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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t42/t42.abi
- output file -> t42.abo
- root for input files -> t42i
- root for output files -> t42o
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 = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
mpw = 138 nfft = 4096 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.749 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.272 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 12 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
mpw = 138 nfft = 4096 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.748 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.272 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 13 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 32
mpw = 138 nfft = 4096 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.748 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.272 Mbytes ; DEN or POT disk file : 0.063 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 = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 138 nfft = 4096 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.496 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.137 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 22 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 138 nfft = 4096 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.495 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.137 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 23 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 16
mpw = 138 nfft = 4096 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.495 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.137 Mbytes ; DEN or POT disk file : 0.063 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 = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 4
mpw = 138 nfft = 4096 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.307 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 32 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 12
mpw = 138 nfft = 4096 nkpt = 12
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.432 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 33 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 12
mpw = 138 nfft = 4096 nkpt = 12
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.432 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.103 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 41 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 41.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 2
mpw = 138 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.275 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.019 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 42 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 42.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 138 nfft = 4096 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.337 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 43 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 43.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 138 nfft = 4096 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 3.337 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0530000000E+01 1.0530000000E+01 1.0530000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt -1
dilatmx 1.05000000E+00
ecut 4.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
ixc 7
jdtset 11 12 13 21 22 23 31 32 33 41
42 43
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kpt21 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt22 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt23 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kpt31 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kpt32 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
kpt33 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
kpt41 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt42 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt43 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kptopt11 3
kptopt12 3
kptopt13 3
kptopt21 2
kptopt22 2
kptopt23 2
kptopt31 4
kptopt32 4
kptopt33 4
kptopt41 1
kptopt42 1
kptopt43 1
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.10600000E+01
P mkmem11 32
P mkmem12 32
P mkmem13 32
P mkmem21 16
P mkmem22 16
P mkmem23 16
P mkmem31 4
P mkmem32 12
P mkmem33 12
P mkmem41 2
P mkmem42 6
P mkmem43 6
natom 2
nband11 4
nband12 4
nband13 4
nband21 4
nband22 4
nband23 4
nband31 4
nband32 4
nband33 4
nband41 4
nband42 4
nband43 4
ndtset 12
ngfft 16 16 16
ngfftdg 20 20 20
nkpt11 32
nkpt12 32
nkpt13 32
nkpt21 16
nkpt22 16
nkpt23 16
nkpt31 4
nkpt32 12
nkpt33 12
nkpt41 2
nkpt42 6
nkpt43 6
nstep 10
nsym11 24
nsym12 4
nsym13 4
nsym21 24
nsym22 4
nsym23 4
nsym31 24
nsym32 4
nsym33 4
nsym41 24
nsym42 4
nsym43 4
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000
occ12 2.000000 2.000000 2.000000 2.000000
occ13 2.000000 2.000000 2.000000 2.000000
occ21 2.000000 2.000000 2.000000 2.000000
occ22 2.000000 2.000000 2.000000 2.000000
occ23 2.000000 2.000000 2.000000 2.000000
occ31 2.000000 2.000000 2.000000 2.000000
occ32 2.000000 2.000000 2.000000 2.000000
occ33 2.000000 2.000000 2.000000 2.000000
occ41 2.000000 2.000000 2.000000 2.000000
occ42 2.000000 2.000000 2.000000 2.000000
occ43 2.000000 2.000000 2.000000 2.000000
pawecutdg 8.00000000E+00 Hartree
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
spgroup11 216
spgroup12 44
spgroup13 44
spgroup21 216
spgroup22 44
spgroup23 44
spgroup31 216
spgroup32 44
spgroup33 44
spgroup41 216
spgroup42 44
spgroup43 44
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm12 1 1 1 1
symafm13 1 1 1 1
symafm21 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm22 1 1 1 1
symafm23 1 1 1 1
symafm31 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm32 1 1 1 1
symafm33 1 1 1 1
symafm41 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm42 1 1 1 1
symafm43 1 1 1 1
symmorphi 0
symrel11 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel13 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel21 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel31 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel32 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel33 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel41 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel42 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel43 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons41 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons42 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons43 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-20
typat 1 2
useylm 1
wtk11 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk12 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk13 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk21 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk22 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk23 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
wtk31 0.37500 0.37500 0.12500 0.12500
wtk32 0.12500 0.12500 0.12500 0.06250 0.12500 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
wtk33 0.12500 0.12500 0.12500 0.06250 0.12500 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
wtk41 0.75000 0.25000
wtk42 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk43 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst12 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst13 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst22 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst23 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst32 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst33 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst42 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst43 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart12 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart13 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart22 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart23 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart32 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart33 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart42 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart43 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xred11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred12 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred13 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred22 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred23 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred32 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred33 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred42 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred43 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 41.
chkinp: Checking input parameters for consistency, jdtset= 42.
chkinp: Checking input parameters for consistency, jdtset= 43.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/al_ps.abinit.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/al_ps.abinit.paw
- Paw atomic data for element Al - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 13.00000 3.00000 20091223 znucl, zion, pspdat
7 7 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.01466516
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/as_ps.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/as_ps.paw
- Paw atomic data for element As - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 33.00000 5.00000 20090611 znucl, zion, pspdat
7 7 1 0 495 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.20863348
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 495 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 501 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 546 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 578 , AA= 0.51795E-03 BB= 0.17092E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.11748330E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5912370657258 -8.591E+00 1.035E-02 3.951E-01
ETOT 2 -8.5865349365581 4.702E-03 9.547E-07 5.150E-02
ETOT 3 -8.5852360695727 1.299E-03 3.076E-06 1.360E-03
ETOT 4 -8.5852361278931 -5.832E-08 1.612E-08 1.045E-04
ETOT 5 -8.5852399524576 -3.825E-06 1.005E-09 1.944E-06
ETOT 6 -8.5852399603744 -7.917E-09 1.614E-10 1.473E-07
ETOT 7 -8.5852399595615 8.129E-10 7.510E-12 4.981E-09
ETOT 8 -8.5852399596398 -7.829E-11 7.518E-14 5.266E-10
ETOT 9 -8.5852399596464 -6.597E-12 1.871E-14 3.743E-11
ETOT 10 -8.5852399596443 2.110E-12 1.792E-15 5.518E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899329E-02
Ionic phase -7.500000000E-01
Total phase -7.326210067E-01
Remapping in [-1,1] -7.326210067E-01
Polarization -1.525885650E-02 (a.u. of charge)/bohr^2
Polarization -8.730318351E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899310E-02
Ionic phase -7.500000000E-01
Total phase -7.326210069E-01
Remapping in [-1,1] -7.326210069E-01
Polarization -1.525885650E-02 (a.u. of charge)/bohr^2
Polarization -8.730318354E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899320E-02
Ionic phase -7.500000000E-01
Total phase -7.326210068E-01
Remapping in [-1,1] -7.326210068E-01
Polarization -1.525885650E-02 (a.u. of charge)/bohr^2
Polarization -8.730318352E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.626942716E-03 0.626942719E-03 0.626942717E-03
...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.264291147E-01 -0.264291147E-01 -0.264291147E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.358703780E-01 0.358703781E-01 0.358703780E-01
...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.151213550E+01 -0.151213550E+01 -0.151213550E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62563765E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.62563765E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62563765E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 5.518E-13 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: 2.110E-12, res2: 5.518E-13, residm: 1.792E-15, diffor: null, }
etotal : -8.58523996E+00
entropy : 0.00000000E+00
fermie : 8.20644288E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62563765E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62563765E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.62563765E-04, ]
pressure_GPa: 4.7828E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -4.39504651E-30, 1.99774841E-30, 1.99774841E-30, ]
- [ 4.39504651E-30, -1.99774841E-30, -1.99774841E-30, ]
force_length_stats: {min: 5.22479007E-30, max: 5.22479007E-30, mean: 5.22479007E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98221033
2 2.20863 3.19831793
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941483591865146
Compensation charge over fine fft grid = -0.941464461235704
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00184 12.94122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000
0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000
0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24886 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000
0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000
0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76119 0.02611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02611 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000
0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000
0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000
0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000
0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.048E-17; max= 17.922E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6475E-29; max dE/dt= 1.6829E-29; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 3.0165340E-30 4.3950465E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5511640E-28 2.2600236E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.08206 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27294 -0.09227 -0.00669 0.03741
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 : 3.47974730588686E+00
hartree : 7.72876300018903E-01
xc : -2.69143661222629E+00
Ewald energy : -8.54432049481056E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38444200503071E+00
spherical_terms : 5.69062429359961E-02
total_energy : -8.58524033121531E+00
total_energy_eV : -2.33616270183053E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 11, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92108086801691E-01
Ewald energy : -8.54432049481056E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54954992410561E-01
spherical_terms : 8.07146823680567E-02
total_energy_dc : -8.58523995964426E+00
total_energy_dc_eV : -2.33616260072091E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62563765E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.62563765E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62563765E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7828E+00 GPa]
- sigma(1 1)= -4.78279030E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.78279030E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78279030E+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: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5912342420991 -8.591E+00 1.034E-02 3.952E-01
ETOT 2 -8.5865311704419 4.703E-03 5.770E-07 5.156E-02
ETOT 3 -8.5852308097142 1.300E-03 3.205E-06 1.372E-03
ETOT 4 -8.5852306114415 1.983E-07 2.102E-08 1.080E-04
ETOT 5 -8.5852344904012 -3.879E-06 2.365E-09 2.219E-06
ETOT 6 -8.5852345101413 -1.974E-08 2.510E-10 1.677E-07
ETOT 7 -8.5852345111416 -1.000E-09 1.564E-11 4.816E-09
ETOT 8 -8.5852345111780 -3.635E-11 6.440E-13 5.903E-10
ETOT 9 -8.5852345111921 -1.415E-11 1.739E-13 4.180E-11
ETOT 10 -8.5852345111915 6.057E-13 1.114E-14 4.462E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811435243E-02
Ionic phase -7.528490028E-01
Total phase -7.347346504E-01
Remapping in [-1,1] -7.347346504E-01
Polarization -1.530287897E-02 (a.u. of charge)/bohr^2
Polarization -8.755505702E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664719065E-02
Ionic phase -7.471509972E-01
Total phase -7.305038065E-01
Remapping in [-1,1] -7.305038065E-01
Polarization -1.521475996E-02 (a.u. of charge)/bohr^2
Polarization -8.705088619E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664719086E-02
Ionic phase -7.471509972E-01
Total phase -7.305038063E-01
Remapping in [-1,1] -7.305038063E-01
Polarization -1.521475995E-02 (a.u. of charge)/bohr^2
Polarization -8.705088617E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.600543132E-03 0.627006875E-03 0.627006871E-03
...includes PAW on-site term: -0.320166259E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.269532804E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.263527373E-01 -0.264290506E-01 -0.264290506E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.343599321E-01 0.358740488E-01 0.358740486E-01
...includes PAW on-site term: -0.183182361E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.154212551E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.150776558E+01 -0.151213182E+01 -0.151213182E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545406E-04 sigma(3 2)= -6.44062114E-06
sigma(2 2)= -1.62603039E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603039E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 4.462E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: 6.057E-13, res2: 4.462E-12, residm: 1.114E-14, diffor: null, }
etotal : -8.58523451E+00
entropy : 0.00000000E+00
fermie : 8.25335897E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62545406E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62603039E-04, -6.44062114E-06, ]
- [ 0.00000000E+00, -6.44062114E-06, -1.62603039E-04, ]
pressure_GPa: 4.7834E+00
xred :
- [ -9.4967E-04, 9.4967E-04, 9.4967E-04, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.08304130E-03, 2.03483385E-20, -2.03483385E-20, ]
- [ 1.08304130E-03, -2.03483385E-20, 2.03483385E-20, ]
force_length_stats: {min: 1.08304130E-03, max: 1.08304130E-03, mean: 1.08304130E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98219450
2 2.20863 3.19832652
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941484122714473
Compensation charge over fine fft grid = -0.941466080623234
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
0.00184 12.94122 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003
0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 -0.00000 0.00000
0.00000 0.00000 0.00000 0.07809 0.00000 -0.00000 -0.01112 0.00000
0.00001 0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 -0.00000 0.00000 0.10126 0.00001 0.00000
0.00000 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.10126 0.00000
0.00000 -0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004
-0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002
0.00000 0.00000 -0.03869 0.00001 0.00000 -0.00675 0.00002 0.00000
0.00000 0.00000 0.00001 -0.03869 0.00000 0.00002 -0.00675 0.00000
-0.00002 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 0.00002 0.00000 -0.15538 0.00007 0.00000
0.00000 0.00000 0.00002 -0.00675 0.00000 0.00007 -0.15538 0.00000
-0.00004 -0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24887 0.00274 0.00000 0.00000 0.00215 0.00000 0.00000 -0.00005
0.00274 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.89492 0.00397 0.00000 -0.01067 -0.00007 0.00000
0.00000 0.00000 0.00397 0.89492 0.00000 -0.00007 -0.01067 0.00000
0.00215 -0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 -0.00007 0.00000 0.00017 0.00000 0.00000
0.00000 0.00000 -0.00007 -0.01067 0.00000 0.00000 0.00017 0.00000
-0.00005 -0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76120 0.02611 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00006
0.02611 0.00072 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000
0.00000 0.00000 0.94714 -0.00019 0.00000 0.04995 0.00007 0.00000
0.00000 0.00000 -0.00019 0.94714 0.00000 0.00007 0.04995 0.00000
-0.00029 -0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 0.00007 0.00000 0.00277 0.00001 0.00000
0.00000 0.00000 0.00007 0.04995 0.00000 0.00001 0.00277 0.00000
-0.00006 -0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.969E-16; max= 11.138E-15
reduced coordinates (array xred) for 2 atoms
-0.000949667616 0.000949667616 0.000949667616
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.6559E-03; max dE/dt= 5.7368E-03; dE/dt below (all hartree)
1 0.000000000000 0.005736781635 0.005736781635
2 0.000000000000 -0.005667643262 -0.005667643262
cartesian coordinates (angstrom) at end:
1 0.00529177208590 -0.00000000000000 0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 -0.00108304130071 0.00000000000000 -0.00000000000000
2 0.00108304130071 -0.00000000000000 0.00000000000000
frms,max,avg= 6.2529419E-04 1.0830413E-03 -6.566E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.05569221820490 0.00000000000000 -0.00000000000000
2 0.05569221820490 -0.00000000000000 0.00000000000000
frms,max,avg= 3.2153917E-02 5.5692218E-02 -3.376E-04 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27299 -0.09199 -0.00696 0.03743
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 : 3.47975314936758E+00
hartree : 7.72879509314724E-01
xc : -2.69143761929017E+00
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38445648393813E+00
spherical_terms : 5.69063297388430E-02
total_energy : -8.58523591493531E+00
total_energy_eV : -2.33616150009963E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 12, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92110110862144E-01
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54958067641581E-01
spherical_terms : 8.07144674403315E-02
total_energy_dc : -8.58523451119154E+00
total_energy_dc_eV : -2.33616111812152E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545406E-04 sigma(3 2)= -6.44062114E-06
sigma(2 2)= -1.62603039E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603039E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa]
- sigma(1 1)= -4.78225015E+00 sigma(3 2)= -1.89489584E-01
- sigma(2 2)= -4.78394578E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78394578E+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: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5912256984545 -8.591E+00 1.036E-02 3.953E-01
ETOT 2 -8.5865302588926 4.695E-03 1.093E-06 5.155E-02
ETOT 3 -8.5852307964276 1.299E-03 3.188E-06 1.371E-03
ETOT 4 -8.5852306160390 1.804E-07 2.090E-08 1.076E-04
ETOT 5 -8.5852344903818 -3.874E-06 1.929E-09 2.213E-06
ETOT 6 -8.5852345099627 -1.958E-08 2.228E-10 1.682E-07
ETOT 7 -8.5852345111363 -1.174E-09 1.481E-11 4.731E-09
ETOT 8 -8.5852345111787 -4.240E-11 5.137E-13 5.550E-10
ETOT 9 -8.5852345111922 -1.350E-11 1.261E-13 3.681E-11
ETOT 10 -8.5852345111915 7.319E-13 9.183E-15 3.773E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664716694E-02
Ionic phase -7.471509972E-01
Total phase -7.305038302E-01
Remapping in [-1,1] -7.305038302E-01
Polarization -1.521476045E-02 (a.u. of charge)/bohr^2
Polarization -8.705088902E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811437704E-02
Ionic phase -7.528490028E-01
Total phase -7.347346258E-01
Remapping in [-1,1] -7.347346258E-01
Polarization -1.530287846E-02 (a.u. of charge)/bohr^2
Polarization -8.755505409E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811437720E-02
Ionic phase -7.528490028E-01
Total phase -7.347346256E-01
Remapping in [-1,1] -7.347346256E-01
Polarization -1.530287845E-02 (a.u. of charge)/bohr^2
Polarization -8.755505407E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.653471504E-03 0.627006890E-03 0.627006887E-03
...includes PAW on-site term: 0.324019304E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.271588345E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.265053630E-01 -0.264290506E-01 -0.264290506E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.373882162E-01 0.358740497E-01 0.358740495E-01
...includes PAW on-site term: 0.185386872E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.155388624E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.151649802E+01 -0.151213182E+01 -0.151213182E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545385E-04 sigma(3 2)= 6.44134186E-06
sigma(2 2)= -1.62603025E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603025E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 3.773E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: 7.319E-13, res2: 3.773E-12, residm: 9.183E-15, diffor: null, }
etotal : -8.58523451E+00
entropy : 0.00000000E+00
fermie : 8.25335759E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62545385E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62603025E-04, 6.44134186E-06, ]
- [ 0.00000000E+00, 6.44134186E-06, -1.62603025E-04, ]
pressure_GPa: 4.7834E+00
xred :
- [ 9.4967E-04, -9.4967E-04, -9.4967E-04, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.08308539E-03, 8.68877744E-21, -8.68877744E-21, ]
- [ -1.08308539E-03, -8.68877744E-21, 8.68877744E-21, ]
force_length_stats: {min: 1.08308539E-03, max: 1.08308539E-03, mean: 1.08308539E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98219451
2 2.20863 3.19832652
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941484178075464
Compensation charge over fine fft grid = -0.941466084687336
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000
0.00184 12.94122 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003
0.00000 0.00000 0.07809 -0.00000 0.00000 -0.01112 0.00000 0.00000
0.00000 0.00000 -0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000
-0.00001 -0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 -0.00001 0.00000
0.00000 0.00000 0.00000 -0.01112 0.00000 -0.00001 0.10126 0.00000
-0.00000 0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004
-0.05539 1.29654 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002
0.00000 0.00000 -0.03869 -0.00001 0.00000 -0.00675 -0.00002 0.00000
0.00000 0.00000 -0.00001 -0.03869 0.00000 -0.00002 -0.00675 0.00000
0.00002 -0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 -0.00002 0.00000 -0.15538 -0.00007 0.00000
0.00000 0.00000 -0.00002 -0.00675 0.00000 -0.00007 -0.15538 0.00000
0.00004 0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24887 0.00274 0.00000 0.00000 -0.00215 0.00000 0.00000 0.00005
0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89492 -0.00397 0.00000 -0.01067 0.00007 0.00000
0.00000 0.00000 -0.00397 0.89492 0.00000 0.00007 -0.01067 0.00000
-0.00215 0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 0.00007 0.00000 0.00017 -0.00000 0.00000
0.00000 0.00000 0.00007 -0.01067 0.00000 -0.00000 0.00017 0.00000
0.00005 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76120 0.02611 0.00000 0.00000 0.00029 0.00000 0.00000 0.00006
0.02611 0.00072 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000
0.00000 0.00000 0.94714 0.00019 0.00000 0.04995 -0.00007 0.00000
0.00000 0.00000 0.00019 0.94714 0.00000 -0.00007 0.04995 0.00000
0.00029 0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 -0.00007 0.00000 0.00277 -0.00001 0.00000
0.00000 0.00000 -0.00007 0.04995 0.00000 -0.00001 0.00277 0.00000
0.00006 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.875E-16; max= 91.834E-16
reduced coordinates (array xred) for 2 atoms
0.000949667616 -0.000949667616 -0.000949667616
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.6561E-03; max dE/dt= 5.6677E-03; dE/dt below (all hartree)
1 0.000000000000 -0.005737214087 -0.005737214087
2 0.000000000000 0.005667675098 0.005667675098
cartesian coordinates (angstrom) at end:
1 -0.00529177208590 0.00000000000000 -0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 0.00108308539265 0.00000000000000 -0.00000000000000
2 -0.00108308539265 -0.00000000000000 0.00000000000000
frms,max,avg= 6.2531964E-04 1.0830854E-03 6.604E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.05569448550345 0.00000000000000 -0.00000000000000
2 -0.05569448550345 -0.00000000000000 0.00000000000000
frms,max,avg= 3.2155226E-02 5.5694486E-02 3.396E-04 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27290 -0.09255 -0.00642 0.03738
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 : 3.47975315527553E+00
hartree : 7.72879495178544E-01
xc : -2.69143761226510E+00
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38445642362641E+00
spherical_terms : 5.69063365299425E-02
total_energy : -8.58523584903565E+00
total_energy_eV : -2.33616148216742E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 13, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92110124187205E-01
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54958054317883E-01
spherical_terms : 8.07144674417259E-02
total_energy_dc : -8.58523451119151E+00
total_energy_dc_eV : -2.33616111812152E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545385E-04 sigma(3 2)= 6.44134186E-06
sigma(2 2)= -1.62603025E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603025E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa]
- sigma(1 1)= -4.78224954E+00 sigma(3 2)= 1.89510788E-01
- sigma(2 2)= -4.78394535E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78394535E+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: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5912957025166 -8.591E+00 7.644E-03 3.968E-01
ETOT 2 -8.5865173967085 4.778E-03 9.625E-07 5.128E-02
ETOT 3 -8.5852368672952 1.281E-03 2.787E-06 1.389E-03
ETOT 4 -8.5852358864476 9.808E-07 1.853E-08 1.107E-04
ETOT 5 -8.5852399679780 -4.082E-06 8.103E-10 2.074E-06
ETOT 6 -8.5852399667151 1.263E-09 3.613E-10 2.214E-07
ETOT 7 -8.5852399595512 7.164E-09 1.881E-11 4.663E-09
ETOT 8 -8.5852399596337 -8.250E-11 2.761E-14 4.087E-10
ETOT 9 -8.5852399596462 -1.249E-11 1.223E-14 2.903E-11
ETOT 10 -8.5852399596441 2.096E-12 4.343E-15 4.337E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899290E-02
Ionic phase -7.500000000E-01
Total phase -7.326210071E-01
Remapping in [-1,1] -7.326210071E-01
Polarization -1.525885651E-02 (a.u. of charge)/bohr^2
Polarization -8.730318356E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899293E-02
Ionic phase -7.500000000E-01
Total phase -7.326210071E-01
Remapping in [-1,1] -7.326210071E-01
Polarization -1.525885651E-02 (a.u. of charge)/bohr^2
Polarization -8.730318356E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899291E-02
Ionic phase -7.500000000E-01
Total phase -7.326210071E-01
Remapping in [-1,1] -7.326210071E-01
Polarization -1.525885651E-02 (a.u. of charge)/bohr^2
Polarization -8.730318356E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.626942708E-03 0.626942707E-03 0.626942708E-03
...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.264291147E-01 -0.264291147E-01 -0.264291147E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.358703775E-01 0.358703774E-01 0.358703775E-01
...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.151213550E+01 -0.151213550E+01 -0.151213550E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62563927E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.62563927E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62563927E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 4.337E-13 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: 2.096E-12, res2: 4.337E-13, residm: 4.343E-15, diffor: null, }
etotal : -8.58523996E+00
entropy : 0.00000000E+00
fermie : 8.20644366E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62563927E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62563927E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.62563927E-04, ]
pressure_GPa: 4.7828E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -5.59369556E-30, 7.99099366E-31, -7.99099366E-31, ]
- [ 5.59369556E-30, -7.99099366E-31, 7.99099366E-31, ]
force_length_stats: {min: 5.70671093E-30, max: 5.70671093E-30, mean: 5.70671093E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98221038
2 2.20863 3.19831781
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941483776409987
Compensation charge over fine fft grid = -0.941464445528183
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00184 12.94122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000
0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000
0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24886 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000
0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000
0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76119 0.02611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02611 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000
0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000
0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000
0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000
0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.598E-16; max= 43.428E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.8327E-29; max dE/dt= 3.3658E-29; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 3.2947711E-30 5.5936956E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.6942393E-28 2.8763937E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.08206 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27294 -0.09227 -0.00669 0.03741
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 : 3.47974722977651E+00
hartree : 7.72876350027103E-01
xc : -2.69143662295571E+00
Ewald energy : -8.54432049481056E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38444209398106E+00
spherical_terms : 5.69061104822879E-02
total_energy : -8.58524058945092E+00
total_energy_eV : -2.33616277210002E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 21, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92108041450149E-01
Ewald energy : -8.54432049481056E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54955041977223E-01
spherical_terms : 8.07146865833059E-02
total_energy_dc : -8.58523995964413E+00
total_energy_dc_eV : -2.33616260072087E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62563927E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.62563927E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62563927E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7828E+00 GPa]
- sigma(1 1)= -4.78279505E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.78279505E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78279505E+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: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5913143176029 -8.591E+00 7.637E-03 3.970E-01
ETOT 2 -8.5865155864922 4.799E-03 5.844E-07 5.138E-02
ETOT 3 -8.5852316324458 1.284E-03 3.011E-06 1.404E-03
ETOT 4 -8.5852303691755 1.263E-06 2.019E-08 1.153E-04
ETOT 5 -8.5852345064901 -4.137E-06 3.373E-09 2.331E-06
ETOT 6 -8.5852345102061 -3.716E-09 4.549E-10 1.904E-07
ETOT 7 -8.5852345111074 -9.013E-10 1.752E-11 6.165E-09
ETOT 8 -8.5852345111805 -7.312E-11 9.102E-13 6.841E-10
ETOT 9 -8.5852345111911 -1.052E-11 3.027E-13 4.463E-11
ETOT 10 -8.5852345111916 -5.613E-13 1.232E-14 6.546E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811431900E-02
Ionic phase -7.528490028E-01
Total phase -7.347346838E-01
Remapping in [-1,1] -7.347346838E-01
Polarization -1.530287967E-02 (a.u. of charge)/bohr^2
Polarization -8.755506101E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664722776E-02
Ionic phase -7.471509972E-01
Total phase -7.305037694E-01
Remapping in [-1,1] -7.305037694E-01
Polarization -1.521475918E-02 (a.u. of charge)/bohr^2
Polarization -8.705088177E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664722778E-02
Ionic phase -7.471509972E-01
Total phase -7.305037694E-01
Remapping in [-1,1] -7.305037694E-01
Polarization -1.521475918E-02 (a.u. of charge)/bohr^2
Polarization -8.705088177E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.600544468E-03 0.627006938E-03 0.627006937E-03
...includes PAW on-site term: -0.319619058E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.269532804E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.263527359E-01 -0.264290505E-01 -0.264290505E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.343600085E-01 0.358740524E-01 0.358740524E-01
...includes PAW on-site term: -0.182869281E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.154212551E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.150776550E+01 -0.151213182E+01 -0.151213182E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545540E-04 sigma(3 2)= -6.44043567E-06
sigma(2 2)= -1.62603180E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603180E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 6.546E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: -5.613E-13, res2: 6.546E-12, residm: 1.232E-14, diffor: null, }
etotal : -8.58523451E+00
entropy : 0.00000000E+00
fermie : 8.25336008E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62545540E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62603180E-04, -6.44043567E-06, ]
- [ 0.00000000E+00, -6.44043567E-06, -1.62603180E-04, ]
pressure_GPa: 4.7834E+00
xred :
- [ -9.4967E-04, 9.4967E-04, 9.4967E-04, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.08302361E-03, 2.03489413E-20, -2.03489413E-20, ]
- [ 1.08302361E-03, -2.03489413E-20, 2.03489413E-20, ]
force_length_stats: {min: 1.08302361E-03, max: 1.08302361E-03, mean: 1.08302361E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98219446
2 2.20863 3.19832654
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941483988606028
Compensation charge over fine fft grid = -0.941466066778965
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
0.00184 12.94122 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003
0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 -0.00000 0.00000
0.00000 0.00000 0.00000 0.07809 0.00000 -0.00000 -0.01112 0.00000
0.00001 0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 -0.00000 0.00000 0.10126 0.00001 0.00000
0.00000 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.10126 0.00000
0.00000 -0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004
-0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002
0.00000 0.00000 -0.03869 0.00001 0.00000 -0.00675 0.00002 0.00000
0.00000 0.00000 0.00001 -0.03869 0.00000 0.00002 -0.00675 0.00000
-0.00002 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 0.00002 0.00000 -0.15538 0.00007 0.00000
0.00000 0.00000 0.00002 -0.00675 0.00000 0.00007 -0.15538 0.00000
-0.00004 -0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24887 0.00274 0.00000 0.00000 0.00215 0.00000 0.00000 -0.00005
0.00274 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.89492 0.00397 0.00000 -0.01067 -0.00007 0.00000
0.00000 0.00000 0.00397 0.89492 0.00000 -0.00007 -0.01067 0.00000
0.00215 -0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 -0.00007 0.00000 0.00017 0.00000 0.00000
0.00000 0.00000 -0.00007 -0.01067 0.00000 0.00000 0.00017 0.00000
-0.00005 -0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76120 0.02611 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00006
0.02611 0.00072 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000
0.00000 0.00000 0.94714 -0.00019 0.00000 0.04995 0.00007 0.00000
0.00000 0.00000 -0.00019 0.94714 0.00000 0.00007 0.04995 0.00000
-0.00029 -0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 0.00007 0.00000 0.00277 0.00001 0.00000
0.00000 0.00000 0.00007 0.04995 0.00000 0.00001 0.00277 0.00000
-0.00006 -0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.769E-16; max= 12.318E-15
reduced coordinates (array xred) for 2 atoms
-0.000949667616 0.000949667616 0.000949667616
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.6558E-03; max dE/dt= 5.7367E-03; dE/dt below (all hartree)
1 0.000000000000 0.005736673994 0.005736673994
2 0.000000000000 -0.005667564585 -0.005667564585
cartesian coordinates (angstrom) at end:
1 0.00529177208590 -0.00000000000000 0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 -0.00108302360672 0.00000000000000 -0.00000000000000
2 0.00108302360672 -0.00000000000000 0.00000000000000
frms,max,avg= 6.2528397E-04 1.0830236E-03 -6.563E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.05569130834344 0.00000000000000 -0.00000000000000
2 0.05569130834344 -0.00000000000000 0.00000000000000
frms,max,avg= 3.2153392E-02 5.5691308E-02 -3.375E-04 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27299 -0.09199 -0.00696 0.03743
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 : 3.47975313418079E+00
hartree : 7.72879587120307E-01
xc : -2.69143765933420E+00
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38445654876024E+00
spherical_terms : 5.69064333859275E-02
total_energy : -8.58523585353556E+00
total_energy_eV : -2.33616148339191E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 22, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92110049085712E-01
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54958130057175E-01
spherical_terms : 8.07144680794063E-02
total_energy_dc : -8.58523451119163E+00
total_energy_dc_eV : -2.33616111812155E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545540E-04 sigma(3 2)= -6.44043567E-06
sigma(2 2)= -1.62603180E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603180E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa]
- sigma(1 1)= -4.78225410E+00 sigma(3 2)= -1.89484127E-01
- sigma(2 2)= -4.78394990E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78394990E+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: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5912642412866 -8.591E+00 7.651E-03 3.971E-01
ETOT 2 -8.5865144605715 4.750E-03 1.099E-06 5.135E-02
ETOT 3 -8.5852316526893 1.283E-03 2.997E-06 1.405E-03
ETOT 4 -8.5852303731502 1.280E-06 2.012E-08 1.149E-04
ETOT 5 -8.5852345063293 -4.133E-06 2.865E-09 2.321E-06
ETOT 6 -8.5852345102952 -3.966E-09 4.244E-10 1.860E-07
ETOT 7 -8.5852345111053 -8.100E-10 1.627E-11 5.824E-09
ETOT 8 -8.5852345111799 -7.467E-11 7.940E-13 6.392E-10
ETOT 9 -8.5852345111911 -1.121E-11 2.423E-13 3.931E-11
ETOT 10 -8.5852345111915 -3.890E-13 1.086E-14 5.626E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664713028E-02
Ionic phase -7.471509972E-01
Total phase -7.305038669E-01
Remapping in [-1,1] -7.305038669E-01
Polarization -1.521476121E-02 (a.u. of charge)/bohr^2
Polarization -8.705089338E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811441611E-02
Ionic phase -7.528490028E-01
Total phase -7.347345867E-01
Remapping in [-1,1] -7.347345867E-01
Polarization -1.530287764E-02 (a.u. of charge)/bohr^2
Polarization -8.755504943E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811441615E-02
Ionic phase -7.528490028E-01
Total phase -7.347345867E-01
Remapping in [-1,1] -7.347345867E-01
Polarization -1.530287764E-02 (a.u. of charge)/bohr^2
Polarization -8.755504943E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.653472911E-03 0.627006931E-03 0.627006931E-03
...includes PAW on-site term: 0.324475798E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.271588345E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.265053616E-01 -0.264290505E-01 -0.264290505E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.373882967E-01 0.358740520E-01 0.358740520E-01
...includes PAW on-site term: 0.185648054E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.155388624E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.151649794E+01 -0.151213182E+01 -0.151213182E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545516E-04 sigma(3 2)= 6.44152976E-06
sigma(2 2)= -1.62603159E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603159E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 5.626E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: -3.890E-13, res2: 5.626E-12, residm: 1.086E-14, diffor: null, }
etotal : -8.58523451E+00
entropy : 0.00000000E+00
fermie : 8.25335798E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62545516E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62603159E-04, 6.44152976E-06, ]
- [ 0.00000000E+00, 6.44152976E-06, -1.62603159E-04, ]
pressure_GPa: 4.7834E+00
xred :
- [ 9.4967E-04, -9.4967E-04, -9.4967E-04, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.08310258E-03, -1.77206899E-20, 1.77206899E-20, ]
- [ -1.08310258E-03, 1.77206899E-20, -1.77206899E-20, ]
force_length_stats: {min: 1.08310258E-03, max: 1.08310258E-03, mean: 1.08310258E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98219446
2 2.20863 3.19832655
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941484035689102
Compensation charge over fine fft grid = -0.941466074297699
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000
0.00184 12.94122 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003
0.00000 0.00000 0.07809 -0.00000 0.00000 -0.01112 0.00000 0.00000
0.00000 0.00000 -0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000
-0.00001 -0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 -0.00001 0.00000
0.00000 0.00000 0.00000 -0.01112 0.00000 -0.00001 0.10126 0.00000
-0.00000 0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004
-0.05539 1.29654 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002
0.00000 0.00000 -0.03869 -0.00001 0.00000 -0.00675 -0.00002 0.00000
0.00000 0.00000 -0.00001 -0.03869 0.00000 -0.00002 -0.00675 0.00000
0.00002 -0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 -0.00002 0.00000 -0.15538 -0.00007 0.00000
0.00000 0.00000 -0.00002 -0.00675 0.00000 -0.00007 -0.15538 0.00000
0.00004 0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24887 0.00274 0.00000 0.00000 -0.00215 0.00000 0.00000 0.00005
0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89492 -0.00397 0.00000 -0.01067 0.00007 0.00000
0.00000 0.00000 -0.00397 0.89492 0.00000 0.00007 -0.01067 0.00000
-0.00215 0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 0.00007 0.00000 0.00017 -0.00000 0.00000
0.00000 0.00000 0.00007 -0.01067 0.00000 -0.00000 0.00017 0.00000
0.00005 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76120 0.02611 0.00000 0.00000 0.00029 0.00000 0.00000 0.00006
0.02611 0.00072 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000
0.00000 0.00000 0.94714 0.00019 0.00000 0.04995 -0.00007 0.00000
0.00000 0.00000 0.00019 0.94714 0.00000 -0.00007 0.04995 0.00000
0.00029 0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 -0.00007 0.00000 0.00277 -0.00001 0.00000
0.00000 0.00000 -0.00007 0.04995 0.00000 -0.00001 0.00277 0.00000
0.00006 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.717E-16; max= 10.857E-15
reduced coordinates (array xred) for 2 atoms
0.000949667616 -0.000949667616 -0.000949667616
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.6562E-03; max dE/dt= 5.6678E-03; dE/dt below (all hartree)
1 0.000000000000 -0.005737317415 -0.005737317415
2 0.000000000000 0.005667752759 0.005667752759
cartesian coordinates (angstrom) at end:
1 -0.00529177208590 0.00000000000000 -0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 0.00108310258062 -0.00000000000000 0.00000000000000
2 -0.00108310258062 0.00000000000000 -0.00000000000000
frms,max,avg= 6.2532957E-04 1.0831026E-03 6.606E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.05569536934442 -0.00000000000000 0.00000000000000
2 -0.05569536934442 0.00000000000000 -0.00000000000000
frms,max,avg= 3.2155736E-02 5.5695369E-02 3.397E-04 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27290 -0.09255 -0.00642 0.03738
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 : 3.47975315098749E+00
hartree : 7.72879571355079E-01
xc : -2.69143765132317E+00
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38445651023035E+00
spherical_terms : 5.69064276048610E-02
total_energy : -8.58523581173423E+00
total_energy_eV : -2.33616147201719E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 23, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92110064637138E-01
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54958116305768E-01
spherical_terms : 8.07144698795261E-02
total_energy_dc : -8.58523451119153E+00
total_energy_dc_eV : -2.33616111812152E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545516E-04 sigma(3 2)= 6.44152976E-06
sigma(2 2)= -1.62603159E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603159E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa]
- sigma(1 1)= -4.78225338E+00 sigma(3 2)= 1.89516317E-01
- sigma(2 2)= -4.78394930E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78394930E+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: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5876265962150 -8.588E+00 7.159E-03 3.963E-01
ETOT 2 -8.5865507726464 1.076E-03 9.475E-07 5.154E-02
ETOT 3 -8.5852381233507 1.313E-03 3.219E-06 1.465E-03
ETOT 4 -8.5852358938403 2.230E-06 1.748E-08 1.126E-04
ETOT 5 -8.5852399244187 -4.031E-06 9.504E-10 2.470E-06
ETOT 6 -8.5852399579719 -3.355E-08 1.617E-10 1.810E-07
ETOT 7 -8.5852399595571 -1.585E-09 1.234E-11 5.334E-09
ETOT 8 -8.5852399596416 -8.447E-11 8.607E-14 6.533E-10
ETOT 9 -8.5852399596469 -5.315E-12 9.808E-15 3.418E-11
ETOT 10 -8.5852399596449 1.975E-12 5.147E-16 5.636E-13
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899367E-02
Ionic phase -7.500000000E-01
Total phase -7.326210063E-01
Remapping in [-1,1] -7.326210063E-01
Polarization -1.525885649E-02 (a.u. of charge)/bohr^2
Polarization -8.730318347E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899367E-02
Ionic phase -7.500000000E-01
Total phase -7.326210063E-01
Remapping in [-1,1] -7.326210063E-01
Polarization -1.525885649E-02 (a.u. of charge)/bohr^2
Polarization -8.730318347E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899367E-02
Ionic phase -7.500000000E-01
Total phase -7.326210063E-01
Remapping in [-1,1] -7.326210063E-01
Polarization -1.525885649E-02 (a.u. of charge)/bohr^2
Polarization -8.730318347E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.626942735E-03 0.626942735E-03 0.626942735E-03
...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.264291147E-01 -0.264291147E-01 -0.264291147E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.358703790E-01 0.358703790E-01 0.358703790E-01
...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.151213549E+01 -0.151213549E+01 -0.151213549E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62563756E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.62563756E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62563756E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 5.636E-13 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: 1.975E-12, res2: 5.636E-13, residm: 5.147E-16, diffor: null, }
etotal : -8.58523996E+00
entropy : 0.00000000E+00
fermie : 8.20644293E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62563756E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62563756E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.62563756E-04, ]
pressure_GPa: 4.7828E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.99774841E-30, 1.19864905E-30, -3.99549683E-31, ]
- [ 1.99774841E-30, -1.19864905E-30, 3.99549683E-31, ]
force_length_stats: {min: 2.36376780E-30, max: 2.36376780E-30, mean: 2.36376780E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98221033
2 2.20863 3.19831793
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941483436918406
Compensation charge over fine fft grid = -0.941464451146447
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00184 12.94122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000
0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000
0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24886 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000
0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000
0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76119 0.02611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02611 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000
0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000
0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000
0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000
0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.911E-17; max= 51.474E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.1393E-29; max dE/dt= 1.6829E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.3647220E-30 1.9977484E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 7.0176820E-29 1.0272835E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS31_EIG
Fermi (or HOMO) energy (hartree) = 0.08206 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.37500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27294 -0.09227 -0.00669 0.03741
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 : 3.47974730101366E+00
hartree : 7.72876303018397E-01
xc : -2.69143661458360E+00
Ewald energy : -8.54432049481056E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38444201370506E+00
spherical_terms : 5.69062839886514E-02
total_energy : -8.58524030306802E+00
total_energy_eV : -2.33616269417127E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 31, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92108078962791E-01
Ewald energy : -8.54432049481056E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54954994515364E-01
spherical_terms : 8.07146766333200E-02
total_energy_dc : -8.58523995964489E+00
total_energy_dc_eV : -2.33616260072108E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62563756E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.62563756E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62563756E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7828E+00 GPa]
- sigma(1 1)= -4.78279002E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.78279002E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78279002E+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: 2, nkpt: 12, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5916000009203 -8.592E+00 7.637E-03 3.925E-01
ETOT 2 -8.5865471146118 5.053E-03 5.800E-07 5.233E-02
ETOT 3 -8.5852301581807 1.317E-03 3.113E-06 1.349E-03
ETOT 4 -8.5852304188880 -2.607E-07 1.902E-08 1.187E-04
ETOT 5 -8.5852344899864 -4.071E-06 3.267E-09 2.535E-06
ETOT 6 -8.5852345124119 -2.243E-08 3.917E-10 2.129E-07
ETOT 7 -8.5852345111160 1.296E-09 1.559E-11 5.755E-09
ETOT 8 -8.5852345111804 -6.438E-11 7.159E-13 5.990E-10
ETOT 9 -8.5852345111920 -1.165E-11 2.200E-13 4.118E-11
ETOT 10 -8.5852345111924 -3.215E-13 9.590E-15 4.806E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811433076E-02
Ionic phase -7.528490028E-01
Total phase -7.347346721E-01
Remapping in [-1,1] -7.347346721E-01
Polarization -1.530287942E-02 (a.u. of charge)/bohr^2
Polarization -8.755505961E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664721401E-02
Ionic phase -7.471509972E-01
Total phase -7.305037831E-01
Remapping in [-1,1] -7.305037831E-01
Polarization -1.521475947E-02 (a.u. of charge)/bohr^2
Polarization -8.705088341E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664721401E-02
Ionic phase -7.471509972E-01
Total phase -7.305037831E-01
Remapping in [-1,1] -7.305037831E-01
Polarization -1.521475947E-02 (a.u. of charge)/bohr^2
Polarization -8.705088341E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.600543971E-03 0.627006901E-03 0.627006901E-03
...includes PAW on-site term: -0.320146590E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.269532804E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.263527364E-01 -0.264290505E-01 -0.264290505E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.343599801E-01 0.358740503E-01 0.358740503E-01
...includes PAW on-site term: -0.183171108E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.154212551E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.150776553E+01 -0.151213182E+01 -0.151213182E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545537E-04 sigma(3 2)= -6.44055896E-06
sigma(2 2)= -1.62603170E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603170E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 4.806E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: -3.215E-13, res2: 4.806E-12, residm: 9.590E-15, diffor: null, }
etotal : -8.58523451E+00
entropy : 0.00000000E+00
fermie : 8.25335966E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62545537E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62603170E-04, -6.44055896E-06, ]
- [ 0.00000000E+00, -6.44055896E-06, -1.62603170E-04, ]
pressure_GPa: 4.7834E+00
xred :
- [ -9.4967E-04, 9.4967E-04, 9.4967E-04, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.08303393E-03, -2.05792702E-20, 2.05792702E-20, ]
- [ 1.08303393E-03, 2.05792702E-20, -2.05792702E-20, ]
force_length_stats: {min: 1.08303393E-03, max: 1.08303393E-03, mean: 1.08303393E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98219446
2 2.20863 3.19832656
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941484079834124
Compensation charge over fine fft grid = -0.941466080404083
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
0.00184 12.94122 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003
0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 -0.00000 0.00000
0.00000 0.00000 0.00000 0.07809 0.00000 -0.00000 -0.01112 0.00000
0.00001 0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 -0.00000 0.00000 0.10126 0.00001 0.00000
0.00000 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.10126 0.00000
0.00000 -0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004
-0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002
0.00000 0.00000 -0.03869 0.00001 0.00000 -0.00675 0.00002 0.00000
0.00000 0.00000 0.00001 -0.03869 0.00000 0.00002 -0.00675 0.00000
-0.00002 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 0.00002 0.00000 -0.15538 0.00007 0.00000
0.00000 0.00000 0.00002 -0.00675 0.00000 0.00007 -0.15538 0.00000
-0.00004 -0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24887 0.00274 0.00000 0.00000 0.00215 0.00000 0.00000 -0.00005
0.00274 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.89492 0.00397 0.00000 -0.01067 -0.00007 0.00000
0.00000 0.00000 0.00397 0.89492 0.00000 -0.00007 -0.01067 0.00000
0.00215 -0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 -0.00007 0.00000 0.00017 0.00000 0.00000
0.00000 0.00000 -0.00007 -0.01067 0.00000 0.00000 0.00017 0.00000
-0.00005 -0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76120 0.02611 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00006
0.02611 0.00072 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000
0.00000 0.00000 0.94714 -0.00019 0.00000 0.04995 0.00007 0.00000
0.00000 0.00000 -0.00019 0.94714 0.00000 0.00007 0.04995 0.00000
-0.00029 -0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 0.00007 0.00000 0.00277 0.00001 0.00000
0.00000 0.00000 0.00007 0.04995 0.00000 0.00001 0.00277 0.00000
-0.00006 -0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.525E-16; max= 95.904E-16
reduced coordinates (array xred) for 2 atoms
-0.000949667616 0.000949667616 0.000949667616
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.6559E-03; max dE/dt= 5.7367E-03; dE/dt below (all hartree)
1 0.000000000000 0.005736749782 0.005736749782
2 0.000000000000 -0.005667597498 -0.005667597498
cartesian coordinates (angstrom) at end:
1 0.00529177208590 -0.00000000000000 0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 -0.00108303392973 -0.00000000000000 0.00000000000000
2 0.00108303392973 0.00000000000000 -0.00000000000000
frms,max,avg= 6.2528993E-04 1.0830339E-03 -6.567E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.05569183917380 -0.00000000000000 0.00000000000000
2 0.05569183917380 0.00000000000000 -0.00000000000000
frms,max,avg= 3.2153698E-02 5.5691839E-02 -3.377E-04 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS32_EIG
Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 12 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27299 -0.09199 -0.00696 0.03743
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 : 3.47975316189601E+00
hartree : 7.72879564836672E-01
xc : -2.69143764795992E+00
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38445648310922E+00
spherical_terms : 5.69064571851992E-02
total_energy : -8.58523574727940E+00
total_energy_eV : -2.33616145447814E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 32, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92110065213795E-01
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54958110127441E-01
spherical_terms : 8.07144642770161E-02
total_energy_dc : -8.58523451119237E+00
total_energy_dc_eV : -2.33616111812175E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545537E-04 sigma(3 2)= -6.44055896E-06
sigma(2 2)= -1.62603170E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603170E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa]
- sigma(1 1)= -4.78225399E+00 sigma(3 2)= -1.89487755E-01
- sigma(2 2)= -4.78394962E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78394962E+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: 2, nkpt: 12, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5915310481596 -8.592E+00 7.651E-03 3.925E-01
ETOT 2 -8.5865449668055 4.986E-03 1.095E-06 5.231E-02
ETOT 3 -8.5852300962047 1.315E-03 3.109E-06 1.346E-03
ETOT 4 -8.5852304377342 -3.415E-07 1.897E-08 1.178E-04
ETOT 5 -8.5852344898852 -4.052E-06 2.799E-09 2.516E-06
ETOT 6 -8.5852345120208 -2.214E-08 3.479E-10 2.091E-07
ETOT 7 -8.5852345111130 9.078E-10 1.517E-11 5.445E-09
ETOT 8 -8.5852345111802 -6.713E-11 6.321E-13 5.778E-10
ETOT 9 -8.5852345111923 -1.213E-11 1.853E-13 3.809E-11
ETOT 10 -8.5852345111923 -3.375E-14 9.255E-15 4.334E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664715143E-02
Ionic phase -7.471509972E-01
Total phase -7.305038457E-01
Remapping in [-1,1] -7.305038457E-01
Polarization -1.521476077E-02 (a.u. of charge)/bohr^2
Polarization -8.705089086E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811439368E-02
Ionic phase -7.528490028E-01
Total phase -7.347346092E-01
Remapping in [-1,1] -7.347346092E-01
Polarization -1.530287811E-02 (a.u. of charge)/bohr^2
Polarization -8.755505211E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811439368E-02
Ionic phase -7.528490028E-01
Total phase -7.347346092E-01
Remapping in [-1,1] -7.347346092E-01
Polarization -1.530287811E-02 (a.u. of charge)/bohr^2
Polarization -8.755505211E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.653472101E-03 0.627006908E-03 0.627006908E-03
...includes PAW on-site term: 0.324128388E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.271588345E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.265053624E-01 -0.264290505E-01 -0.264290505E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.373882504E-01 0.358740507E-01 0.358740507E-01
...includes PAW on-site term: 0.185449284E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.155388624E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.151649799E+01 -0.151213182E+01 -0.151213182E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545506E-04 sigma(3 2)= 6.44141313E-06
sigma(2 2)= -1.62603144E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603144E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 4.334E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 33, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: -3.375E-14, res2: 4.334E-12, residm: 9.255E-15, diffor: null, }
etotal : -8.58523451E+00
entropy : 0.00000000E+00
fermie : 8.25335803E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62545506E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62603144E-04, 6.44141313E-06, ]
- [ 0.00000000E+00, 6.44141313E-06, -1.62603144E-04, ]
pressure_GPa: 4.7834E+00
xred :
- [ 9.4967E-04, -9.4967E-04, -9.4967E-04, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.08309158E-03, 6.30020600E-20, -6.30020600E-20, ]
- [ -1.08309158E-03, -6.30020600E-20, 6.30020600E-20, ]
force_length_stats: {min: 1.08309158E-03, max: 1.08309158E-03, mean: 1.08309158E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98219447
2 2.20863 3.19832656
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941484111894774
Compensation charge over fine fft grid = -0.941466084880852
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000
0.00184 12.94122 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003
0.00000 0.00000 0.07809 -0.00000 0.00000 -0.01112 0.00000 0.00000
0.00000 0.00000 -0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000
-0.00001 -0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 -0.00001 0.00000
0.00000 0.00000 0.00000 -0.01112 0.00000 -0.00001 0.10126 0.00000
-0.00000 0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004
-0.05539 1.29654 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002
0.00000 0.00000 -0.03869 -0.00001 0.00000 -0.00675 -0.00002 0.00000
0.00000 0.00000 -0.00001 -0.03869 0.00000 -0.00002 -0.00675 0.00000
0.00002 -0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 -0.00002 0.00000 -0.15538 -0.00007 0.00000
0.00000 0.00000 -0.00002 -0.00675 0.00000 -0.00007 -0.15538 0.00000
0.00004 0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24887 0.00274 0.00000 0.00000 -0.00215 0.00000 0.00000 0.00005
0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89492 -0.00397 0.00000 -0.01067 0.00007 0.00000
0.00000 0.00000 -0.00397 0.89492 0.00000 0.00007 -0.01067 0.00000
-0.00215 0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 0.00007 0.00000 0.00017 -0.00000 0.00000
0.00000 0.00000 0.00007 -0.01067 0.00000 -0.00000 0.00017 0.00000
0.00005 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76120 0.02611 0.00000 0.00000 0.00029 0.00000 0.00000 0.00006
0.02611 0.00072 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000
0.00000 0.00000 0.94714 0.00019 0.00000 0.04995 -0.00007 0.00000
0.00000 0.00000 0.00019 0.94714 0.00000 -0.00007 0.04995 0.00000
0.00029 0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 -0.00007 0.00000 0.00277 -0.00001 0.00000
0.00000 0.00000 -0.00007 0.04995 0.00000 -0.00001 0.00277 0.00000
0.00006 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.692E-16; max= 92.547E-16
reduced coordinates (array xred) for 2 atoms
0.000949667616 -0.000949667616 -0.000949667616
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.6561E-03; max dE/dt= 5.6677E-03; dE/dt below (all hartree)
1 0.000000000000 -0.005737253940 -0.005737253940
2 0.000000000000 0.005667700381 0.005667700381
cartesian coordinates (angstrom) at end:
1 -0.00529177208590 0.00000000000000 -0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 0.00108309157846 0.00000000000000 -0.00000000000000
2 -0.00108309157846 -0.00000000000000 0.00000000000000
frms,max,avg= 6.2532321E-04 1.0830916E-03 6.605E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.05569480359043 0.00000000000000 -0.00000000000000
2 -0.05569480359043 -0.00000000000000 0.00000000000000
frms,max,avg= 3.2155410E-02 5.5694804E-02 3.397E-04 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS33_EIG
Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 12 k points:
kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27290 -0.09255 -0.00642 0.03738
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 : 3.47975316909075E+00
hartree : 7.72879549873267E-01
xc : -2.69143764072936E+00
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38445645410339E+00
spherical_terms : 5.69064443568643E-02
total_energy : -8.58523573164001E+00
total_energy_eV : -2.33616145022244E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 33, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92110079058404E-01
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54958097256004E-01
spherical_terms : 8.07144652502356E-02
total_energy_dc : -8.58523451119232E+00
total_energy_dc_eV : -2.33616111812174E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545506E-04 sigma(3 2)= 6.44141313E-06
sigma(2 2)= -1.62603144E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62603144E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa]
- sigma(1 1)= -4.78225310E+00 sigma(3 2)= 1.89512885E-01
- sigma(2 2)= -4.78394885E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78394885E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 41 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 41, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 41, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5888016967677 -8.589E+00 4.264E-03 3.773E-01
ETOT 2 -8.5866365837552 2.165E-03 1.178E-07 5.499E-02
ETOT 3 -8.5852331371898 1.403E-03 4.931E-06 1.227E-03
ETOT 4 -8.5852389559298 -5.819E-06 7.774E-08 9.093E-05
ETOT 5 -8.5852397903811 -8.345E-07 1.772E-08 7.678E-06
ETOT 6 -8.5852399581213 -1.677E-07 3.820E-10 2.876E-07
ETOT 7 -8.5852399596457 -1.524E-09 2.390E-11 6.208E-09
ETOT 8 -8.5852399596791 -3.334E-11 2.701E-13 1.305E-09
ETOT 9 -8.5852399596527 2.641E-11 4.640E-13 1.058E-10
ETOT 10 -8.5852399596467 5.963E-12 2.984E-14 1.033E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899402E-02
Ionic phase -7.500000000E-01
Total phase -7.326210060E-01
Remapping in [-1,1] -7.326210060E-01
Polarization -1.525885649E-02 (a.u. of charge)/bohr^2
Polarization -8.730318343E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899402E-02
Ionic phase -7.500000000E-01
Total phase -7.326210060E-01
Remapping in [-1,1] -7.326210060E-01
Polarization -1.525885649E-02 (a.u. of charge)/bohr^2
Polarization -8.730318343E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.737899402E-02
Ionic phase -7.500000000E-01
Total phase -7.326210060E-01
Remapping in [-1,1] -7.326210060E-01
Polarization -1.525885649E-02 (a.u. of charge)/bohr^2
Polarization -8.730318343E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.626942747E-03 0.626942747E-03 0.626942747E-03
...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.264291147E-01 -0.264291147E-01 -0.264291147E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.358703798E-01 0.358703798E-01 0.358703798E-01
...includes PAW on-site term: 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.151213549E+01 -0.151213549E+01 -0.151213549E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62563221E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.62563221E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62563221E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 1.033E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 41, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: 5.963E-12, res2: 1.033E-12, residm: 2.984E-14, diffor: null, }
etotal : -8.58523996E+00
entropy : 0.00000000E+00
fermie : 8.20644201E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62563221E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62563221E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.62563221E-04, ]
pressure_GPa: 4.7828E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 3.99549683E-31, -3.99549683E-31, 3.99549683E-31, ]
- [ -3.99549683E-31, 3.99549683E-31, -3.99549683E-31, ]
force_length_stats: {min: 6.92040351E-31, max: 6.92040351E-31, mean: 6.92040351E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98221041
2 2.20863 3.19831777
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941483559191504
Compensation charge over fine fft grid = -0.941464316347655
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00184 12.94122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000 0.00000
0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000
0.00000 0.00000 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000 0.00000
0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24886 0.00274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000 0.00000
0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067 0.00000
0.00000 0.00000 0.00000 0.00000 0.89491 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76119 0.02611 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02611 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000 0.00000
0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995 0.00000
0.00000 0.00000 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000 0.00000
0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277 0.00000
0.00000 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.883E-15; max= 29.835E-15
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 3.4352E-30; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.9954968E-31 3.9954968E-31 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 2.0545669E-29 2.0545669E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS41_EIG
Fermi (or HOMO) energy (hartree) = 0.08206 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27294 -0.09227 -0.00669 0.03741
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 41, }
comment : Components of total free energy in Hartree
kinetic : 3.47974715002176E+00
hartree : 7.72876250783594E-01
xc : -2.69143656061075E+00
Ewald energy : -8.54432049481056E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38444222266219E+00
spherical_terms : 5.69062120510393E-02
total_energy : -8.58524073321661E+00
total_energy_eV : -2.33616281122065E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 41, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92108141213374E-01
Ewald energy : -8.54432049481056E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54954975859103E-01
spherical_terms : 8.07147202258360E-02
total_energy_dc : -8.58523995964670E+00
total_energy_dc_eV : -2.33616260072157E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62563221E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.62563221E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62563221E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7828E+00 GPa]
- sigma(1 1)= -4.78277428E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.78277428E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78277428E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 42 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 42, }
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 42, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5927421881518 -8.593E+00 4.117E-03 3.856E-01
ETOT 2 -8.5865623158397 6.180E-03 1.131E-07 5.345E-02
ETOT 3 -8.5852270819172 1.335E-03 3.630E-06 1.230E-03
ETOT 4 -8.5852311345611 -4.053E-06 2.118E-08 1.048E-04
ETOT 5 -8.5852344189780 -3.284E-06 3.075E-09 3.415E-06
ETOT 6 -8.5852345085232 -8.955E-08 6.058E-11 2.760E-07
ETOT 7 -8.5852345111356 -2.612E-09 2.783E-11 4.855E-09
ETOT 8 -8.5852345111805 -4.482E-11 6.007E-13 7.068E-10
ETOT 9 -8.5852345111941 -1.368E-11 2.199E-13 4.767E-11
ETOT 10 -8.5852345111932 9.610E-13 1.247E-14 6.413E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811432802E-02
Ionic phase -7.528490028E-01
Total phase -7.347346748E-01
Remapping in [-1,1] -7.347346748E-01
Polarization -1.530287948E-02 (a.u. of charge)/bohr^2
Polarization -8.755505993E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664721966E-02
Ionic phase -7.471509972E-01
Total phase -7.305037775E-01
Remapping in [-1,1] -7.305037775E-01
Polarization -1.521475935E-02 (a.u. of charge)/bohr^2
Polarization -8.705088273E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664721966E-02
Ionic phase -7.471509972E-01
Total phase -7.305037775E-01
Remapping in [-1,1] -7.305037775E-01
Polarization -1.521475935E-02 (a.u. of charge)/bohr^2
Polarization -8.705088273E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.600544175E-03 0.627006954E-03 0.627006954E-03
...includes PAW on-site term: -0.320001896E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.269532804E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.263527362E-01 -0.264290505E-01 -0.264290505E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.343599917E-01 0.358740533E-01 0.358740533E-01
...includes PAW on-site term: -0.183088321E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.154212551E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.150776552E+01 -0.151213182E+01 -0.151213182E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545283E-04 sigma(3 2)= -6.44052098E-06
sigma(2 2)= -1.62602909E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62602909E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 6.413E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 42, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: 9.610E-13, res2: 6.413E-12, residm: 1.247E-14, diffor: null, }
etotal : -8.58523451E+00
entropy : 0.00000000E+00
fermie : 8.25335865E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62545283E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62602909E-04, -6.44052098E-06, ]
- [ 0.00000000E+00, -6.44052098E-06, -1.62602909E-04, ]
pressure_GPa: 4.7834E+00
xred :
- [ -9.4967E-04, 9.4967E-04, 9.4967E-04, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.08302960E-03, -2.98972896E-20, 2.98972896E-20, ]
- [ 1.08302960E-03, 2.98972896E-20, -2.98972896E-20, ]
force_length_stats: {min: 1.08302960E-03, max: 1.08302960E-03, mean: 1.08302960E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98219449
2 2.20863 3.19832654
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941483911273024
Compensation charge over fine fft grid = -0.941466067149909
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000
0.00184 12.94122 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003
0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112 -0.00000 0.00000
0.00000 0.00000 0.00000 0.07809 0.00000 -0.00000 -0.01112 0.00000
0.00001 0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 -0.00000 0.00000 0.10126 0.00001 0.00000
0.00000 0.00000 -0.00000 -0.01112 0.00000 0.00001 0.10126 0.00000
0.00000 -0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004
-0.05539 1.29654 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002
0.00000 0.00000 -0.03869 0.00001 0.00000 -0.00675 0.00002 0.00000
0.00000 0.00000 0.00001 -0.03869 0.00000 0.00002 -0.00675 0.00000
-0.00002 0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 0.00002 0.00000 -0.15538 0.00007 0.00000
0.00000 0.00000 0.00002 -0.00675 0.00000 0.00007 -0.15538 0.00000
-0.00004 -0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24887 0.00274 0.00000 0.00000 0.00215 0.00000 0.00000 -0.00005
0.00274 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.89492 0.00397 0.00000 -0.01067 -0.00007 0.00000
0.00000 0.00000 0.00397 0.89492 0.00000 -0.00007 -0.01067 0.00000
0.00215 -0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 -0.00007 0.00000 0.00017 0.00000 0.00000
0.00000 0.00000 -0.00007 -0.01067 0.00000 0.00000 0.00017 0.00000
-0.00005 -0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76120 0.02611 0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00006
0.02611 0.00072 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000
0.00000 0.00000 0.94714 -0.00019 0.00000 0.04995 0.00007 0.00000
0.00000 0.00000 -0.00019 0.94714 0.00000 0.00007 0.04995 0.00000
-0.00029 -0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 0.00007 0.00000 0.00277 0.00001 0.00000
0.00000 0.00000 0.00007 0.04995 0.00000 0.00001 0.00277 0.00000
-0.00006 -0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.263E-16; max= 12.469E-15
reduced coordinates (array xred) for 2 atoms
-0.000949667616 0.000949667616 0.000949667616
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.6559E-03; max dE/dt= 5.7367E-03; dE/dt below (all hartree)
1 0.000000000000 0.005736729352 0.005736729352
2 0.000000000000 -0.005667572367 -0.005667572367
cartesian coordinates (angstrom) at end:
1 0.00529177208590 -0.00000000000000 0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 -0.00108302960293 -0.00000000000000 0.00000000000000
2 0.00108302960293 0.00000000000000 -0.00000000000000
frms,max,avg= 6.2528743E-04 1.0830296E-03 -6.568E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.05569161668068 -0.00000000000000 0.00000000000000
2 0.05569161668068 0.00000000000000 -0.00000000000000
frms,max,avg= 3.2153570E-02 5.5691617E-02 -3.377E-04 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS42_EIG
Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27299 -0.09199 -0.00696 0.03743
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 42, }
comment : Components of total free energy in Hartree
kinetic : 3.47975315356348E+00
hartree : 7.72879518902076E-01
xc : -2.69143762868485E+00
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38445658263459E+00
spherical_terms : 5.69061298762950E-02
total_energy : -8.58523620910574E+00
total_energy_eV : -2.33616158014747E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 42, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92110133830705E-01
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54958076747962E-01
spherical_terms : 8.07144995136315E-02
total_energy_dc : -8.58523451119318E+00
total_energy_dc_eV : -2.33616111812197E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545283E-04 sigma(3 2)= -6.44052098E-06
sigma(2 2)= -1.62602909E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62602909E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa]
- sigma(1 1)= -4.78224653E+00 sigma(3 2)= -1.89486637E-01
- sigma(2 2)= -4.78394193E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78394193E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 43 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 43, }
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, }
cutoff_energies: {ecut: 4.0, pawecutdg: 8.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 4.410 => boxcut(ratio)= 2.27312
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= 5.696695 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.820 => boxcut(ratio)= 2.00917
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 132.000 131.955
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 43, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.5926705902350 -8.593E+00 4.419E-03 3.852E-01
ETOT 2 -8.5865587750716 6.112E-03 1.188E-07 5.352E-02
ETOT 3 -8.5852269296450 1.332E-03 3.633E-06 1.222E-03
ETOT 4 -8.5852311717409 -4.242E-06 2.113E-08 1.043E-04
ETOT 5 -8.5852344169579 -3.245E-06 3.082E-09 3.470E-06
ETOT 6 -8.5852345083584 -9.140E-08 5.395E-11 2.790E-07
ETOT 7 -8.5852345111354 -2.777E-09 2.416E-11 4.865E-09
ETOT 8 -8.5852345111809 -4.555E-11 5.293E-13 6.761E-10
ETOT 9 -8.5852345111942 -1.330E-11 1.711E-13 4.337E-11
ETOT 10 -8.5852345111931 1.082E-12 1.048E-14 5.675E-12
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04748 0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.664714361E-02
Ionic phase -7.471509972E-01
Total phase -7.305038535E-01
Remapping in [-1,1] -7.305038535E-01
Polarization -1.521476094E-02 (a.u. of charge)/bohr^2
Polarization -8.705089180E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04748 -0.04748 0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811440473E-02
Ionic phase -7.528490028E-01
Total phase -7.347345981E-01
Remapping in [-1,1] -7.347345981E-01
Polarization -1.530287788E-02 (a.u. of charge)/bohr^2
Polarization -8.755505079E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04748 0.04748 -0.04748 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.811440473E-02
Ionic phase -7.528490028E-01
Total phase -7.347345981E-01
Remapping in [-1,1] -7.347345981E-01
Polarization -1.530287788E-02 (a.u. of charge)/bohr^2
Polarization -8.755505079E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.653472500E-03 0.627006966E-03 0.627006966E-03
...includes PAW on-site term: 0.324160022E-07 0.000000000E+00 0.000000000E+00
Ionic: -0.271588345E-01 -0.270560574E-01 -0.270560574E-01
Total: -0.265053620E-01 -0.264290505E-01 -0.264290505E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.373882732E-01 0.358740540E-01 0.358740540E-01
...includes PAW on-site term: 0.185467383E-05 0.000000000E+00 0.000000000E+00
Ionic: -0.155388624E+01 -0.154800587E+01 -0.154800587E+01
Total: -0.151649796E+01 -0.151213182E+01 -0.151213182E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545276E-04 sigma(3 2)= 6.44143831E-06
sigma(2 2)= -1.62602907E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62602907E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 5.675E-12 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 43, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: 1.082E-12, res2: 5.675E-12, residm: 1.048E-14, diffor: null, }
etotal : -8.58523451E+00
entropy : 0.00000000E+00
fermie : 8.25335714E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.62545276E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.62602907E-04, 6.44143831E-06, ]
- [ 0.00000000E+00, 6.44143831E-06, -1.62602907E-04, ]
pressure_GPa: 4.7834E+00
xred :
- [ 9.4967E-04, -9.4967E-04, -9.4967E-04, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.08309627E-03, -1.47349728E-20, 1.47349728E-20, ]
- [ -1.08309627E-03, 1.47349728E-20, -1.47349728E-20, ]
force_length_stats: {min: 1.08309627E-03, max: 1.08309627E-03, mean: 1.08309627E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.98219450
2 2.20863 3.19832654
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.941483964724832
Compensation charge over fine fft grid = -0.941466069066726
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35140 0.00184 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000
0.00184 12.94122 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003
0.00000 0.00000 0.07809 -0.00000 0.00000 -0.01112 0.00000 0.00000
0.00000 0.00000 -0.00000 0.07809 0.00000 0.00000 -0.01112 0.00000
-0.00001 -0.00001 0.00000 0.00000 0.07809 0.00000 0.00000 -0.01112
0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126 -0.00001 0.00000
0.00000 0.00000 0.00000 -0.01112 0.00000 -0.00001 0.10126 0.00000
-0.00000 0.00003 0.00000 0.00000 -0.01112 0.00000 0.00000 0.10126
Atom # 2
0.26000 -0.05539 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004
-0.05539 1.29654 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002
0.00000 0.00000 -0.03869 -0.00001 0.00000 -0.00675 -0.00002 0.00000
0.00000 0.00000 -0.00001 -0.03869 0.00000 -0.00002 -0.00675 0.00000
0.00002 -0.00000 0.00000 0.00000 -0.03869 0.00000 0.00000 -0.00675
0.00000 0.00000 -0.00675 -0.00002 0.00000 -0.15538 -0.00007 0.00000
0.00000 0.00000 -0.00002 -0.00675 0.00000 -0.00007 -0.15538 0.00000
0.00004 0.00002 0.00000 0.00000 -0.00675 0.00000 0.00000 -0.15538
Augmentation waves occupancies Rhoij:
Atom # 1
1.24887 0.00274 0.00000 0.00000 -0.00215 0.00000 0.00000 0.00005
0.00274 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89492 -0.00397 0.00000 -0.01067 0.00007 0.00000
0.00000 0.00000 -0.00397 0.89492 0.00000 0.00007 -0.01067 0.00000
-0.00215 0.00000 0.00000 0.00000 0.89489 0.00000 0.00000 -0.01067
0.00000 0.00000 -0.01067 0.00007 0.00000 0.00017 -0.00000 0.00000
0.00000 0.00000 0.00007 -0.01067 0.00000 -0.00000 0.00017 0.00000
0.00005 0.00000 0.00000 0.00000 -0.01067 0.00000 0.00000 0.00017
Atom # 2
1.76120 0.02611 0.00000 0.00000 0.00029 0.00000 0.00000 0.00006
0.02611 0.00072 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000
0.00000 0.00000 0.94714 0.00019 0.00000 0.04995 -0.00007 0.00000
0.00000 0.00000 0.00019 0.94714 0.00000 -0.00007 0.04995 0.00000
0.00029 0.00004 0.00000 0.00000 0.94714 0.00000 0.00000 0.04995
0.00000 0.00000 0.04995 -0.00007 0.00000 0.00277 -0.00001 0.00000
0.00000 0.00000 -0.00007 0.04995 0.00000 -0.00001 0.00277 0.00000
0.00006 0.00000 0.00000 0.00000 0.04995 0.00000 0.00000 0.00277
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.701E-16; max= 10.478E-15
reduced coordinates (array xred) for 2 atoms
0.000949667616 -0.000949667616 -0.000949667616
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.6562E-03; max dE/dt= 5.6677E-03; dE/dt below (all hartree)
1 0.000000000000 -0.005737266405 -0.005737266405
2 0.000000000000 0.005667737366 0.005667737366
cartesian coordinates (angstrom) at end:
1 -0.00529177208590 0.00000000000000 -0.00000000000000
2 1.39305900161317 1.39305900161317 1.39305900161317
cartesian forces (hartree/bohr) at end:
1 0.00108309627458 -0.00000000000000 0.00000000000000
2 -0.00108309627458 0.00000000000000 -0.00000000000000
frms,max,avg= 6.2532593E-04 1.0830963E-03 6.603E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.05569504507474 -0.00000000000000 0.00000000000000
2 -0.05569504507474 0.00000000000000 -0.00000000000000
frms,max,avg= 3.2155549E-02 5.5695045E-02 3.395E-04 0.000E+00 0.000E+00 e/A
length scales= 10.530000000000 10.530000000000 10.530000000000 bohr
= 5.572236006453 5.572236006453 5.572236006453 angstroms
prteigrs : about to open file t42o_DS43_EIG
Fermi (or HOMO) energy (hartree) = 0.08253 Average Vxc (hartree)= -0.33066
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.27290 -0.09255 -0.00642 0.03738
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 43, }
comment : Components of total free energy in Hartree
kinetic : 3.47975315686765E+00
hartree : 7.72879513235060E-01
xc : -2.69143762546004E+00
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
local_psp : -2.38445654533533E+00
spherical_terms : 5.69061487438725E-02
total_energy : -8.58523615207694E+00
total_energy_eV : -2.33616156462915E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 43, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.92110139947047E-01
Ewald energy : -8.54430973213864E+00
psp_core : 7.25428932010496E-01
xc_dc : -2.54958071043165E-01
spherical_terms : 8.07144999252098E-02
total_energy_dc : -8.58523451119315E+00
total_energy_dc_eV : -2.33616111812196E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.62545276E-04 sigma(3 2)= 6.44143831E-06
sigma(2 2)= -1.62602907E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.62602907E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.7834E+00 GPa]
- sigma(1 1)= -4.78224632E+00 sigma(3 2)= 1.89513626E-01
- sigma(2 2)= -4.78394187E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.78394187E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0530000000E+01 1.0530000000E+01 1.0530000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt -1
dilatmx 1.05000000E+00
ecut 4.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal11 -8.5852399596E+00
etotal12 -8.5852345112E+00
etotal13 -8.5852345112E+00
etotal21 -8.5852399596E+00
etotal22 -8.5852345112E+00
etotal23 -8.5852345112E+00
etotal31 -8.5852399596E+00
etotal32 -8.5852345112E+00
etotal33 -8.5852345112E+00
etotal41 -8.5852399596E+00
etotal42 -8.5852345112E+00
etotal43 -8.5852345112E+00
fcart11 -4.3950465122E-30 1.9977484146E-30 1.9977484146E-30
4.3950465122E-30 -1.9977484146E-30 -1.9977484146E-30
fcart12 -1.0830413007E-03 2.0348338503E-20 -2.0348338503E-20
1.0830413007E-03 -2.0348338503E-20 2.0348338503E-20
fcart13 1.0830853927E-03 8.6887774439E-21 -8.6887774439E-21
-1.0830853927E-03 -8.6887774439E-21 8.6887774439E-21
fcart21 -5.5936955609E-30 7.9909936585E-31 -7.9909936585E-31
5.5936955609E-30 -7.9909936585E-31 7.9909936585E-31
fcart22 -1.0830236067E-03 2.0348941337E-20 -2.0348941337E-20
1.0830236067E-03 -2.0348941337E-20 2.0348941337E-20
fcart23 1.0831025806E-03 -1.7720689882E-20 1.7720689882E-20
-1.0831025806E-03 1.7720689882E-20 -1.7720689882E-20
fcart31 -1.9977484146E-30 1.1986490488E-30 -3.9954968292E-31
1.9977484146E-30 -1.1986490488E-30 3.9954968292E-31
fcart32 -1.0830339297E-03 -2.0579270155E-20 2.0579270155E-20
1.0830339297E-03 2.0579270155E-20 -2.0579270155E-20
fcart33 1.0830915785E-03 6.3002059988E-20 -6.3002059988E-20
-1.0830915785E-03 -6.3002059988E-20 6.3002059988E-20
fcart41 3.9954968292E-31 -3.9954968292E-31 3.9954968292E-31
-3.9954968292E-31 3.9954968292E-31 -3.9954968292E-31
fcart42 -1.0830296029E-03 -2.9897289561E-20 2.9897289561E-20
1.0830296029E-03 2.9897289561E-20 -2.9897289561E-20
fcart43 1.0830962746E-03 -1.4734972820E-20 1.4734972820E-20
-1.0830962746E-03 1.4734972820E-20 -1.4734972820E-20
- fftalg 512
ixc 7
jdtset 11 12 13 21 22 23 31 32 33 41
42 43
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kptopt12 3
kptopt13 3
kptopt21 2
kptopt22 2
kptopt23 2
kptopt31 4
kptopt32 4
kptopt33 4
kptopt41 1
kptopt42 1
kptopt43 1
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.10600000E+01
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P mkmem12 32
P mkmem13 32
P mkmem21 16
P mkmem22 16
P mkmem23 16
P mkmem31 4
P mkmem32 12
P mkmem33 12
P mkmem41 2
P mkmem42 6
P mkmem43 6
natom 2
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nband12 4
nband13 4
nband21 4
nband22 4
nband23 4
nband31 4
nband32 4
nband33 4
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nband42 4
nband43 4
ndtset 12
ngfft 16 16 16
ngfftdg 20 20 20
nkpt11 32
nkpt12 32
nkpt13 32
nkpt21 16
nkpt22 16
nkpt23 16
nkpt31 4
nkpt32 12
nkpt33 12
nkpt41 2
nkpt42 6
nkpt43 6
nstep 10
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nsym12 4
nsym13 4
nsym21 24
nsym22 4
nsym23 4
nsym31 24
nsym32 4
nsym33 4
nsym41 24
nsym42 4
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pawecutdg 8.00000000E+00 Hartree
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
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spgroup13 44
spgroup21 216
spgroup22 44
spgroup23 44
spgroup31 216
spgroup32 44
spgroup33 44
spgroup41 216
spgroup42 44
spgroup43 44
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strten13 -1.6254538539E-04 -1.6260302486E-04 -1.6260302486E-04
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strten21 -1.6256392698E-04 -1.6256392698E-04 -1.6256392698E-04
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strten23 -1.6254551579E-04 -1.6260315897E-04 -1.6260315897E-04
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symafm22 1 1 1 1
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1 1 1 1
symafm32 1 1 1 1
symafm33 1 1 1 1
symafm41 1 1 1 1 1 1 1 1 1 1
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symafm42 1 1 1 1
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tolvrs 1.00000000E-20
typat 1 2
useylm 1
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wtk21 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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wtk32 0.12500 0.12500 0.12500 0.06250 0.12500 0.06250
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wtk33 0.12500 0.12500 0.12500 0.06250 0.12500 0.06250
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wtk41 0.75000 0.25000
wtk42 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
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xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst12 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst13 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst22 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst23 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst32 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst33 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst42 5.2917720859E-03 -8.3804551310E-20 8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xangst43 -5.2917720859E-03 8.3804551310E-20 -8.3804551310E-20
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart12 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart13 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart22 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart23 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart32 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart33 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart42 1.0000000000E-02 -1.5836765066E-19 1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xcart43 -1.0000000000E-02 1.5836765066E-19 -1.5836765066E-19
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xred11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred12 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred22 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred23 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred32 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred33 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred42 -9.4966761633E-04 9.4966761633E-04 9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred43 9.4966761633E-04 -9.4966761633E-04 -9.4966761633E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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
-
- [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= 5.0 wall= 5.1
================================================================================
Calculation completed.
.Delivered 132 WARNINGs and 45 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.0 wall= 5.1
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