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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t46/t46.abi
- output file -> t46.abo
- root for input files -> t46i
- root for output files -> t46o
DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 30 nfft = 1000 nkpt = 10
================================================================================
P This job should need less than 1.563 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 12 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 5 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 30 nfft = 1000 nkpt = 10
================================================================================
P This job should need less than 1.563 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 13 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 30 nfft = 1000 nkpt = 10
================================================================================
P This job should need less than 1.563 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 28
mpw = 30 nfft = 1000 nkpt = 28
================================================================================
P This job should need less than 1.611 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 22 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 5 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 28
mpw = 30 nfft = 1000 nkpt = 28
================================================================================
P This job should need less than 1.611 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 23 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 28
mpw = 30 nfft = 1000 nkpt = 28
================================================================================
P This job should need less than 1.611 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 31 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 60
mpw = 30 nfft = 1000 nkpt = 60
================================================================================
P This job should need less than 1.697 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.112 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 32 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 5 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 60
mpw = 30 nfft = 1000 nkpt = 60
================================================================================
P This job should need less than 1.697 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.112 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
DATASET 33 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 60
mpw = 30 nfft = 1000 nkpt = 60
================================================================================
P This job should need less than 1.697 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.112 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
ecut 3.00000000E+00 Hartree
enunit 2
- fftalg 512
getwfk -1
intxc 1
jdtset 11 12 13 21 22 23 31 32 33
kpt11 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt13 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -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
kpt22 -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
kpt23 -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
kpt31 -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
kpt32 -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
kpt33 -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
outvar_i_n : Printing only first 50 k-points.
kptrlatt11 4 -4 4 -4 4 4 -4 -4 4
kptrlatt12 4 -4 4 -4 4 4 -4 -4 4
kptrlatt13 4 -4 4 -4 4 4 -4 -4 4
kptrlatt21 6 -6 6 -6 6 6 -6 -6 6
kptrlatt22 6 -6 6 -6 6 6 -6 -6 6
kptrlatt23 6 -6 6 -6 6 6 -6 -6 6
kptrlatt31 8 -8 8 -8 8 8 -8 -8 8
kptrlatt32 8 -8 8 -8 8 8 -8 -8 8
kptrlatt33 8 -8 8 -8 8 8 -8 -8 8
kptrlen11 3.04000000E+01
kptrlen12 3.04000000E+01
kptrlen13 3.04000000E+01
kptrlen21 4.56000000E+01
kptrlen22 4.56000000E+01
kptrlen23 4.56000000E+01
kptrlen31 6.08000000E+01
kptrlen32 6.08000000E+01
kptrlen33 6.08000000E+01
P mkmem11 10
P mkmem12 10
P mkmem13 10
P mkmem21 28
P mkmem22 28
P mkmem23 28
P mkmem31 60
P mkmem32 60
P mkmem33 60
natom 1
nband11 4
nband12 4
nband13 4
nband21 4
nband22 4
nband23 4
nband31 4
nband32 4
nband33 4
ndtset 9
ngfft 10 10 10
nkpt11 10
nkpt12 10
nkpt13 10
nkpt21 28
nkpt22 28
nkpt23 28
nkpt31 60
nkpt32 60
nkpt33 60
nstep 8
nsym 24
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
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
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
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
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
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
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.
occopt11 4
occopt12 5
occopt13 7
occopt21 4
occopt22 5
occopt23 7
occopt31 4
occopt32 5
occopt33 7
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 216
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
toldfe 1.00000000E-08 Hartree
typat 1
wtk11 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk12 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk13 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk21 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
wtk22 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
wtk23 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
wtk31 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
wtk32 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
wtk33 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
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= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 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/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
4.08917216E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 26.844 26.766
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0786775130692 -2.079E+00 2.949E-04 7.865E-02
ETOT 2 -2.0788376759149 -1.602E-04 2.674E-07 3.792E-03
ETOT 3 -2.0788453476607 -7.672E-06 4.568E-07 1.777E-05
ETOT 4 -2.0788453749682 -2.731E-08 4.722E-09 2.107E-08
ETOT 5 -2.0788453750044 -3.625E-11 4.719E-10 6.391E-11
ETOT 6 -2.0788453750045 -1.279E-13 7.423E-12 5.100E-13
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.279E-13 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.59332926E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.59332926E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.59332926E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, }
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: -1.279E-13, res2: 5.100E-13, residm: 7.423E-12, diffor: null, }
etotal : -2.07884538E+00
entropy : 0.00000000E+00
fermie : 2.88742110E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.59332926E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.59332926E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.59332926E-04, ]
pressure_GPa: -7.6298E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91517256
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.757E-14; max= 74.229E-13
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.28874 Average Vxc (hartree)= -0.34615
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.06863 0.48338 0.61135 0.67884
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.85707 Average Vxc (eV)= -9.41909
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-1.86753 13.15340 16.63579 18.47216
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 8.33778721312668E-01
hartree : 3.77124720497432E-03
xc : -8.03327942751559E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.42590830561914E-02
non_local_psp : 4.70652812961455E-01
internal : -2.07832603427264E+00
'-kT*entropy' : -5.19340731892881E-04
total_energy : -2.07884537500453E+00
total_energy_eV : -5.65682594848340E+01
band_energy : 3.59623863175066E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.59332926E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.59332926E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.59332926E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6298E+00 GPa]
- sigma(1 1)= 7.62983681E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.62983681E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.62983681E+00 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: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 5.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 26.844 26.766
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0788506840713 -2.079E+00 1.244E-14 2.290E-10
ETOT 2 -2.0788506840718 -4.730E-13 2.699E-17 1.371E-11
ETOT 3 -2.0788506840718 -2.576E-14 1.609E-15 6.462E-15
At SCF step 3, etot is converged :
for the second time, diff in etot= 2.576E-14 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.59158336E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.59158336E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.59158336E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, }
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: -2.576E-14, res2: 6.462E-15, residm: 1.609E-15, diffor: null, }
etotal : -2.07885068E+00
entropy : 0.00000000E+00
fermie : 2.89036278E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.59158336E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.59158336E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.59158336E-04, ]
pressure_GPa: -7.6247E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91514647
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.290E-17; max= 16.090E-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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.28904 Average Vxc (hartree)= -0.34615
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.06863 0.48338 0.61135 0.67884
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.86508 Average Vxc (eV)= -9.41916
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-1.86760 13.15331 16.63571 18.47206
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 : 8.33755832164911E-01
hartree : 3.75969795896420E-03
xc : -8.03317826516394E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.42798879268011E-02
non_local_psp : 4.70694899247341E-01
internal : -2.07828746527475E+00
'-kT*entropy' : -5.63218797038563E-04
total_energy : -2.07885068407179E+00
total_energy_eV : -5.65684039519010E+01
band_energy : 3.59654081412299E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.59158336E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.59158336E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.59158336E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6247E+00 GPa]
- sigma(1 1)= 7.62470021E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.62470021E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.62470021E+00 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: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS12_WFK
_setup2: Arith. and geom. avg. npw (full set) are 26.844 26.766
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0794007306111 -2.079E+00 4.550E-14 2.113E-10
ETOT 2 -2.0794007306116 -4.672E-13 2.858E-18 1.259E-11
ETOT 3 -2.0794007306116 -1.377E-14 1.475E-15 5.816E-15
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.377E-14 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.58993397E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.58993397E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.58993397E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 13, }
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: -1.377E-14, res2: 5.816E-15, residm: 1.475E-15, diffor: null, }
etotal : -2.07940073E+00
entropy : 0.00000000E+00
fermie : 2.87542068E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.58993397E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.58993397E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.58993397E-04, ]
pressure_GPa: -7.6198E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91512193
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.423E-17; max= 14.749E-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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.28754 Average Vxc (hartree)= -0.34615
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.06864 0.48337 0.61135 0.67883
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.82442 Average Vxc (eV)= -9.41923
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-1.86766 13.15322 16.63563 18.47196
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 : 8.33734264834890E-01
hartree : 3.74884031888841E-03
xc : -8.03308315319445E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.42994464813796E-02
non_local_psp : 4.70734620467292E-01
internal : -2.07825109927337E+00
'-kT*entropy' : -1.14963133826363E-03
total_energy : -2.07940073061163E+00
total_energy_eV : -5.65833714794375E+01
band_energy : 3.59682593818891E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.58993397E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.58993397E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.58993397E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6198E+00 GPa]
- sigma(1 1)= 7.61984754E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.61984754E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.61984754E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 28, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS13_WFK
_setup2: Arith. and geom. avg. npw (full set) are 27.315 27.253
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0804551314968 -2.080E+00 8.184E-05 2.353E-04
ETOT 2 -2.0804551792797 -4.778E-08 2.268E-07 3.778E-06
ETOT 3 -2.0804551804129 -1.133E-09 5.126E-09 2.344E-08
ETOT 4 -2.0804551804496 -3.675E-11 1.239E-09 2.070E-10
At SCF step 4, etot is converged :
for the second time, diff in etot= 3.675E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.71705914E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.71705914E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.71705914E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, }
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: -3.675E-11, res2: 2.070E-10, residm: 1.239E-09, diffor: null, }
etotal : -2.08045518E+00
entropy : 0.00000000E+00
fermie : 2.80026866E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.71705914E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.71705914E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.71705914E-04, ]
pressure_GPa: -7.9939E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91476763
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.487E-12; max= 12.386E-10
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.28003 Average Vxc (hartree)= -0.34618
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.10109 0.57822 0.65665 0.71130
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.61992 Average Vxc (eV)= -9.42008
Eigenvalues ( eV ) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-2.75078 15.73410 17.86842 19.35542
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 8.31059719100282E-01
hartree : 3.57822637192278E-03
xc : -8.03176053708009E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.51815558201936E-02
non_local_psp : 4.70291404278927E-01
internal : -2.08052510419305E+00
'-kT*entropy' : 6.99237434478713E-05
total_energy : -2.08045518044961E+00
total_energy_eV : -5.66120645187398E+01
band_energy : 3.57279747380175E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.71705914E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.71705914E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.71705914E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.9939E+00 GPa]
- sigma(1 1)= 7.99386262E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.99386262E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.99386262E+00 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: 28, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 5.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 27.315 27.253
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0804451084846 -2.080E+00 2.965E-12 3.823E-10
ETOT 2 -2.0804451084855 -8.376E-13 9.000E-15 2.267E-11
ETOT 3 -2.0804451084855 -4.396E-14 1.248E-14 9.184E-15
At SCF step 3, etot is converged :
for the second time, diff in etot= 4.396E-14 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.71647506E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.71647506E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.71647506E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, }
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: -4.396E-14, res2: 9.184E-15, residm: 1.248E-14, diffor: null, }
etotal : -2.08044511E+00
entropy : 0.00000000E+00
fermie : 2.80048982E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.71647506E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.71647506E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.71647506E-04, ]
pressure_GPa: -7.9921E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91480673
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.849E-16; max= 12.481E-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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.28005 Average Vxc (hartree)= -0.34618
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.10109 0.57822 0.65666 0.71130
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.62052 Average Vxc (eV)= -9.42001
Eigenvalues ( eV ) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-2.75072 15.73420 17.86852 19.35554
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 : 8.31073700663564E-01
hartree : 3.58937464014474E-03
xc : -8.03185532581921E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.51361966379475E-02
non_local_psp : 4.70295524730288E-01
internal : -2.08055069196635E+00
'-kT*entropy' : 1.05583480847760E-04
total_energy : -2.08044510848550E+00
total_energy_eV : -5.66117904466583E+01
band_energy : 3.57262345248418E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.71647506E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.71647506E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.71647506E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.9921E+00 GPa]
- sigma(1 1)= 7.99214420E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.99214420E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.99214420E+00 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: 28, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS22_WFK
_setup2: Arith. and geom. avg. npw (full set) are 27.315 27.253
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0807638505696 -2.081E+00 1.491E-11 1.166E-08
ETOT 2 -2.0807638505958 -2.613E-11 1.914E-13 6.870E-10
ETOT 3 -2.0807638505974 -1.577E-12 1.426E-13 2.672E-13
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.577E-12 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.71092508E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.71092508E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.71092508E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 23, }
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: -1.577E-12, res2: 2.672E-13, residm: 1.426E-13, diffor: null, }
etotal : -2.08076385E+00
entropy : 0.00000000E+00
fermie : 2.80668376E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.71092508E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.71092508E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.71092508E-04, ]
pressure_GPa: -7.9758E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91457535
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.822E-15; max= 14.263E-14
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.28067 Average Vxc (hartree)= -0.34619
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.10110 0.57820 0.65664 0.71128
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.63737 Average Vxc (eV)= -9.42036
Eigenvalues ( eV ) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-2.75106 15.73364 17.86798 19.35491
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 : 8.31260583377049E-01
hartree : 3.52860533915865E-03
xc : -8.03134222383005E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.54157315437121E-02
non_local_psp : 4.70192355779154E-01
internal : -2.08019690240030E+00
'-kT*entropy' : -5.66948197049887E-04
total_energy : -2.08076385059735E+00
total_energy_eV : -5.66204638606162E+01
band_energy : 3.57571595677672E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.71092508E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.71092508E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.71092508E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.9758E+00 GPa]
- sigma(1 1)= 7.97581562E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.97581562E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.97581562E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 1, nkpt: 60, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 23.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS23_WFK
_setup2: Arith. and geom. avg. npw (full set) are 27.266 27.211
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0807696707479 -2.081E+00 1.133E-04 2.364E-05
ETOT 2 -2.0807697124253 -4.168E-08 3.624E-06 8.620E-07
ETOT 3 -2.0807697144745 -2.049E-09 2.270E-08 6.680E-09
ETOT 4 -2.0807697144886 -1.417E-11 1.104E-07 4.851E-12
At SCF step 4, etot is converged :
for the second time, diff in etot= 1.417E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82339915E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82339915E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.82339915E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, }
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: -1.417E-11, res2: 4.851E-12, residm: 1.104E-07, diffor: null, }
etotal : -2.08076971E+00
entropy : 0.00000000E+00
fermie : 2.81461961E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82339915E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82339915E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.82339915E-04, ]
pressure_GPa: -8.3067E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91313809
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.274E-11; max= 11.037E-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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS31_EIG
Fermi (or HOMO) energy (hartree) = 0.28146 Average Vxc (hartree)= -0.34621
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-0.11217 0.62906 0.68384 0.73035
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.65897 Average Vxc (eV)= -9.42081
Eigenvalues ( eV ) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-3.05220 17.11747 18.60817 19.87394
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 8.30096325981884E-01
hartree : 3.44759632010007E-03
xc : -8.03065218417608E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.68142120448382E-02
non_local_psp : 4.69389868413239E-01
internal : -2.08077717171392E+00
'-kT*entropy' : 7.45722528601962E-06
total_energy : -2.08076971448863E+00
total_energy_eV : -5.66206234252128E+01
band_energy : 3.56932034762832E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82339915E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82339915E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.82339915E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.3067E+00 GPa]
- sigma(1 1)= 8.30672568E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.30672568E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.30672568E+00 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: 60, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 5.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 27.266 27.211
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0807621291455 -2.081E+00 3.319E-09 6.672E-12
ETOT 2 -2.0807621291455 -8.882E-15 9.882E-11 4.105E-13
ETOT 3 -2.0807621291455 -2.220E-15 5.889E-13 6.094E-17
At SCF step 3, etot is converged :
for the second time, diff in etot= 2.220E-15 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.81807892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.81807892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.81807892E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, }
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: -2.220E-15, res2: 6.094E-17, residm: 5.889E-13, diffor: null, }
etotal : -2.08076213E+00
entropy : 0.00000000E+00
fermie : 2.81485927E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.81807892E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.81807892E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.81807892E-04, ]
pressure_GPa: -8.2911E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91320488
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.567E-16; max= 58.890E-14
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS32_EIG
Fermi (or HOMO) energy (hartree) = 0.28149 Average Vxc (hartree)= -0.34621
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-0.11217 0.62906 0.68384 0.73035
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.65962 Average Vxc (eV)= -9.42082
Eigenvalues ( eV ) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-3.05222 17.11746 18.60817 19.87393
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 : 8.30071499291230E-01
hartree : 3.44529562282623E-03
xc : -8.03063279964644E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.67429877070953E-02
non_local_psp : 4.69486129994530E-01
internal : -2.08077732340533E+00
'-kT*entropy' : 1.51942598531107E-05
total_energy : -2.08076212914548E+00
total_energy_eV : -5.66204170175286E+01
band_energy : 3.56930267625009E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.81807892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.81807892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.81807892E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.2911E+00 GPa]
- sigma(1 1)= 8.29107302E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.29107302E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.29107302E+00 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: 60, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 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= 10 10 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.41033
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= 4.357253 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS32_WFK
_setup2: Arith. and geom. avg. npw (full set) are 27.266 27.211
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.0810139756815 -2.081E+00 9.909E-13 5.563E-10
ETOT 2 -2.0810139756828 -1.248E-12 9.147E-14 3.251E-11
ETOT 3 -2.0810139756828 -8.082E-14 2.992E-13 1.516E-14
At SCF step 3, etot is converged :
for the second time, diff in etot= 8.082E-14 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.80016724E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.80016724E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.80016724E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 33, }
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: -8.082E-14, res2: 1.516E-14, residm: 2.992E-13, diffor: null, }
etotal : -2.08101398E+00
entropy : 0.00000000E+00
fermie : 2.82060879E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.80016724E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.80016724E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.80016724E-04, ]
pressure_GPa: -8.2384E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91331640
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.000E-16; max= 29.920E-14
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t46o_DS33_EIG
Fermi (or HOMO) energy (hartree) = 0.28206 Average Vxc (hartree)= -0.34621
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-0.11217 0.62906 0.68384 0.73036
occupation numbers for kpt# 1
2.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.67527 Average Vxc (eV)= -9.42077
Eigenvalues ( eV ) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-3.05217 17.11756 18.60826 19.87404
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 : 8.30350336943931E-01
hartree : 3.45500588935222E-03
xc : -8.03071872227374E-01
Ewald energy : -2.71472096493581E+00
psp_core : 3.72610088794390E-02
local_psp : 9.66332995300329E-02
non_local_psp : 4.69529985948320E-01
internal : -2.08056319997211E+00
'-kT*entropy' : -4.50775710730257E-04
total_energy : -2.08101397568284E+00
total_energy_eV : -5.66272701103304E+01
band_energy : 3.57151383458053E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.80016724E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.80016724E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.80016724E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.2384E+00 GPa]
- sigma(1 1)= 8.23837505E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.23837505E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.23837505E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
ecut 3.00000000E+00 Hartree
enunit 2
etotal11 -2.0788453750E+00
etotal12 -2.0788506841E+00
etotal13 -2.0794007306E+00
etotal21 -2.0804551804E+00
etotal22 -2.0804451085E+00
etotal23 -2.0807638506E+00
etotal31 -2.0807697145E+00
etotal32 -2.0807621291E+00
etotal33 -2.0810139757E+00
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
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
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
- fftalg 512
getwfk -1
intxc 1
jdtset 11 12 13 21 22 23 31 32 33
kpt11 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt13 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -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
kpt22 -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
kpt23 -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
kpt31 -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
kpt32 -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
kpt33 -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
outvar_i_n : Printing only first 50 k-points.
kptrlatt11 4 -4 4 -4 4 4 -4 -4 4
kptrlatt12 4 -4 4 -4 4 4 -4 -4 4
kptrlatt13 4 -4 4 -4 4 4 -4 -4 4
kptrlatt21 6 -6 6 -6 6 6 -6 -6 6
kptrlatt22 6 -6 6 -6 6 6 -6 -6 6
kptrlatt23 6 -6 6 -6 6 6 -6 -6 6
kptrlatt31 8 -8 8 -8 8 8 -8 -8 8
kptrlatt32 8 -8 8 -8 8 8 -8 -8 8
kptrlatt33 8 -8 8 -8 8 8 -8 -8 8
kptrlen11 3.04000000E+01
kptrlen12 3.04000000E+01
kptrlen13 3.04000000E+01
kptrlen21 4.56000000E+01
kptrlen22 4.56000000E+01
kptrlen23 4.56000000E+01
kptrlen31 6.08000000E+01
kptrlen32 6.08000000E+01
kptrlen33 6.08000000E+01
P mkmem11 10
P mkmem12 10
P mkmem13 10
P mkmem21 28
P mkmem22 28
P mkmem23 28
P mkmem31 60
P mkmem32 60
P mkmem33 60
natom 1
nband11 4
nband12 4
nband13 4
nband21 4
nband22 4
nband23 4
nband31 4
nband32 4
nband33 4
ndtset 9
ngfft 10 10 10
nkpt11 10
nkpt12 10
nkpt13 10
nkpt21 28
nkpt22 28
nkpt23 28
nkpt31 60
nkpt32 60
nkpt33 60
nstep 8
nsym 24
ntypat 1
occ11 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.999964 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000069 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000007 0.000000 0.000000
occ12 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.984049 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.031900 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000008 0.000000 0.000000
occ13 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.969050 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.061899 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
occ21 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 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.007791 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.001987 0.000000 0.000000
2.000000 1.863935 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.004561 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.139997 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000608 0.000000 0.000000
2.000000 2.000000 0.000621 0.000000
2.000000 2.116432 0.000000 0.000000
2.000000 0.527391 0.000000 0.000000
2.000000 2.000315 0.000002 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
occ22 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 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.034373 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.004913 0.000000 0.000000
2.000000 1.858722 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.005760 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.171385 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000774 0.000000 0.000000
2.000000 2.000000 0.001365 0.000000
2.000000 2.144630 0.000000 0.000000
2.000000 0.467150 0.000000 0.000000
2.000000 2.000402 0.000004 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
occ23 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 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.184118 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.001253 0.000000 0.000000
2.000000 1.687009 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 1.999792 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 1.944145 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 1.999983 0.000000 0.000000
2.000000 2.000000 0.000220 0.000000
2.000000 1.876889 0.000000 0.000000
2.000000 0.847271 0.000000 0.000000
2.000000 1.999992 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
occ31 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 0.000000 0.000000 0.000000
2.000000 1.172661 0.000000 0.000000
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 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.005090 0.000000 0.000000
2.000000 2.000131 0.000000 0.000000
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 0.000210 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.131805 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
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 0.966732 0.000000 0.000000
2.000000 2.000001 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.084630 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.002477 0.000000 0.000000
2.000000 2.000059 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000394 0.000000 0.000000
2.000000 2.031381 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000101 0.000000
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 2.114227 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ32 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 0.000000 0.000000 0.000000
2.000000 1.113249 0.000000 0.000000
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 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.024486 0.000000 0.000000
2.000000 2.000167 0.000000 0.000000
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 0.000436 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.161391 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
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 0.900820 0.000000 0.000000
2.000000 2.000001 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.082723 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.006379 0.000000 0.000000
2.000000 2.000076 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000843 0.000000 0.000000
2.000000 2.039043 0.000000 0.000000
2.000000 2.000000 0.000001 0.000000
2.000000 2.000000 0.031867 0.000000
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 2.142215 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ33 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 0.000000 0.000000 0.000000
2.000000 1.275750 0.000000 0.000000
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 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.021068 0.000000 0.000000
2.000000 1.999997 0.000000 0.000000
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 0.000051 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 1.957804 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
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 1.148721 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.376153 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.001779 0.000000 0.000000
2.000000 1.999999 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000
2.000000 0.000115 0.000000 0.000000
2.000000 1.997120 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 0.090396 0.000000
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 1.872429 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt11 4
occopt12 5
occopt13 7
occopt21 4
occopt22 5
occopt23 7
occopt31 4
occopt32 5
occopt33 7
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 216
strten11 2.5933292558E-04 2.5933292558E-04 2.5933292558E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 2.5915833629E-04 2.5915833629E-04 2.5915833629E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten13 2.5899339718E-04 2.5899339718E-04 2.5899339718E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 2.7170591362E-04 2.7170591362E-04 2.7170591362E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 2.7164750585E-04 2.7164750585E-04 2.7164750585E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten23 2.7109250834E-04 2.7109250834E-04 2.7109250834E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 2.8233991476E-04 2.8233991476E-04 2.8233991476E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 2.8180789154E-04 2.8180789154E-04 2.8180789154E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten33 2.8001672364E-04 2.8001672364E-04 2.8001672364E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
toldfe 1.00000000E-08 Hartree
typat 1
wtk11 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk12 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk13 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk21 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
wtk22 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
wtk23 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
wtk31 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
wtk32 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
wtk33 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
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] 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
-
- [4] 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
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.4 wall= 2.4
================================================================================
Calculation completed.
.Delivered 39 WARNINGs and 34 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.4 wall= 2.4
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