ETOT 5 -2.3677258843656 -8.882E-16 1.939E-07 6.280E-29 0.000E+00 0.000E+00
ETOT 6 -2.3677258843656 4.441E-16 1.961E-07 1.082E-28 0.000E+00 0.000E+00
ETOT 7 -2.3677258843656 -8.882E-16 1.674E-07 2.098E-29 0.000E+00 0.000E+00
ETOT 8 -2.3677258843656 0.000E+00 1.685E-07 6.098E-29 0.000E+00 0.000E+00
ETOT 9 -2.3677258843656 4.441E-16 1.445E-07 6.450E-29 0.000E+00 0.000E+00
ETOT 10 -2.3677258843656 -1.332E-15 1.447E-07 1.443E-28 0.000E+00 0.000E+00
ETOT 11 -2.3677258843656 4.441E-16 1.248E-07 9.363E-29 0.000E+00 0.000E+00
ETOT 12 -2.3677258843656 4.441E-16 1.241E-07 9.168E-29 0.000E+00 0.000E+00
ETOT 13 -2.3677258843656 -1.332E-15 1.077E-07 2.812E-28 0.000E+00 0.000E+00
ETOT 14 -2.3677258843656 0.000E+00 1.063E-07 3.076E-28 0.000E+00 0.000E+00
ETOT 15 -2.3677258843656 4.441E-16 9.289E-08 2.694E-29 0.000E+00 0.000E+00
ETOT 16 -2.3677258843656 -8.882E-16 9.093E-08 2.729E-28 0.000E+00 0.000E+00
ETOT 17 -2.3677258843656 0.000E+00 8.009E-08 2.220E-28 0.000E+00 0.000E+00
ETOT 18 -2.3677258843656 0.000E+00 7.769E-08 4.346E-29 0.000E+00 0.000E+00
ETOT 19 -2.3677258843656 0.000E+00 6.902E-08 7.508E-29 0.000E+00 0.000E+00
ETOT 20 -2.3677258843656 0.000E+00 6.630E-08 8.700E-29 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74972986E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.74972986E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.74972986E-09 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum residual= 6.630E-08 exceeds tolwfr= 5.000E-19
--- !ResultsGS
iteration_state: {dtset: 33, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7918553, 3.7918553, ]
- [ 3.7918553, 0.0000000, 3.7918553, ]
- [ 3.7918553, 3.7918553, 0.0000000, ]
lattice_lengths: [ 5.36249, 5.36249, 5.36249, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0903985E+02
convergence: {deltae: 0.000E+00, res2: 8.700E-29, residm: 6.630E-08, diffor: 0.000E+00, }
etotal : -2.36772588E+00
entropy : 0.00000000E+00
fermie : 2.86490714E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.74972986E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.74972986E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.74972986E-09, ]
pressure_GPa: 5.1479E-05
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 0.90862830
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.069E-11; max= 66.304E-09
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= 7.583710587471 7.583710587471 7.583710587471 bohr
= 4.013126799432 4.013126799432 4.013126799432 angstroms
prteigrs : about to open file telast_6o_DS33_EIG
Fermi (or HOMO) energy (hartree) = 0.28649 Average Vxc (hartree)= -0.36801
Eigenvalues (hartree) for nkpt= 110 k points:
kpt# 1, nband= 4, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
-0.11799 0.66023 0.70254 0.73608
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 33, }
comment : Components of total free energy in Hartree
kinetic : 8.73049858206763E-01
hartree : 3.66833775493316E-03
xc : -1.11722652895165E+00
Ewald energy : -2.72055204316456E+00
psp_core : 1.58031737668396E-02
local_psp : 1.66941940694453E-01
non_local_psp : 4.24818565783835E-01
internal : -2.35349669590939E+00
'-kT*entropy' : -1.42291884562437E-02
total_energy : -2.36772588436563E+00
total_energy_eV : -6.44290979147311E+01
band_energy : 3.75283499720081E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74972986E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.74972986E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.74972986E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.1479E-05 GPa]
- sigma(1 1)= -5.14788213E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.14788213E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.14788213E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 34 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 34, }
dimensions: {natom: 1, nkpt: 2000, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 145, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 1, rfstrs: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 33.
find_getdtset : getcell/=0, take data from output of dataset with index 33.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+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= 16 16 16
ecut(hartree)= 8.820 => boxcut(ratio)= 2.22701
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.935850 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
symkchk : k-point set has full space-group symmetry.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 4
2) idir= 1 ipert= 5
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 16 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 275 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 34, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.48541271017091 -1.430E+00 5.095E-02 4.991E+00
ETOT 2 0.48226502337769 -3.148E-03 1.885E-04 2.204E-01
ETOT 3 0.48208632604958 -1.787E-04 6.139E-06 1.226E-03
ETOT 4 0.48208505471274 -1.271E-06 6.855E-08 6.714E-06
ETOT 5 0.48208504831597 -6.397E-09 6.662E-10 4.855E-08
ETOT 6 0.48208504826176 -5.421E-11 1.586E-11 1.120E-10
ETOT 7 0.48208504826162 -1.352E-13 1.977E-13 3.230E-13
At SCF step 7 vres2 = 3.23E-13 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 88.356E-17; max= 19.771E-14
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.07451317E-01 eigvalue= -6.18519257E-02 local= -2.87123146E-01
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 4.64313317E-02 Hartree= 8.69677757E-02 xc= -7.54012621E-02
kin1= -1.69836212E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 7.55551740E-01 enl0= 1.88721709E-01 enl1= -1.19537566E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.43299024E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 2.12259805E-03 fr.kin= 1.33114038E+00 fr.loc= 3.22835665E-02
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 8.70376084E-01 fr.xc= -1.18439989E-01 Ewald= -2.18109136E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.57017765E-02
Resulting in :
2DEtotal= 0.4820850483E+00 Ha. Also 2DEtotal= 0.131182013014E+02 eV
(2DErelax= -1.4329902357E+00 Ha. 2DEnonrelax= 1.9150752839E+00 Ha)
( non-var. 2DEtotal : 4.8208504939E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 550 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
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: 34, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 0.16649315610477 -1.018E+00 1.379E-01 9.182E+00
ETOT 2 0.14898581427694 -1.751E-02 4.469E-04 1.634E-01
ETOT 3 0.14867690133474 -3.089E-04 1.854E-05 6.182E-05
ETOT 4 0.14867682734890 -7.399E-08 3.926E-08 1.828E-07
ETOT 5 0.14867682723600 -1.129E-10 9.586E-10 3.734E-10
ETOT 6 0.14867682723567 -3.308E-13 1.163E-11 1.448E-12
ETOT 7 0.14867682723567 -1.332E-15 2.194E-13 6.785E-16
At SCF step 7 vres2 = 6.79E-16 < tolvrs= 1.00E-12 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.962E-17; max= 21.944E-14
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.47124765E-01 eigvalue= -3.88627917E-02 local= -8.05442268E-02
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.61115324E-01 Hartree= 1.66952663E-01 xc= -9.89850912E-02
kin1= -1.23492452E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 6.45671224E-01 enl0= 9.26986827E-04 enl1= 1.17999411E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.03575691E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -1.67137823E-03 fr.kin= 6.27367546E-01 fr.loc= -8.99257087E-02
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 9.31479391E-02 fr.xc= -5.99272616E-03 Ewald= 5.61508062E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1486768272E+00 Ha. Also 2DEtotal= 0.404570221700E+01 eV
(2DErelax= -1.0357569067E+00 Ha. 2DEnonrelax= 1.1844337340E+00 Ha)
( non-var. 2DEtotal : 1.4867682670E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
cartesian coordinates for strain terms (1/ucvol factor
for elastic tensor components not included)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000000 0.0000000000
1 1 1 5 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 5 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 1 5 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
1 4 1 4 0.4820850494 0.0000000000
1 4 1 5 0.0000000000 0.0000000000
2 4 1 4 0.2296740565 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
3 4 1 4 0.2296740565 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
1 5 1 4 -0.0000000000 0.0000000000
1 5 1 5 0.1486768267 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
3 5 1 4 0.0000000000 0.0000000000
3 5 1 5 -0.0000000000 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 0.0043928146 0.0000000000
1 4 1 5 0.0000000000 0.0000000000
2 4 1 4 0.0020928165 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
3 4 1 4 0.0020928165 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
1 5 1 4 -0.0000000000 0.0000000000
1 5 1 5 0.0013547604 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
3 5 1 4 0.0000000000 0.0000000000
3 5 1 5 -0.0000000000 0.0000000000
Internal strain coupling parameters, in cartesian coordinates,
zero average net force deriv. has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 -0.0000000000 0.0000000000
1 1 1 5 -0.0000000000 0.0000000000
2 1 1 4 -0.0000000000 0.0000000000
2 1 1 5 -0.0000000000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 1 5 -0.0000000000 0.0000000000
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell11 7.5853232641E+00 7.5853232641E+00 7.5853232641E+00 Bohr
acell12 7.5853232641E+00 7.5853232641E+00 7.5853232641E+00 Bohr
acell13 7.5853232641E+00 7.5853232641E+00 7.5853232641E+00 Bohr
acell14 7.5853232641E+00 7.5853232641E+00 7.5853232641E+00 Bohr
acell21 7.5832615769E+00 7.5832615769E+00 7.5832615769E+00 Bohr
acell22 7.5832615769E+00 7.5832615769E+00 7.5832615769E+00 Bohr
acell23 7.5832615769E+00 7.5832615769E+00 7.5832615769E+00 Bohr
acell24 7.5832615769E+00 7.5832615769E+00 7.5832615769E+00 Bohr
acell31 7.5837105875E+00 7.5837105875E+00 7.5837105875E+00 Bohr
acell32 7.5837105875E+00 7.5837105875E+00 7.5837105875E+00 Bohr
acell33 7.5837105875E+00 7.5837105875E+00 7.5837105875E+00 Bohr
acell34 7.5837105875E+00 7.5837105875E+00 7.5837105875E+00 Bohr
amu 2.69815390E+01
dilatmx 1.05000000E+00
ecut 8.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal11 -2.3676212347E+00
etotal12 -2.3676212347E+00
etotal13 -2.3676212347E+00
etotal14 1.5116355548E-01
etotal21 -2.3677261460E+00
etotal22 -2.3677261460E+00
etotal23 -2.3677261460E+00
etotal24 1.4876946903E-01
etotal31 -2.3677258844E+00
etotal32 -2.3677258844E+00
etotal33 -2.3677258844E+00
etotal34 1.4867682724E-01
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart33 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getcell -1
getden11 0
getden12 0
getden13 -1
getden14 0
getden21 0
getden22 0
getden23 -1
getden24 0
getden31 0
getden32 0
getden33 -1
getden34 0
getwfk11 0
getwfk12 -1
getwfk13 -1
getwfk14 -1
getwfk21 0
getwfk22 -1
getwfk23 -1
getwfk24 -1
getwfk31 0
getwfk32 -1
getwfk33 -1
getwfk34 -1
ionmov11 2
ionmov12 0
ionmov13 0
ionmov14 0
ionmov21 2
ionmov22 0
ionmov23 0
ionmov24 0
ionmov31 2
ionmov32 0
ionmov33 0
ionmov34 0
ixc -1012
jdtset 11 12 13 14 21 22 23 24 31 32
33 34
kpt11 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt12 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt13 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt14 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-8.33333333E-02 4.16666667E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
kpt21 -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 1.25000000E-01
-6.25000000E-02 5.00000000E-01 0.00000000E+00
-1.25000000E-01 -4.37500000E-01 0.00000000E+00
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.12500000E-01 0.00000000E+00
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -3.12500000E-01 1.25000000E-01
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
-6.25000000E-02 3.75000000E-01 0.00000000E+00
-1.25000000E-01 4.37500000E-01 0.00000000E+00
-1.87500000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 0.00000000E+00
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-1.25000000E-01 -4.37500000E-01 1.25000000E-01
-6.25000000E-02 -4.37500000E-01 1.87500000E-01
-3.12500000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.87500000E-01
-6.25000000E-02 -3.75000000E-01 2.50000000E-01
-6.25000000E-02 2.50000000E-01 0.00000000E+00
-1.25000000E-01 3.12500000E-01 0.00000000E+00
-1.87500000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 4.37500000E-01 0.00000000E+00
-3.12500000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 6.25000000E-02
-1.87500000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -4.37500000E-01 0.00000000E+00
-3.12500000E-01 -4.37500000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 1.25000000E-01
-1.87500000E-01 -4.37500000E-01 1.87500000E-01
-1.25000000E-01 -4.37500000E-01 2.50000000E-01
-6.25000000E-02 -4.37500000E-01 3.12500000E-01
-6.25000000E-02 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.87500000E-01 0.00000000E+00
-1.87500000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.12500000E-01 0.00000000E+00
kpt22 -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 1.25000000E-01
-6.25000000E-02 5.00000000E-01 0.00000000E+00
-1.25000000E-01 -4.37500000E-01 0.00000000E+00
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.12500000E-01 0.00000000E+00
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -3.12500000E-01 1.25000000E-01
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
-6.25000000E-02 3.75000000E-01 0.00000000E+00
-1.25000000E-01 4.37500000E-01 0.00000000E+00
-1.87500000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 0.00000000E+00
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-1.25000000E-01 -4.37500000E-01 1.25000000E-01
-6.25000000E-02 -4.37500000E-01 1.87500000E-01
-3.12500000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.87500000E-01
-6.25000000E-02 -3.75000000E-01 2.50000000E-01
-6.25000000E-02 2.50000000E-01 0.00000000E+00
-1.25000000E-01 3.12500000E-01 0.00000000E+00
-1.87500000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 4.37500000E-01 0.00000000E+00
-3.12500000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 6.25000000E-02
-1.87500000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -4.37500000E-01 0.00000000E+00
-3.12500000E-01 -4.37500000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 1.25000000E-01
-1.87500000E-01 -4.37500000E-01 1.87500000E-01
-1.25000000E-01 -4.37500000E-01 2.50000000E-01
-6.25000000E-02 -4.37500000E-01 3.12500000E-01
-6.25000000E-02 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.87500000E-01 0.00000000E+00
-1.87500000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.12500000E-01 0.00000000E+00
kpt23 -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 1.25000000E-01
-6.25000000E-02 5.00000000E-01 0.00000000E+00
-1.25000000E-01 -4.37500000E-01 0.00000000E+00
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.12500000E-01 0.00000000E+00
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -3.12500000E-01 1.25000000E-01
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
-6.25000000E-02 3.75000000E-01 0.00000000E+00
-1.25000000E-01 4.37500000E-01 0.00000000E+00
-1.87500000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 0.00000000E+00
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-1.25000000E-01 -4.37500000E-01 1.25000000E-01
-6.25000000E-02 -4.37500000E-01 1.87500000E-01
-3.12500000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.87500000E-01
-6.25000000E-02 -3.75000000E-01 2.50000000E-01
-6.25000000E-02 2.50000000E-01 0.00000000E+00
-1.25000000E-01 3.12500000E-01 0.00000000E+00
-1.87500000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 4.37500000E-01 0.00000000E+00
-3.12500000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 6.25000000E-02
-1.87500000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -4.37500000E-01 0.00000000E+00
-3.12500000E-01 -4.37500000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 1.25000000E-01
-1.87500000E-01 -4.37500000E-01 1.87500000E-01
-1.25000000E-01 -4.37500000E-01 2.50000000E-01
-6.25000000E-02 -4.37500000E-01 3.12500000E-01
-6.25000000E-02 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.87500000E-01 0.00000000E+00
-1.87500000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.12500000E-01 0.00000000E+00
kpt24 -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -6.25000000E-02 0.00000000E+00
-6.25000000E-02 -6.25000000E-02 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-1.87500000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 6.25000000E-02
-6.25000000E-02 -1.25000000E-01 1.25000000E-01
-2.50000000E-01 -6.25000000E-02 0.00000000E+00
-1.87500000E-01 -6.25000000E-02 6.25000000E-02
-1.25000000E-01 -6.25000000E-02 1.25000000E-01
-6.25000000E-02 -6.25000000E-02 1.87500000E-01
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 -1.87500000E-01 0.00000000E+00
-1.87500000E-01 -1.87500000E-01 6.25000000E-02
-1.25000000E-01 -1.87500000E-01 1.25000000E-01
-6.25000000E-02 -1.87500000E-01 1.87500000E-01
-3.12500000E-01 -1.25000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 6.25000000E-02
-1.87500000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.87500000E-01
-6.25000000E-02 -1.25000000E-01 2.50000000E-01
-3.75000000E-01 -6.25000000E-02 0.00000000E+00
-3.12500000E-01 -6.25000000E-02 6.25000000E-02
-2.50000000E-01 -6.25000000E-02 1.25000000E-01
-1.87500000E-01 -6.25000000E-02 1.87500000E-01
-1.25000000E-01 -6.25000000E-02 2.50000000E-01
-6.25000000E-02 -6.25000000E-02 3.12500000E-01
-6.25000000E-02 5.00000000E-01 0.00000000E+00
-1.25000000E-01 -4.37500000E-01 0.00000000E+00
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.12500000E-01 0.00000000E+00
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -3.12500000E-01 1.25000000E-01
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
-3.12500000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 1.87500000E-01
-6.25000000E-02 -2.50000000E-01 2.50000000E-01
-3.75000000E-01 -1.87500000E-01 0.00000000E+00
kpt31 -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
kpt32 -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
kpt33 -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
kpt34 -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-1.00000000E-01 -5.00000000E-02 0.00000000E+00
-5.00000000E-02 -5.00000000E-02 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-1.50000000E-01 -1.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.00000000E-01 5.00000000E-02
-5.00000000E-02 -1.00000000E-01 1.00000000E-01
-2.00000000E-01 -5.00000000E-02 0.00000000E+00
-1.50000000E-01 -5.00000000E-02 5.00000000E-02
-1.00000000E-01 -5.00000000E-02 1.00000000E-01
-5.00000000E-02 -5.00000000E-02 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-2.00000000E-01 -1.50000000E-01 0.00000000E+00
-1.50000000E-01 -1.50000000E-01 5.00000000E-02
-1.00000000E-01 -1.50000000E-01 1.00000000E-01
-5.00000000E-02 -1.50000000E-01 1.50000000E-01
-2.50000000E-01 -1.00000000E-01 0.00000000E+00
-2.00000000E-01 -1.00000000E-01 5.00000000E-02
-1.50000000E-01 -1.00000000E-01 1.00000000E-01
-1.00000000E-01 -1.00000000E-01 1.50000000E-01
-5.00000000E-02 -1.00000000E-01 2.00000000E-01
-3.00000000E-01 -5.00000000E-02 0.00000000E+00
-2.50000000E-01 -5.00000000E-02 5.00000000E-02
-2.00000000E-01 -5.00000000E-02 1.00000000E-01
-1.50000000E-01 -5.00000000E-02 1.50000000E-01
-1.00000000E-01 -5.00000000E-02 2.00000000E-01
-5.00000000E-02 -5.00000000E-02 2.50000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-2.50000000E-01 -2.00000000E-01 0.00000000E+00
-2.00000000E-01 -2.00000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 1.00000000E-01
-1.00000000E-01 -2.00000000E-01 1.50000000E-01
-5.00000000E-02 -2.00000000E-01 2.00000000E-01
-3.00000000E-01 -1.50000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt11 1
kptopt12 1
kptopt13 1
kptopt14 2
kptopt21 1
kptopt22 1
kptopt23 1
kptopt24 2
kptopt31 1
kptopt32 1
kptopt33 1
kptopt34 2
kptrlatt11 6 -6 6 -6 6 6 -6 -6 6
kptrlatt12 6 -6 6 -6 6 6 -6 -6 6
kptrlatt13 6 -6 6 -6 6 6 -6 -6 6
kptrlatt14 6 -6 6 -6 6 6 -6 -6 6
kptrlatt21 8 -8 8 -8 8 8 -8 -8 8
kptrlatt22 8 -8 8 -8 8 8 -8 -8 8
kptrlatt23 8 -8 8 -8 8 8 -8 -8 8
kptrlatt24 8 -8 8 -8 8 8 -8 -8 8
kptrlatt31 10 -10 10 -10 10 10 -10 -10 10
kptrlatt32 10 -10 10 -10 10 10 -10 -10 10
kptrlatt33 10 -10 10 -10 10 10 -10 -10 10
kptrlatt34 10 -10 10 -10 10 10 -10 -10 10
kptrlen11 4.56000000E+01
kptrlen12 4.56000000E+01
kptrlen13 4.56000000E+01
kptrlen14 4.56000000E+01
kptrlen21 6.08000000E+01
kptrlen22 6.08000000E+01
kptrlen23 6.08000000E+01
kptrlen24 6.08000000E+01
kptrlen31 7.60000000E+01
kptrlen32 7.60000000E+01
kptrlen33 7.60000000E+01
kptrlen34 7.60000000E+01
P mkmem11 28
P mkmem12 28
P mkmem13 28
P mkmem14 432
P mkmem21 60
P mkmem22 60
P mkmem23 60
P mkmem24 1024
P mkmem31 110
P mkmem32 110
P mkmem33 110
P mkmem34 2000
P mkqmem11 28
P mkqmem12 28
P mkqmem13 28
P mkqmem14 432
P mkqmem21 60
P mkqmem22 60
P mkqmem23 60
P mkqmem24 1024
P mkqmem31 110
P mkqmem32 110
P mkqmem33 110
P mkqmem34 2000
P mk1mem11 28
P mk1mem12 28
P mk1mem13 28
P mk1mem14 432
P mk1mem21 60
P mk1mem22 60
P mk1mem23 60
P mk1mem24 1024
P mk1mem31 110
P mk1mem32 110
P mk1mem33 110
P mk1mem34 2000
natom 1
nband11 4
nband12 4
nband13 4
nband14 4
nband21 4
nband22 4
nband23 4
nband24 4
nband31 4
nband32 4
nband33 4
nband34 4
nbdbuf11 0
nbdbuf12 0
nbdbuf13 0
nbdbuf14 2
nbdbuf21 0
nbdbuf22 0
nbdbuf23 0
nbdbuf24 2
nbdbuf31 0
nbdbuf32 0
nbdbuf33 0
nbdbuf34 2
ndtset 12
ngfft 16 16 16
nkpt11 28
nkpt12 28
nkpt13 28
nkpt14 432
nkpt21 60
nkpt22 60
nkpt23 60
nkpt24 1024
nkpt31 110
nkpt32 110
nkpt33 110
nkpt34 2000
nqpt11 0
nqpt12 0
nqpt13 0
nqpt14 1
nqpt21 0
nqpt22 0
nqpt23 0
nqpt24 1
nqpt31 0
nqpt32 0
nqpt33 0
nqpt34 1
nstep11 25
nstep12 25
nstep13 25
nstep14 25
nstep21 25
nstep22 25
nstep23 6
nstep24 25
nstep31 25
nstep32 25
nstep33 20
nstep34 25
nsym 48
ntime11 5
ntime12 1
ntime13 1
ntime14 1
ntime21 5
ntime22 1
ntime23 1
ntime24 1
ntime31 5
ntime32 1
ntime33 1
ntime34 1
ntypat 1
occ11 2.000000 0.000001 0.000000 0.000000
2.000000 0.093411 0.000000 0.000000
2.000000 0.000025 0.000000 0.000000
2.000000 0.001570 0.000006 0.000000
1.999820 1.997303 0.000000 0.000000
1.999995 0.800515 0.000002 0.000001
1.999970 1.912419 0.000006 0.000000
1.999999 0.000325 0.000013 0.000004
1.999998 0.020701 0.000069 0.000005
1.999988 0.494209 0.001797 0.000001
1.999998 1.221000 0.000001 0.000000
1.999561 1.993515 0.000071 0.000000
1.999822 1.588355 0.002125 0.000004
1.998943 1.984384 0.000403 0.000030
1.999971 0.012761 0.001731 0.000019
1.999928 0.113384 0.005270 0.000323
1.999565 1.304418 0.010791 0.000789
1.993799 1.924095 0.127280 0.000071
2.000000 0.000052 0.000000 0.000000
1.999999 0.047576 0.000141 0.000000
1.999820 1.633262 0.023186 0.000000
1.986878 1.809771 0.554414 0.000009
1.997708 1.423138 0.004189 0.000043
1.994481 1.026899 0.231608 0.000781
1.968828 1.639660 0.300675 0.020021
2.000000 0.000000 0.000000 0.000000
2.000000 0.003149 0.000000 0.000000
1.999988 1.962271 0.000000 0.000000
occ12 2.000000 0.000001 0.000000 0.000000
2.000000 0.093411 0.000000 0.000000
2.000000 0.000025 0.000000 0.000000
2.000000 0.001570 0.000006 0.000000
1.999820 1.997303 0.000000 0.000000
1.999995 0.800515 0.000002 0.000001
1.999970 1.912419 0.000006 0.000000
1.999999 0.000325 0.000013 0.000004
1.999998 0.020701 0.000069 0.000005
1.999988 0.494209 0.001797 0.000001
1.999998 1.221000 0.000001 0.000000
1.999561 1.993515 0.000071 0.000000
1.999822 1.588355 0.002125 0.000004
1.998943 1.984384 0.000403 0.000030
1.999971 0.012761 0.001731 0.000019
1.999928 0.113384 0.005270 0.000323
1.999565 1.304418 0.010791 0.000789
1.993799 1.924095 0.127280 0.000071
2.000000 0.000052 0.000000 0.000000
1.999999 0.047576 0.000141 0.000000
1.999820 1.633262 0.023186 0.000000
1.986878 1.809771 0.554414 0.000009
1.997708 1.423138 0.004189 0.000043
1.994481 1.026899 0.231608 0.000781
1.968828 1.639660 0.300675 0.020021
2.000000 0.000000 0.000000 0.000000
2.000000 0.003149 0.000000 0.000000
1.999988 1.962271 0.000000 0.000000
occ13 2.000000 0.000001 0.000000 0.000000
2.000000 0.093411 0.000000 0.000000
2.000000 0.000025 0.000000 0.000000
2.000000 0.001570 0.000006 0.000000
1.999820 1.997303 0.000000 0.000000
1.999995 0.800515 0.000002 0.000001
1.999970 1.912419 0.000006 0.000000
1.999999 0.000325 0.000013 0.000004
1.999998 0.020701 0.000069 0.000005
1.999988 0.494209 0.001797 0.000001
1.999998 1.221000 0.000001 0.000000
1.999561 1.993515 0.000071 0.000000
1.999822 1.588355 0.002125 0.000004
1.998943 1.984384 0.000403 0.000030
1.999971 0.012761 0.001731 0.000019
1.999928 0.113384 0.005270 0.000323
1.999565 1.304418 0.010791 0.000789
1.993799 1.924095 0.127280 0.000071
2.000000 0.000052 0.000000 0.000000
1.999999 0.047576 0.000141 0.000000
1.999820 1.633262 0.023186 0.000000
1.986878 1.809771 0.554414 0.000009
1.997708 1.423138 0.004189 0.000043
1.994481 1.026899 0.231608 0.000781
1.968828 1.639660 0.300675 0.020021
2.000000 0.000000 0.000000 0.000000
2.000000 0.003149 0.000000 0.000000
1.999988 1.962271 0.000000 0.000000
occ14 2.000000 0.000001 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.093411 0.000000 0.000000
2.000000 0.000025 0.000000 0.000000
2.000000 0.001570 0.000006 0.000000
2.000000 0.000025 0.000000 0.000000
2.000000 0.000025 0.000000 0.000000
2.000000 0.001570 0.000006 0.000000
2.000000 0.093411 0.000000 0.000000
2.000000 0.001570 0.000006 0.000000
2.000000 0.001570 0.000006 0.000000
2.000000 0.093411 0.000000 0.000000
1.999820 1.997303 0.000000 0.000000
1.999995 0.800515 0.000002 0.000001
1.999970 1.912419 0.000006 0.000000
1.999999 0.000325 0.000013 0.000004
1.999998 0.020701 0.000069 0.000005
1.999988 0.494209 0.001797 0.000001
1.999999 0.000325 0.000013 0.000004
1.999999 0.000325 0.000013 0.000004
1.999998 0.020701 0.000069 0.000005
1.999988 0.494209 0.001797 0.000001
1.999995 0.800515 0.000002 0.000001
1.999998 0.020701 0.000069 0.000005
1.999998 0.020701 0.000069 0.000005
1.999995 0.800515 0.000002 0.000001
1.999970 1.912419 0.000006 0.000000
1.999820 1.997303 0.000000 0.000000
1.999970 1.912419 0.000006 0.000000
1.999988 0.494209 0.001797 0.000001
1.999988 0.494209 0.001797 0.000001
1.999970 1.912419 0.000006 0.000000
1.999820 1.997303 0.000000 0.000000
1.999998 1.221000 0.000001 0.000000
1.999561 1.993515 0.000071 0.000000
1.999970 1.912419 0.000006 0.000000
1.999822 1.588355 0.002125 0.000004
1.998943 1.984384 0.000403 0.000030
1.998943 1.984384 0.000403 0.000030
1.999971 0.012761 0.001731 0.000019
1.999928 0.113384 0.005270 0.000323
1.999565 1.304418 0.010791 0.000789
1.993799 1.924095 0.127280 0.000071
1.999971 0.012761 0.001731 0.000019
1.999971 0.012761 0.001731 0.000019
1.999928 0.113384 0.005270 0.000323
1.999565 1.304418 0.010791 0.000789
1.993799 1.924095 0.127280 0.000071
1.999822 1.588355 0.002125 0.000004
prtocc : prtvol=0, do not print more k-points.
occ21 2.000000 0.000000 0.000000 0.000000
2.000000 0.000641 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000028 0.000000 0.000000
1.999999 1.076145 0.000000 0.000000
2.000000 0.007128 0.000000 0.000000
2.000000 0.120063 0.000001 0.000000
2.000000 0.000012 0.000001 0.000000
2.000000 0.000305 0.000004 0.000000
2.000000 0.005431 0.000051 0.000000
1.999785 1.998334 0.000000 0.000000
1.999990 1.786993 0.000000 0.000000
1.999953 1.980115 0.000001 0.000000
1.999999 0.048936 0.000002 0.000001
1.999996 0.623741 0.000007 0.000001
1.999983 1.680496 0.000062 0.000000
2.000000 0.000084 0.000006 0.000003
1.999999 0.002120 0.000025 0.000003
1.999998 0.037336 0.000340 0.000001
1.999990 0.354980 0.003549 0.000000
1.999994 1.863593 0.000000 0.000000
1.999644 1.997255 0.000004 0.000000
1.999870 1.947597 0.000063 0.000001
1.999415 1.995479 0.000016 0.000002
1.999983 0.196925 0.000422 0.000005
1.999953 1.330658 0.000170 0.000024
1.999785 1.917455 0.000277 0.000035
1.998413 1.988077 0.001746 0.000006
1.999994 0.001184 0.000342 0.000013
1.999990 0.009211 0.000724 0.000087
1.999972 0.152087 0.001578 0.000221
1.999870 0.966445 0.015513 0.000059
1.999029 1.736493 0.102786 0.000010
2.000000 0.011217 0.000000 0.000000
1.999998 0.846300 0.000010 0.000000
1.999870 1.948673 0.000409 0.000000
1.997447 1.980056 0.007361 0.000002
1.999652 0.462393 0.049412 0.000013
1.999050 1.685354 0.019542 0.000065
1.995809 1.968170 0.004963 0.000583
1.999873 0.137072 0.000926 0.000031
1.999790 0.090295 0.022282 0.000231
1.999424 0.363487 0.034421 0.003122
1.997422 1.427324 0.045740 0.006024
1.981580 1.891080 0.258648 0.001000
1.974874 1.801138 0.770947 0.000104
2.000000 0.000002 0.000000 0.000000
2.000000 0.000486 0.000005 0.000000
1.999999 0.059676 0.000521 0.000000
1.999921 1.206042 0.024320 0.000000
prtocc : prtvol=0, do not print more k-points.
occ22 2.000000 0.000000 0.000000 0.000000
2.000000 0.000641 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000028 0.000000 0.000000
1.999999 1.076145 0.000000 0.000000
2.000000 0.007128 0.000000 0.000000
2.000000 0.120063 0.000001 0.000000
2.000000 0.000012 0.000001 0.000000
2.000000 0.000305 0.000004 0.000000
2.000000 0.005431 0.000051 0.000000
1.999785 1.998334 0.000000 0.000000
1.999990 1.786993 0.000000 0.000000
1.999953 1.980115 0.000001 0.000000
1.999999 0.048936 0.000002 0.000001
1.999996 0.623741 0.000007 0.000001
1.999983 1.680496 0.000062 0.000000
2.000000 0.000084 0.000006 0.000003
1.999999 0.002120 0.000025 0.000003
1.999998 0.037336 0.000340 0.000001
1.999990 0.354980 0.003549 0.000000
1.999994 1.863593 0.000000 0.000000
1.999644 1.997255 0.000004 0.000000
1.999870 1.947597 0.000063 0.000001
1.999415 1.995479 0.000016 0.000002
1.999983 0.196925 0.000422 0.000005
1.999953 1.330658 0.000170 0.000024
1.999785 1.917455 0.000277 0.000035
1.998413 1.988077 0.001746 0.000006
1.999994 0.001184 0.000342 0.000013
1.999990 0.009211 0.000724 0.000087
1.999972 0.152087 0.001578 0.000221
1.999870 0.966445 0.015513 0.000059
1.999029 1.736493 0.102786 0.000010
2.000000 0.011217 0.000000 0.000000
1.999998 0.846300 0.000010 0.000000
1.999870 1.948673 0.000409 0.000000
1.997447 1.980056 0.007361 0.000002
1.999652 0.462393 0.049412 0.000013
1.999050 1.685354 0.019542 0.000065
1.995809 1.968170 0.004963 0.000583
1.999873 0.137072 0.000926 0.000031
1.999790 0.090295 0.022282 0.000231
1.999424 0.363487 0.034421 0.003122
1.997422 1.427324 0.045740 0.006024
1.981580 1.891080 0.258648 0.001000
1.974874 1.801138 0.770947 0.000104
2.000000 0.000002 0.000000 0.000000
2.000000 0.000486 0.000005 0.000000
1.999999 0.059676 0.000521 0.000000
1.999921 1.206042 0.024320 0.000000
prtocc : prtvol=0, do not print more k-points.
occ23 2.000000 0.000000 0.000000 0.000000
2.000000 0.000641 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000028 0.000000 0.000000
1.999999 1.076145 0.000000 0.000000
2.000000 0.007128 0.000000 0.000000
2.000000 0.120063 0.000001 0.000000
2.000000 0.000012 0.000001 0.000000
2.000000 0.000305 0.000004 0.000000
2.000000 0.005431 0.000051 0.000000
1.999785 1.998334 0.000000 0.000000
1.999990 1.786993 0.000000 0.000000
1.999953 1.980115 0.000001 0.000000
1.999999 0.048936 0.000002 0.000001
1.999996 0.623741 0.000007 0.000001
1.999983 1.680496 0.000062 0.000000
2.000000 0.000084 0.000006 0.000003
1.999999 0.002120 0.000025 0.000003
1.999998 0.037336 0.000340 0.000001
1.999990 0.354980 0.003549 0.000000
1.999994 1.863593 0.000000 0.000000
1.999644 1.997255 0.000004 0.000000
1.999870 1.947597 0.000063 0.000001
1.999415 1.995479 0.000016 0.000002
1.999983 0.196925 0.000422 0.000005
1.999953 1.330658 0.000170 0.000024
1.999785 1.917455 0.000277 0.000035
1.998413 1.988077 0.001746 0.000006
1.999994 0.001184 0.000342 0.000013
1.999990 0.009211 0.000724 0.000087
1.999972 0.152087 0.001578 0.000221
1.999870 0.966445 0.015513 0.000059
1.999029 1.736493 0.102786 0.000010
2.000000 0.011217 0.000000 0.000000
1.999998 0.846300 0.000010 0.000000
1.999870 1.948673 0.000409 0.000000
1.997447 1.980056 0.007361 0.000002
1.999652 0.462393 0.049412 0.000013
1.999050 1.685354 0.019542 0.000065
1.995809 1.968170 0.004963 0.000583
1.999873 0.137072 0.000926 0.000031
1.999790 0.090295 0.022282 0.000231
1.999424 0.363487 0.034421 0.003122
1.997422 1.427324 0.045740 0.006024
1.981580 1.891080 0.258648 0.001000
1.974874 1.801138 0.770947 0.000104
2.000000 0.000002 0.000000 0.000000
2.000000 0.000486 0.000005 0.000000
1.999999 0.059676 0.000521 0.000000
1.999921 1.206042 0.024320 0.000000
prtocc : prtvol=0, do not print more k-points.
occ24 2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000641 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000028 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000028 0.000000 0.000000
2.000000 0.000641 0.000000 0.000000
2.000000 0.000028 0.000000 0.000000
2.000000 0.000028 0.000000 0.000000
2.000000 0.000641 0.000000 0.000000
1.999999 1.076145 0.000000 0.000000
2.000000 0.007128 0.000000 0.000000
2.000000 0.120063 0.000001 0.000000
2.000000 0.000012 0.000001 0.000000
2.000000 0.000305 0.000004 0.000000
2.000000 0.005431 0.000051 0.000000
2.000000 0.000012 0.000001 0.000000
2.000000 0.000012 0.000001 0.000000
2.000000 0.000305 0.000004 0.000000
2.000000 0.005431 0.000051 0.000000
2.000000 0.007128 0.000000 0.000000
2.000000 0.000305 0.000004 0.000000
2.000000 0.000305 0.000004 0.000000
2.000000 0.007128 0.000000 0.000000
2.000000 0.120063 0.000001 0.000000
1.999999 1.076145 0.000000 0.000000
2.000000 0.120063 0.000001 0.000000
2.000000 0.005431 0.000051 0.000000
2.000000 0.005431 0.000051 0.000000
2.000000 0.120063 0.000001 0.000000
1.999999 1.076145 0.000000 0.000000
1.999785 1.998334 0.000000 0.000000
1.999990 1.786993 0.000000 0.000000
1.999953 1.980115 0.000001 0.000000
1.999999 0.048936 0.000002 0.000001
1.999996 0.623741 0.000007 0.000001
1.999983 1.680496 0.000062 0.000000
2.000000 0.000084 0.000006 0.000003
1.999999 0.002120 0.000025 0.000003
1.999998 0.037336 0.000340 0.000001
1.999990 0.354980 0.003549 0.000000
2.000000 0.000084 0.000006 0.000003
2.000000 0.000084 0.000006 0.000003
1.999999 0.002120 0.000025 0.000003
1.999998 0.037336 0.000340 0.000001
1.999990 0.354980 0.003549 0.000000
1.999999 0.048936 0.000002 0.000001
prtocc : prtvol=0, do not print more k-points.
occ31 2.000000 0.000000 0.000000 0.000000
2.000000 0.000026 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000
2.000000 0.027124 0.000000 0.000000
2.000000 0.000216 0.000000 0.000000
2.000000 0.002418 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000018 0.000001 0.000000
2.000000 0.000200 0.000004 0.000000
1.999996 1.752026 0.000000 0.000000
2.000000 0.163354 0.000000 0.000000
1.999999 0.880776 0.000000 0.000000
2.000000 0.001368 0.000000 0.000000
2.000000 0.015432 0.000001 0.000000
1.999999 0.127044 0.000009 0.000000
2.000000 0.000008 0.000001 0.000000
2.000000 0.000111 0.000003 0.000000
2.000000 0.001275 0.000024 0.000000
2.000000 0.011058 0.000181 0.000000
1.999756 1.998729 0.000000 0.000000
1.999982 1.943666 0.000000 0.000000
1.999933 1.991433 0.000000 0.000000
1.999997 0.598304 0.000001 0.000001
1.999993 1.584112 0.000001 0.000000
1.999975 1.924068 0.000007 0.000000
1.999999 0.006462 0.000002 0.000002
1.999999 0.071307 0.000006 0.000001
1.999996 0.490168 0.000040 0.000000
1.999987 1.360717 0.000239 0.000000
2.000000 0.000038 0.000004 0.000003
2.000000 0.000519 0.000013 0.000002
1.999999 0.006015 0.000109 0.000001
1.999997 0.051300 0.000837 0.000001
1.999990 0.290643 0.005159 0.000000
1.999987 1.958553 0.000000 0.000000
1.999663 1.998248 0.000001 0.000000
1.999871 1.983917 0.000007 0.000000
1.999537 1.997585 0.000002 0.000001
1.999982 1.202040 0.000040 0.000002
1.999951 1.862361 0.000017 0.000004
1.999823 1.978130 0.000024 0.000005
1.999123 1.995457 0.000101 0.000001
1.999995 0.022384 0.000136 0.000005
1.999990 0.229356 0.000078 0.000017
1.999975 1.067058 0.000146 0.000026
1.999907 1.765504 0.000827 0.000009
1.999534 1.946615 0.003769 0.000002
1.999997 0.000268 0.000124 0.000009
1.999996 0.001820 0.000197 0.000037
prtocc : prtvol=0, do not print more k-points.
occ32 2.000000 0.000000 0.000000 0.000000
2.000000 0.000026 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000
2.000000 0.027124 0.000000 0.000000
2.000000 0.000216 0.000000 0.000000
2.000000 0.002418 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000018 0.000001 0.000000
2.000000 0.000200 0.000004 0.000000
1.999996 1.752026 0.000000 0.000000
2.000000 0.163354 0.000000 0.000000
1.999999 0.880776 0.000000 0.000000
2.000000 0.001368 0.000000 0.000000
2.000000 0.015432 0.000001 0.000000
1.999999 0.127044 0.000009 0.000000
2.000000 0.000008 0.000001 0.000000
2.000000 0.000111 0.000003 0.000000
2.000000 0.001275 0.000024 0.000000
2.000000 0.011058 0.000181 0.000000
1.999756 1.998729 0.000000 0.000000
1.999982 1.943666 0.000000 0.000000
1.999933 1.991433 0.000000 0.000000
1.999997 0.598304 0.000001 0.000001
1.999993 1.584112 0.000001 0.000000
1.999975 1.924068 0.000007 0.000000
1.999999 0.006462 0.000002 0.000002
1.999999 0.071307 0.000006 0.000001
1.999996 0.490168 0.000040 0.000000
1.999987 1.360717 0.000239 0.000000
2.000000 0.000038 0.000004 0.000003
2.000000 0.000519 0.000013 0.000002
1.999999 0.006015 0.000109 0.000001
1.999997 0.051300 0.000837 0.000001
1.999990 0.290643 0.005159 0.000000
1.999987 1.958553 0.000000 0.000000
1.999663 1.998248 0.000001 0.000000
1.999871 1.983917 0.000007 0.000000
1.999537 1.997585 0.000002 0.000001
1.999982 1.202040 0.000040 0.000002
1.999951 1.862361 0.000017 0.000004
1.999823 1.978130 0.000024 0.000005
1.999123 1.995457 0.000101 0.000001
1.999995 0.022384 0.000136 0.000005
1.999990 0.229356 0.000078 0.000017
1.999975 1.067058 0.000146 0.000026
1.999907 1.765504 0.000827 0.000009
1.999534 1.946615 0.003769 0.000002
1.999997 0.000268 0.000124 0.000009
1.999996 0.001820 0.000197 0.000037
prtocc : prtvol=0, do not print more k-points.
occ33 2.000000 0.000000 0.000000 0.000000
2.000000 0.000026 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000
2.000000 0.027124 0.000000 0.000000
2.000000 0.000216 0.000000 0.000000
2.000000 0.002418 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000018 0.000001 0.000000
2.000000 0.000200 0.000004 0.000000
1.999996 1.752026 0.000000 0.000000
2.000000 0.163354 0.000000 0.000000
1.999999 0.880776 0.000000 0.000000
2.000000 0.001368 0.000000 0.000000
2.000000 0.015432 0.000001 0.000000
1.999999 0.127044 0.000009 0.000000
2.000000 0.000008 0.000001 0.000000
2.000000 0.000111 0.000003 0.000000
2.000000 0.001275 0.000024 0.000000
2.000000 0.011058 0.000181 0.000000
1.999756 1.998729 0.000000 0.000000
1.999982 1.943666 0.000000 0.000000
1.999933 1.991433 0.000000 0.000000
1.999997 0.598304 0.000001 0.000001
1.999993 1.584112 0.000001 0.000000
1.999975 1.924068 0.000007 0.000000
1.999999 0.006462 0.000002 0.000002
1.999999 0.071307 0.000006 0.000001
1.999996 0.490168 0.000040 0.000000
1.999987 1.360717 0.000239 0.000000
2.000000 0.000038 0.000004 0.000003
2.000000 0.000519 0.000013 0.000002
1.999999 0.006015 0.000109 0.000001
1.999997 0.051300 0.000837 0.000001
1.999990 0.290643 0.005159 0.000000
1.999987 1.958553 0.000000 0.000000
1.999663 1.998248 0.000001 0.000000
1.999871 1.983917 0.000007 0.000000
1.999537 1.997585 0.000002 0.000001
1.999982 1.202040 0.000040 0.000002
1.999951 1.862361 0.000017 0.000004
1.999823 1.978130 0.000024 0.000005
1.999123 1.995457 0.000101 0.000001
1.999995 0.022384 0.000136 0.000005
1.999990 0.229356 0.000078 0.000017
1.999975 1.067058 0.000146 0.000026
1.999907 1.765504 0.000827 0.000009
1.999534 1.946615 0.003769 0.000002
1.999997 0.000268 0.000124 0.000009
1.999996 0.001820 0.000197 0.000037
prtocc : prtvol=0, do not print more k-points.
occ34 2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000026 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000
2.000000 0.000026 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000
2.000000 0.000002 0.000000 0.000000
2.000000 0.000026 0.000000 0.000000
2.000000 0.027124 0.000000 0.000000
2.000000 0.000216 0.000000 0.000000
2.000000 0.002418 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000018 0.000001 0.000000
2.000000 0.000200 0.000004 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000001 0.000000 0.000000
2.000000 0.000018 0.000001 0.000000
2.000000 0.000200 0.000004 0.000000
2.000000 0.000216 0.000000 0.000000
2.000000 0.000018 0.000001 0.000000
2.000000 0.000018 0.000001 0.000000
2.000000 0.000216 0.000000 0.000000
2.000000 0.002418 0.000000 0.000000
2.000000 0.027124 0.000000 0.000000
2.000000 0.002418 0.000000 0.000000
2.000000 0.000200 0.000004 0.000000
2.000000 0.000200 0.000004 0.000000
2.000000 0.002418 0.000000 0.000000
2.000000 0.027124 0.000000 0.000000
1.999996 1.752026 0.000000 0.000000
2.000000 0.163354 0.000000 0.000000
1.999999 0.880776 0.000000 0.000000
2.000000 0.001368 0.000000 0.000000
2.000000 0.015432 0.000001 0.000000
1.999999 0.127044 0.000009 0.000000
2.000000 0.000008 0.000001 0.000000
2.000000 0.000111 0.000003 0.000000
2.000000 0.001275 0.000024 0.000000
2.000000 0.011058 0.000181 0.000000
2.000000 0.000008 0.000001 0.000000
2.000000 0.000008 0.000001 0.000000
2.000000 0.000111 0.000003 0.000000
2.000000 0.001275 0.000024 0.000000
2.000000 0.011058 0.000181 0.000000
2.000000 0.001368 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
optcell11 1
optcell12 0
optcell13 0
optcell14 0
optcell21 1
optcell22 0
optcell23 0
optcell24 0
optcell31 1
optcell32 0
optcell33 0
optcell34 0
optdriver11 0
optdriver12 0
optdriver13 0
optdriver14 1
optdriver21 0
optdriver22 0
optdriver23 0
optdriver24 1
optdriver31 0
optdriver32 0
optdriver33 0
optdriver34 1
optforces 1
prtpot11 0
prtpot12 0
prtpot13 0
prtpot14 1
prtpot21 0
prtpot22 0
prtpot23 0
prtpot24 1
prtpot31 0
prtpot32 0
prtpot33 0
prtpot34 1
rfdir11 1 1 1
rfdir12 1 1 1
rfdir13 1 1 1
rfdir14 1 0 0
rfdir21 1 1 1
rfdir22 1 1 1
rfdir23 1 1 1
rfdir24 1 0 0
rfdir31 1 1 1
rfdir32 1 1 1
rfdir33 1 1 1
rfdir34 1 0 0
rfstrs11 0
rfstrs12 0
rfstrs13 0
rfstrs14 3
rfstrs21 0
rfstrs22 0
rfstrs23 0
rfstrs24 3
rfstrs31 0
rfstrs32 0
rfstrs33 0
rfstrs34 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten11 -3.4879666700E-12 -3.4879666700E-12 -3.4879667243E-12
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 -3.5019255291E-12 -3.5019255562E-12 -3.5019254478E-12
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten13 -3.5011766164E-12 -3.5011765893E-12 -3.5011766164E-12
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 3.0600333996E-10 3.0600333991E-10 3.0600333988E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 3.0600015604E-10 3.0600015604E-10 3.0600015604E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten23 3.0600074097E-10 3.0600074108E-10 3.0600074105E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 -1.7497386077E-09 -1.7497386077E-09 -1.7497386077E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 -1.7497291338E-09 -1.7497291338E-09 -1.7497291339E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten33 -1.7497298648E-09 -1.7497298647E-09 -1.7497298646E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolmxf11 1.00000000E-06
tolmxf12 5.00000000E-05
tolmxf13 5.00000000E-05
tolmxf14 5.00000000E-05
tolmxf21 1.00000000E-06
tolmxf22 5.00000000E-05
tolmxf23 5.00000000E-05
tolmxf24 5.00000000E-05
tolmxf31 1.00000000E-06
tolmxf32 5.00000000E-05
tolmxf33 5.00000000E-05
tolmxf34 5.00000000E-05
tolvrs11 1.00000000E-18
tolvrs12 1.00000000E-18
tolvrs13 0.00000000E+00
tolvrs14 1.00000000E-12
tolvrs21 1.00000000E-18
tolvrs22 1.00000000E-18
tolvrs23 0.00000000E+00
tolvrs24 1.00000000E-12
tolvrs31 1.00000000E-18
tolvrs32 1.00000000E-18
tolvrs33 0.00000000E+00
tolvrs34 1.00000000E-12
tolwfr11 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr13 5.00000000E-19
tolwfr14 0.00000000E+00
tolwfr21 0.00000000E+00
tolwfr22 0.00000000E+00
tolwfr23 1.00000000E-30
tolwfr24 0.00000000E+00
tolwfr31 0.00000000E+00
tolwfr32 0.00000000E+00
tolwfr33 5.00000000E-19
tolwfr34 0.00000000E+00
tsmear 2.00000000E-02 Hartree
typat 1
wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk12 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk13 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk14 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231
wtk21 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
wtk22 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
wtk23 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
wtk24 0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098 0.00098 0.00098 0.00098 0.00098
0.00098 0.00098
wtk31 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
wtk32 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
wtk33 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
wtk34 0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050 0.00050 0.00050 0.00050 0.00050
0.00050 0.00050
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] Metric tensor formulation of strain in density-functional perturbation theory,
- D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).
- Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] 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
-
- [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= 39.5 wall= 42.9
================================================================================
Calculation completed.
.Delivered 164 WARNINGs and 68 COMMENTs to log file.
+Overall time at end (sec) : cpu= 39.5 wall= 42.9
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