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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 19h05 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbase4_3/tbase4_3.abi
- output file -> tbase4_3.abo
- root for input files -> tbase4_3i
- root for output files -> tbase4_3o
DATASET 11 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 2
mpw = 90 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 2.510 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 12 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 2
mpw = 90 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 2.510 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 13 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 2
mpw = 90 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 2.510 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 14 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 2
mpw = 90 nfft = 3375 nkpt = 2
================================================================================
P This job should need less than 2.510 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 21 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 10
mpw = 92 nfft = 3375 nkpt = 10
================================================================================
P This job should need less than 2.556 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 22 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 10
mpw = 92 nfft = 3375 nkpt = 10
================================================================================
P This job should need less than 2.556 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 23 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 10
mpw = 92 nfft = 3375 nkpt = 10
================================================================================
P This job should need less than 2.556 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 24 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 10
mpw = 92 nfft = 3375 nkpt = 10
================================================================================
P This job should need less than 2.556 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 31 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 28
mpw = 94 nfft = 3375 nkpt = 28
================================================================================
P This job should need less than 2.661 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 32 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 28
mpw = 94 nfft = 3375 nkpt = 28
================================================================================
P This job should need less than 2.661 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 33 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 28
mpw = 94 nfft = 3375 nkpt = 28
================================================================================
P This job should need less than 2.661 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 34 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 34.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 28
mpw = 94 nfft = 3375 nkpt = 28
================================================================================
P This job should need less than 2.661 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
dilatmx 1.05000000E+00
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getwfk -1
ionmov 2
ixc -1012
jdtset 11 12 13 14 21 22 23 24 31 32
33 34
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt14 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt22 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt23 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt24 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt32 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt33 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt34 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt11 2 -2 2 -2 2 2 -2 -2 2
kptrlatt12 2 -2 2 -2 2 2 -2 -2 2
kptrlatt13 2 -2 2 -2 2 2 -2 -2 2
kptrlatt14 2 -2 2 -2 2 2 -2 -2 2
kptrlatt21 4 -4 4 -4 4 4 -4 -4 4
kptrlatt22 4 -4 4 -4 4 4 -4 -4 4
kptrlatt23 4 -4 4 -4 4 4 -4 -4 4
kptrlatt24 4 -4 4 -4 4 4 -4 -4 4
kptrlatt31 6 -6 6 -6 6 6 -6 -6 6
kptrlatt32 6 -6 6 -6 6 6 -6 -6 6
kptrlatt33 6 -6 6 -6 6 6 -6 -6 6
kptrlatt34 6 -6 6 -6 6 6 -6 -6 6
kptrlen11 1.52000000E+01
kptrlen12 1.52000000E+01
kptrlen13 1.52000000E+01
kptrlen14 1.52000000E+01
kptrlen21 3.04000000E+01
kptrlen22 3.04000000E+01
kptrlen23 3.04000000E+01
kptrlen24 3.04000000E+01
kptrlen31 4.56000000E+01
kptrlen32 4.56000000E+01
kptrlen33 4.56000000E+01
kptrlen34 4.56000000E+01
P mkmem11 2
P mkmem12 2
P mkmem13 2
P mkmem14 2
P mkmem21 10
P mkmem22 10
P mkmem23 10
P mkmem24 10
P mkmem31 28
P mkmem32 28
P mkmem33 28
P mkmem34 28
natom 1
nband11 3
nband12 3
nband13 3
nband14 3
nband21 3
nband22 3
nband23 3
nband24 3
nband31 3
nband32 3
nband33 3
nband34 3
ndtset 12
ngfft 15 15 15
nkpt11 2
nkpt12 2
nkpt13 2
nkpt14 2
nkpt21 10
nkpt22 10
nkpt23 10
nkpt24 10
nkpt31 28
nkpt32 28
nkpt33 28
nkpt34 28
nstep 10
nsym 48
ntime 10
ntypat 1
occ11 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ12 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ13 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ14 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ21 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ22 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ23 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ24 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ31 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ32 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ33 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ34 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occopt 4
optcell 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-06 Hartree
tsmear11 1.00000000E-02 Hartree
tsmear12 2.00000000E-02 Hartree
tsmear13 3.00000000E-02 Hartree
tsmear14 4.00000000E-02 Hartree
tsmear21 1.00000000E-02 Hartree
tsmear22 2.00000000E-02 Hartree
tsmear23 3.00000000E-02 Hartree
tsmear24 4.00000000E-02 Hartree
tsmear31 1.00000000E-02 Hartree
tsmear32 2.00000000E-02 Hartree
tsmear33 3.00000000E-02 Hartree
tsmear34 4.00000000E-02 Hartree
typat 1
wtk11 0.75000 0.25000
wtk12 0.75000 0.25000
wtk13 0.75000 0.25000
wtk14 0.75000 0.25000
wtk21 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk22 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk23 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk24 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk31 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk32 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk33 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk34 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 14.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 24.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
chkinp: Checking input parameters for consistency, jdtset= 34.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 2, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
1.72317576E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3515037024234 -2.352E+00 1.732E-03 2.558E-01
ETOT 2 -2.3516603712951 -1.567E-04 2.687E-08 1.111E-02
ETOT 3 -2.3516654661336 -5.095E-06 1.068E-07 3.747E-05
ETOT 4 -2.3516654898808 -2.375E-08 7.790E-10 1.373E-07
ETOT 5 -2.3516654899422 -6.135E-11 1.413E-12 1.561E-09
At SCF step 5, etot is converged :
for the second time, diff in etot= 6.135E-11 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.42712971E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.42712971E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.42712971E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -6.135E-11, res2: 1.561E-09, residm: 1.413E-12, diffor: null, }
etotal : -2.35166549E+00
entropy : 0.00000000E+00
fermie : 2.60581448E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.42712971E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.42712971E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.42712971E-06, ]
pressure_GPa: 7.1409E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93505925
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.42712970548539E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.42712970548542E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.42712970548542E-06
Total energy (etotal) [Ha]= -2.35166548994219E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3516655409507 -2.352E+00 4.202E-13 6.019E-08
ETOT 2 -2.3516655409654 -1.473E-11 7.554E-17 2.640E-09
ETOT 3 -2.3516655409664 -9.766E-13 1.999E-14 9.220E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.766E-13 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82598340E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.82598340E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82598340E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8002767, 3.8002767, ]
- [ 3.8002767, 0.0000000, 3.8002767, ]
- [ 3.8002767, 3.8002767, 0.0000000, ]
lattice_lengths: [ 5.37440, 5.37440, 5.37440, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0976797E+02
convergence: {deltae: -9.766E-13, res2: 9.220E-12, residm: 1.999E-14, diffor: null, }
etotal : -2.35166554E+00
entropy : 0.00000000E+00
fermie : 2.60503390E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.82598340E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.82598340E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.82598340E-06, ]
pressure_GPa: 5.3722E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93517038
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60055338557285E+00 7.60055338557285E+00 7.60055338557285E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80027669278642E+00 3.80027669278642E+00
3.80027669278642E+00 0.00000000000000E+00 3.80027669278642E+00
3.80027669278642E+00 3.80027669278642E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09767974408601E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37440283970893E+00 5.37440283970893E+00 5.37440283970893E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.82598340227381E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.82598340227384E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.82598340227376E-06
Total energy (etotal) [Ha]= -2.35166554096640E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.10242E-08
Relative =-2.16971E-08
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3516656072399 -2.352E+00 1.637E-12 5.475E-07
ETOT 2 -2.3516656073737 -1.339E-10 2.510E-15 2.394E-08
ETOT 3 -2.3516656073834 -9.639E-12 1.813E-13 8.416E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.639E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.98817381E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.98817381E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.98817381E-10 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8011179, 3.8011179, ]
- [ 3.8011179, 0.0000000, 3.8011179, ]
- [ 3.8011179, 3.8011179, 0.0000000, ]
lattice_lengths: [ 5.37559, 5.37559, 5.37559, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0984088E+02
convergence: {deltae: -9.639E-12, res2: 8.416E-11, residm: 1.813E-13, diffor: null, }
etotal : -2.35166561E+00
entropy : 0.00000000E+00
fermie : 2.60266233E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.98817381E-10, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.98817381E-10, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.98817381E-10, ]
pressure_GPa: 8.7915E-06
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93550677
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60223577922283E+00 7.60223577922283E+00 7.60223577922283E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80111788961142E+00 3.80111788961142E+00
3.80111788961142E+00 0.00000000000000E+00 3.80111788961142E+00
3.80111788961142E+00 3.80111788961142E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09840882451367E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37559247166746E+00 5.37559247166746E+00 5.37559247166746E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.98817380859967E-10 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.98817380887072E-10 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.98817380832862E-10
Total energy (etotal) [Ha]= -2.35166560738339E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.64170E-08
Relative =-2.82425E-08
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.9882E-08 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.060E-15; max= 18.126E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.602235779223 7.602235779223 7.602235779223 bohr
= 4.022929908692 4.022929908692 4.022929908692 angstroms
prteigrs : about to open file tbase4_3o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.26027 Average Vxc (hartree)= -0.36714
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.09837 0.25745 0.42134
occupation numbers for kpt# 1
2.00000 1.33333 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.68012095514655E-01
hartree : 3.75185280130732E-03
xc : -1.11507667656317E+00
Ewald energy : -2.71392257918383E+00
psp_core : 1.56879271394034E-02
local_psp : 1.66253437235036E-01
non_local_psp : 4.25222444314722E-01
internal : -2.35007149874187E+00
'-kT*entropy' : -1.59410864151633E-03
total_energy : -2.35166560738339E+00
total_energy_eV : -6.39920755528694E+01
band_energy : 3.72533144175609E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.98817381E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.98817381E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.98817381E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.7915E-06 GPa]
- sigma(1 1)= -8.79150939E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.79150939E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.79150939E-06 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 2, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3532595976569 -2.353E+00 5.822E-12 2.716E-06
ETOT 2 -2.3532595985225 -8.656E-10 6.064E-16 1.330E-07
ETOT 3 -2.3532595985844 -6.194E-11 1.477E-12 3.421E-10
At SCF step 3, etot is converged :
for the second time, diff in etot= 6.194E-11 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.42771945E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.42771945E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.42771945E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -6.194E-11, res2: 3.421E-10, residm: 1.477E-12, diffor: null, }
etotal : -2.35325960E+00
entropy : 0.00000000E+00
fermie : 2.63400570E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.42771945E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.42771945E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.42771945E-06, ]
pressure_GPa: 7.1426E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93505931
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.42771945315365E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.42771945315370E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.42771945315365E-06
Total energy (etotal) [Ha]= -2.35325959858440E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3532596496030 -2.353E+00 3.346E-13 5.995E-08
ETOT 2 -2.3532596496176 -1.455E-11 2.661E-16 2.626E-09
ETOT 3 -2.3532596496186 -1.065E-12 1.986E-14 9.198E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.065E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82583663E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.82583663E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82583663E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8002768, 3.8002768, ]
- [ 3.8002768, 0.0000000, 3.8002768, ]
- [ 3.8002768, 3.8002768, 0.0000000, ]
lattice_lengths: [ 5.37440, 5.37440, 5.37440, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0976798E+02
convergence: {deltae: -1.065E-12, res2: 9.198E-12, residm: 1.986E-14, diffor: null, }
etotal : -2.35325965E+00
entropy : 0.00000000E+00
fermie : 2.63322590E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.82583663E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.82583663E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.82583663E-06, ]
pressure_GPa: 5.3718E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93517040
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60055352003532E+00 7.60055352003532E+00 7.60055352003532E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80027676001766E+00 3.80027676001766E+00
3.80027676001766E+00 0.00000000000000E+00 3.80027676001766E+00
3.80027676001766E+00 3.80027676001766E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09767980234364E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37440293478826E+00 5.37440293478826E+00 5.37440293478826E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.82583663465650E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.82583663465652E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.82583663465652E-06
Total energy (etotal) [Ha]= -2.35325964961863E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.10342E-08
Relative =-2.16866E-08
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3532597158817 -2.353E+00 3.393E-12 5.463E-07
ETOT 2 -2.3532597160152 -1.335E-10 2.207E-15 2.389E-08
ETOT 3 -2.3532597160248 -9.627E-12 1.809E-13 8.398E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.627E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.08177339E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.08177339E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.08177339E-09 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 12, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8011171, 3.8011171, ]
- [ 3.8011171, 0.0000000, 3.8011171, ]
- [ 3.8011171, 3.8011171, 0.0000000, ]
lattice_lengths: [ 5.37559, 5.37559, 5.37559, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0984081E+02
convergence: {deltae: -9.627E-12, res2: 8.398E-11, residm: 1.809E-13, diffor: null, }
etotal : -2.35325972E+00
entropy : 0.00000000E+00
fermie : 2.63085685E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.08177339E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.08177339E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.08177339E-09, ]
pressure_GPa: 6.1248E-05
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93550644
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60223412706615E+00 7.60223412706615E+00 7.60223412706615E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80111706353307E+00 3.80111706353307E+00
3.80111706353307E+00 0.00000000000000E+00 3.80111706353307E+00
3.80111706353307E+00 3.80111706353307E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09840810837839E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37559130341627E+00 5.37559130341627E+00 5.37559130341627E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.08177339423984E-09 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.08177339423984E-09 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.08177339423984E-09
Total energy (etotal) [Ha]= -2.35325971602485E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.64062E-08
Relative =-2.82188E-08
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.0818E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 81.659E-15; max= 18.087E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.602234127066 7.602234127066 7.602234127066 bohr
= 4.022929034408 4.022929034408 4.022929034408 angstroms
prteigrs : about to open file tbase4_3o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.26309 Average Vxc (hartree)= -0.36714
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.09837 0.25745 0.42134
occupation numbers for kpt# 1
2.00000 1.33333 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.68012449802010E-01
hartree : 3.75185539515782E-03
xc : -1.11507685044002E+00
Ewald energy : -2.71392316898748E+00
psp_core : 1.56879373675491E-02
local_psp : 1.66253754090148E-01
non_local_psp : 4.25222524030818E-01
internal : -2.35007149874182E+00
'-kT*entropy' : -3.18821728303109E-03
total_energy : -2.35325971602485E+00
total_energy_eV : -6.40354534550267E+01
band_energy : 3.72533683822937E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.08177339E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.08177339E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.08177339E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.1248E-05 GPa]
- sigma(1 1)= -6.12478775E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.12478775E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.12478775E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 1, nkpt: 2, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 3.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS12_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 13, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3548537063177 -2.355E+00 5.723E-12 2.712E-06
ETOT 2 -2.3548537071820 -8.643E-10 4.346E-15 1.328E-07
ETOT 3 -2.3548537072439 -6.190E-11 1.474E-12 3.416E-10
At SCF step 3, etot is converged :
for the second time, diff in etot= 6.190E-11 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.42772127E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.42772127E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.42772127E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 13, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -6.190E-11, res2: 3.416E-10, residm: 1.474E-12, diffor: null, }
etotal : -2.35485371E+00
entropy : 0.00000000E+00
fermie : 2.66219789E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.42772127E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.42772127E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.42772127E-06, ]
pressure_GPa: 7.1426E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93505931
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.42772127331841E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.42772127331844E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.42772127331833E-06
Total energy (etotal) [Ha]= -2.35485370724391E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 13, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3548537582627 -2.355E+00 3.662E-13 5.995E-08
ETOT 2 -2.3548537582772 -1.455E-11 2.311E-16 2.626E-09
ETOT 3 -2.3548537582783 -1.053E-12 1.986E-14 9.198E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.053E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82583604E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.82583604E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82583604E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 13, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8002768, 3.8002768, ]
- [ 3.8002768, 0.0000000, 3.8002768, ]
- [ 3.8002768, 3.8002768, 0.0000000, ]
lattice_lengths: [ 5.37440, 5.37440, 5.37440, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0976798E+02
convergence: {deltae: -1.053E-12, res2: 9.198E-12, residm: 1.986E-14, diffor: null, }
etotal : -2.35485376E+00
entropy : 0.00000000E+00
fermie : 2.66141809E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.82583604E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.82583604E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.82583604E-06, ]
pressure_GPa: 5.3718E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93517040
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60055352045032E+00 7.60055352045032E+00 7.60055352045032E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80027676022516E+00 3.80027676022516E+00
3.80027676022516E+00 0.00000000000000E+00 3.80027676022516E+00
3.80027676022516E+00 3.80027676022516E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09767980252344E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37440293508170E+00 5.37440293508170E+00 5.37440293508170E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.82583603993905E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.82583603993908E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.82583603993905E-06
Total energy (etotal) [Ha]= -2.35485375827826E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.10343E-08
Relative =-2.16720E-08
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 13, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3548538245417 -2.355E+00 2.714E-12 5.463E-07
ETOT 2 -2.3548538246752 -1.335E-10 2.452E-15 2.389E-08
ETOT 3 -2.3548538246848 -9.564E-12 1.809E-13 8.398E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.564E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.08769342E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.08769342E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.08769342E-09 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 13, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8011171, 3.8011171, ]
- [ 3.8011171, 0.0000000, 3.8011171, ]
- [ 3.8011171, 3.8011171, 0.0000000, ]
lattice_lengths: [ 5.37559, 5.37559, 5.37559, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0984081E+02
convergence: {deltae: -9.564E-12, res2: 8.398E-11, residm: 1.809E-13, diffor: null, }
etotal : -2.35485382E+00
entropy : 0.00000000E+00
fermie : 2.65904905E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.08769342E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.08769342E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.08769342E-09, ]
pressure_GPa: 6.1422E-05
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93550644
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60223412144711E+00 7.60223412144711E+00 7.60223412144711E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80111706072355E+00 3.80111706072355E+00
3.80111706072355E+00 0.00000000000000E+00 3.80111706072355E+00
3.80111706072355E+00 3.80111706072355E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09840810594279E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37559129944301E+00 5.37559129944301E+00 5.37559129944301E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.08769341956050E-09 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.08769341958760E-09 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.08769341956050E-09
Total energy (etotal) [Ha]= -2.35485382468479E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.64065E-08
Relative =-2.81999E-08
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.0877E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 81.728E-15; max= 18.087E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.602234121447 7.602234121447 7.602234121447 bohr
= 4.022929031435 4.022929031435 4.022929031435 angstroms
prteigrs : about to open file tbase4_3o_DS13_EIG
Fermi (or HOMO) energy (hartree) = 0.26590 Average Vxc (hartree)= -0.36714
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.09837 0.25745 0.42134
occupation numbers for kpt# 1
2.00000 1.33333 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 13, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.68012450987775E-01
hartree : 3.75185540386368E-03
xc : -1.11507685101528E+00
Ewald energy : -2.71392317099342E+00
psp_core : 1.56879374023353E-02
local_psp : 1.66253755165429E-01
non_local_psp : 4.25222524296108E-01
internal : -2.35007149875318E+00
'-kT*entropy' : -4.78232593160474E-03
total_energy : -2.35485382468479E+00
total_energy_eV : -6.40788313576870E+01
band_energy : 3.72533685651217E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.08769342E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.08769342E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.08769342E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.1422E-05 GPa]
- sigma(1 1)= -6.14220507E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.14220507E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.14220507E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 14 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 14, }
dimensions: {natom: 1, nkpt: 2, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 90, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS13_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 14, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3564478254426 -2.356E+00 5.830E-12 2.712E-06
ETOT 2 -2.3564478263069 -8.643E-10 5.384E-16 1.328E-07
ETOT 3 -2.3564478263687 -6.187E-11 1.474E-12 3.416E-10
At SCF step 3, etot is converged :
for the second time, diff in etot= 6.187E-11 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.42943142E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.42943142E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.42943142E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 14, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -6.187E-11, res2: 3.416E-10, residm: 1.474E-12, diffor: null, }
etotal : -2.35644783E+00
entropy : 0.00000000E+00
fermie : 2.69038947E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.42943142E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.42943142E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.42943142E-06, ]
pressure_GPa: 7.1476E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93505934
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.42943142238924E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.42943142238927E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.42943142238916E-06
Total energy (etotal) [Ha]= -2.35644782636874E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 14, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3564478774593 -2.356E+00 2.875E-13 6.004E-08
ETOT 2 -2.3564478774739 -1.460E-11 2.687E-16 2.629E-09
ETOT 3 -2.3564478774749 -1.050E-12 1.989E-14 9.211E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.050E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.82712719E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.82712719E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82712719E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 14, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8002770, 3.8002770, ]
- [ 3.8002770, 0.0000000, 3.8002770, ]
- [ 3.8002770, 3.8002770, 0.0000000, ]
lattice_lengths: [ 5.37440, 5.37440, 5.37440, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0976800E+02
convergence: {deltae: -1.050E-12, res2: 9.211E-12, residm: 1.989E-14, diffor: null, }
etotal : -2.35644788E+00
entropy : 0.00000000E+00
fermie : 2.68960911E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.82712719E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.82712719E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.82712719E-06, ]
pressure_GPa: 5.3756E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93517052
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60055391036430E+00 7.60055391036430E+00 7.60055391036430E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80027695518215E+00 3.80027695518215E+00
3.80027695518215E+00 0.00000000000000E+00 3.80027695518215E+00
3.80027695518215E+00 3.80027695518215E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09767997145879E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37440321079253E+00 5.37440321079253E+00 5.37440321079253E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.82712718746312E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.82712718746304E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.82712718746304E-06
Total energy (etotal) [Ha]= -2.35644787747492E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.11062E-08
Relative =-2.16878E-08
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 14, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3564479438328 -2.356E+00 3.407E-12 5.471E-07
ETOT 2 -2.3564479439664 -1.336E-10 2.032E-15 2.392E-08
ETOT 3 -2.3564479439760 -9.676E-12 1.811E-13 8.410E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 9.676E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.10276955E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.10276955E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.10276955E-09 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 14, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8011179, 3.8011179, ]
- [ 3.8011179, 0.0000000, 3.8011179, ]
- [ 3.8011179, 3.8011179, 0.0000000, ]
lattice_lengths: [ 5.37559, 5.37559, 5.37559, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0984088E+02
convergence: {deltae: -9.676E-12, res2: 8.410E-11, residm: 1.811E-13, diffor: null, }
etotal : -2.35644794E+00
entropy : 0.00000000E+00
fermie : 2.68723837E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.10276955E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.10276955E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.10276955E-09, ]
pressure_GPa: 6.1866E-05
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93550680
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60223571477264E+00 7.60223571477264E+00 7.60223571477264E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80111785738632E+00 3.80111785738632E+00
3.80111785738632E+00 0.00000000000000E+00 3.80111785738632E+00
3.80111785738632E+00 3.80111785738632E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09840879657742E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37559242609429E+00 5.37559242609429E+00 5.37559242609429E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.10276955128264E-09 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.10276955128264E-09 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.10276955136396E-09
Total energy (etotal) [Ha]= -2.35644794397603E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.65011E-08
Relative =-2.82209E-08
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.1028E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 81.743E-15; max= 18.113E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.602235714773 7.602235714773 7.602235714773 bohr
= 4.022929874587 4.022929874587 4.022929874587 angstroms
prteigrs : about to open file tbase4_3o_DS14_EIG
Fermi (or HOMO) energy (hartree) = 0.26872 Average Vxc (hartree)= -0.36714
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.09837 0.25745 0.42134
occupation numbers for kpt# 1
2.00000 1.33333 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 14, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.68012435875100E-01
hartree : 3.75185171627586E-03
xc : -1.11507668497712E+00
Ewald energy : -2.71392260219191E+00
psp_core : 1.56879275384005E-02
local_psp : 1.66253422534804E-01
non_local_psp : 4.25222445210668E-01
internal : -2.35007120429378E+00
'-kT*entropy' : -6.37673968224229E-03
total_energy : -2.35644794397603E+00
total_energy_eV : -6.41222095496395E+01
band_energy : 3.72533459620766E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.10276955E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.10276955E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.10276955E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.1866E-05 GPa]
- sigma(1 1)= -6.18656057E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.18656057E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.18656057E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 10, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 14.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS14_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3567926034953 -2.357E+00 5.696E-01 2.322E-04
ETOT 2 -2.3567926735839 -7.009E-08 1.146E-07 8.838E-06
ETOT 3 -2.3567926773909 -3.807E-09 4.434E-09 4.287E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.807E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.09517297E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.09517297E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.09517297E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -3.807E-09, res2: 4.287E-08, residm: 4.434E-09, diffor: null, }
etotal : -2.35679268E+00
entropy : 0.00000000E+00
fermie : 2.91822887E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.09517297E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.09517297E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.09517297E-05, ]
pressure_GPa: -1.2048E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93036975
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.09517296599116E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.09517296599116E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.09517296599115E-05
Total energy (etotal) [Ha]= -2.35679267739094E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3568072812211 -2.357E+00 6.012E-10 1.785E-05
ETOT 2 -2.3568072857890 -4.568E-09 6.289E-13 7.675E-07
ETOT 3 -2.3568072861065 -3.175E-10 1.379E-11 2.725E-09
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.175E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.14091508E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.14091508E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.14091508E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7953315, 3.7953315, ]
- [ 3.7953315, 0.0000000, 3.7953315, ]
- [ 3.7953315, 3.7953315, 0.0000000, ]
lattice_lengths: [ 5.36741, 5.36741, 5.36741, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0934002E+02
convergence: {deltae: -3.175E-10, res2: 2.725E-09, residm: 1.379E-11, diffor: null, }
etotal : -2.35680729E+00
entropy : 0.00000000E+00
fermie : 2.93214568E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.14091508E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.14091508E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.14091508E-05, ]
pressure_GPa: -9.2409E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92848373
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.59066300563754E+00 7.59066300563754E+00 7.59066300563754E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79533150281877E+00 3.79533150281877E+00
3.79533150281877E+00 0.00000000000000E+00 3.79533150281877E+00
3.79533150281877E+00 3.79533150281877E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09340018123663E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36740928498817E+00 5.36740928498817E+00 5.36740928498817E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.14091507506359E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.14091507506359E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.14091507506359E-05
Total energy (etotal) [Ha]= -2.35680728610652E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.46087E-05
Relative =-6.19854E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3568282138804 -2.357E+00 6.011E-09 1.866E-04
ETOT 2 -2.3568282605883 -4.671E-08 2.542E-12 7.963E-06
ETOT 3 -2.3568282638088 -3.220E-09 1.386E-10 2.810E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.220E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09643247E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.09643247E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.09643247E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7802051, 3.7802051, ]
- [ 3.7802051, 0.0000000, 3.7802051, ]
- [ 3.7802051, 3.7802051, 0.0000000, ]
lattice_lengths: [ 5.34602, 5.34602, 5.34602, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0803789E+02
convergence: {deltae: -3.220E-09, res2: 2.810E-08, residm: 1.386E-10, diffor: null, }
etotal : -2.35682826E+00
entropy : 0.00000000E+00
fermie : 2.97758813E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.09643247E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.09643247E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.09643247E-07, ]
pressure_GPa: -6.1679E-03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92240406
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.56041021447476E+00 7.56041021447476E+00 7.56041021447476E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.78020510723738E+00 3.78020510723738E+00
3.78020510723738E+00 0.00000000000000E+00 3.78020510723738E+00
3.78020510723738E+00 3.78020510723738E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.08037888879645E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34601733120714E+00 5.34601733120714E+00 5.34601733120714E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.09643246569085E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.09643246569031E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.09643246569004E-07
Total energy (etotal) [Ha]= -2.35682826380875E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.09777E-05
Relative =-8.90086E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.0964E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.644E-12; max= 13.857E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.560410214475 7.560410214475 7.560410214475 bohr
= 4.000796773091 4.000796773091 4.000796773091 angstroms
prteigrs : about to open file tbase4_3o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.29776 Average Vxc (hartree)= -0.36916
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.06746 0.49135 0.62367
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.70608408374127E-01
hartree : 4.16476399828244E-03
xc : -1.11942858234901E+00
Ewald energy : -2.72893649262727E+00
psp_core : 1.59497355853042E-02
local_psp : 1.77625774103190E-01
non_local_psp : 4.23742164111949E-01
internal : -2.35627422880342E+00
'-kT*entropy' : -5.54035005330514E-04
total_energy : -2.35682826380875E+00
total_energy_eV : -6.41325585785973E+01
band_energy : 3.80198462560225E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09643247E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.09643247E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.09643247E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.1679E-03 GPa]
- sigma(1 1)= 6.16791622E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.16791622E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.16791622E-03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 10, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3573775902248 -2.357E+00 1.033E-08 8.629E-04
ETOT 2 -2.3573778634097 -2.732E-07 2.651E-11 4.218E-05
ETOT 3 -2.3573778830406 -1.963E-08 1.201E-09 1.126E-07
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.963E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.05317570E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.05317570E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.05317570E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.963E-08, res2: 1.126E-07, residm: 1.201E-09, diffor: null, }
etotal : -2.35737788E+00
entropy : 0.00000000E+00
fermie : 2.90874215E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.05317570E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.05317570E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.05317570E-05, ]
pressure_GPa: -1.1925E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93046598
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.05317570012081E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.05317570012080E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.05317570012080E-05
Total energy (etotal) [Ha]= -2.35737788304055E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3573922187401 -2.357E+00 5.812E-10 1.809E-05
ETOT 2 -2.3573922233120 -4.572E-09 2.836E-13 7.818E-07
ETOT 3 -2.3573922236341 -3.221E-10 1.446E-11 2.779E-09
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.221E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11507035E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11507035E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.11507035E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7953794, 3.7953794, ]
- [ 3.7953794, 0.0000000, 3.7953794, ]
- [ 3.7953794, 3.7953794, 0.0000000, ]
lattice_lengths: [ 5.36748, 5.36748, 5.36748, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0934416E+02
convergence: {deltae: -3.221E-10, res2: 2.779E-09, residm: 1.446E-11, diffor: null, }
etotal : -2.35739222E+00
entropy : 0.00000000E+00
fermie : 2.92263412E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11507035E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.11507035E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.11507035E-05, ]
pressure_GPa: -9.1649E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92857562
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.59075875940372E+00 7.59075875940372E+00 7.59075875940372E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79537937970186E+00 3.79537937970186E+00
3.79537937970186E+00 0.00000000000000E+00 3.79537937970186E+00
3.79537937970186E+00 3.79537937970186E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09344156043076E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36747699312556E+00 5.36747699312556E+00 5.36747699312556E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.11507034837157E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.11507034837157E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.11507034837157E-05
Total energy (etotal) [Ha]= -2.35739222363410E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.43406E-05
Relative =-6.08326E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3574127854749 -2.357E+00 6.003E-09 1.887E-04
ETOT 2 -2.3574128322059 -4.673E-08 1.923E-12 8.084E-06
ETOT 3 -2.3574128354652 -3.259E-09 1.437E-10 2.861E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.259E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.07861976E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.07861976E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.07861976E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7802748, 3.7802748, ]
- [ 3.7802748, 0.0000000, 3.7802748, ]
- [ 3.7802748, 3.7802748, 0.0000000, ]
lattice_lengths: [ 5.34612, 5.34612, 5.34612, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0804386E+02
convergence: {deltae: -3.259E-09, res2: 2.861E-08, residm: 1.437E-10, diffor: null, }
etotal : -2.35741284E+00
entropy : 0.00000000E+00
fermie : 2.96845047E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.07861976E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.07861976E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.07861976E-08, ]
pressure_GPa: 9.0576E-04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92247099
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.56054960291512E+00 7.56054960291512E+00 7.56054960291512E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.78027480145756E+00 3.78027480145756E+00
3.78027480145756E+00 0.00000000000000E+00 3.78027480145756E+00
3.78027480145756E+00 3.78027480145756E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.08043864551618E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34611589371854E+00 5.34611589371854E+00 5.34611589371854E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.07861975764267E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.07861975763996E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -3.07861975764538E-08
Total energy (etotal) [Ha]= -2.35741283546517E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.06118E-05
Relative =-8.74345E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 3.0786E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 41.446E-12; max= 14.373E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.560549602915 7.560549602915 7.560549602915 bohr
= 4.000870534277 4.000870534277 4.000870534277 angstroms
prteigrs : about to open file tbase4_3o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.29685 Average Vxc (hartree)= -0.36917
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.06748 0.49131 0.62362
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 22, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.70211217696598E-01
hartree : 4.10251576255324E-03
xc : -1.11937135379246E+00
Ewald energy : -2.72888618117883E+00
psp_core : 1.59488534399986E-02
local_psp : 1.77646836373962E-01
non_local_psp : 4.23912316732962E-01
internal : -2.35643579496521E+00
'-kT*entropy' : -9.77040499961616E-04
total_energy : -2.35741283546517E+00
total_energy_eV : -6.41484655823339E+01
band_energy : 3.79947173172917E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.07861976E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.07861976E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.07861976E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.0576E-04 GPa]
- sigma(1 1)= -9.05761051E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.05761051E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.05761051E-04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 1, nkpt: 10, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 3.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS22_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 23, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3576346208880 -2.358E+00 1.016E-08 8.586E-04
ETOT 2 -2.3576348933859 -2.725E-07 2.643E-11 4.191E-05
ETOT 3 -2.3576349129454 -1.956E-08 1.194E-09 1.117E-07
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.956E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.45370999E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.45370999E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.45370999E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 23, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.956E-08, res2: 1.117E-07, residm: 1.194E-09, diffor: null, }
etotal : -2.35763491E+00
entropy : 0.00000000E+00
fermie : 2.88055570E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.45370999E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.45370999E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.45370999E-05, ]
pressure_GPa: -1.3103E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93040268
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.45370998761657E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.45370998761657E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.45370998761657E-05
Total energy (etotal) [Ha]= -2.35763491294544E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 23, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3576522280036 -2.358E+00 6.978E-10 2.199E-05
ETOT 2 -2.3576522335277 -5.524E-09 2.251E-13 9.516E-07
ETOT 3 -2.3576522339186 -3.908E-10 1.775E-11 3.372E-09
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.908E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.42766987E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.42766987E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.42766987E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 23, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7949228, 3.7949228, ]
- [ 3.7949228, 0.0000000, 3.7949228, ]
- [ 3.7949228, 3.7949228, 0.0000000, ]
lattice_lengths: [ 5.36683, 5.36683, 5.36683, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0930470E+02
convergence: {deltae: -3.908E-10, res2: 3.372E-09, residm: 1.775E-11, diffor: null, }
etotal : -2.35765223E+00
entropy : 0.00000000E+00
fermie : 2.89576335E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.42766987E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.42766987E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.42766987E-05, ]
pressure_GPa: -1.0085E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92832097
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58984554122823E+00 7.58984554122823E+00 7.58984554122823E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79492277061412E+00 3.79492277061412E+00
3.79492277061412E+00 0.00000000000000E+00 3.79492277061412E+00
3.79492277061412E+00 3.79492277061412E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09304696328531E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36683125036097E+00 5.36683125036097E+00 5.36683125036097E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.42766987397453E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.42766987397453E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.42766987397453E-05
Total energy (etotal) [Ha]= -2.35765223391858E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.73210E-05
Relative =-7.34673E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 23, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3576771266725 -2.358E+00 7.320E-09 2.314E-04
ETOT 2 -2.3576771834639 -5.679E-08 3.060E-12 9.920E-06
ETOT 3 -2.3576771874432 -3.979E-09 1.777E-10 3.498E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.979E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.55308518E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.55308518E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.55308518E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 23, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7782522, 3.7782522, ]
- [ 3.7782522, 0.0000000, 3.7782522, ]
- [ 3.7782522, 3.7782522, 0.0000000, ]
lattice_lengths: [ 5.34326, 5.34326, 5.34326, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0787053E+02
convergence: {deltae: -3.979E-09, res2: 3.498E-08, residm: 1.777E-10, diffor: null, }
etotal : -2.35767719E+00
entropy : 0.00000000E+00
fermie : 2.94620123E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.55308518E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.55308518E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.55308518E-07, ]
pressure_GPa: 4.5693E-03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92157081
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.55650441470823E+00 7.55650441470823E+00 7.55650441470823E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77825220735411E+00 3.77825220735411E+00
3.77825220735411E+00 0.00000000000000E+00 3.77825220735411E+00
3.77825220735411E+00 3.77825220735411E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07870534309064E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34325551370627E+00 5.34325551370627E+00 5.34325551370627E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.55308518396026E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.55308518395999E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.55308518396026E-07
Total energy (etotal) [Ha]= -2.35767718744323E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.49535E-05
Relative =-1.05840E-05
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.5531E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.968E-12; max= 17.771E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.556504414708 7.556504414708 7.556504414708 bohr
= 3.998729912873 3.998729912873 3.998729912873 angstroms
prteigrs : about to open file tbase4_3o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.29462 Average Vxc (hartree)= -0.36937
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.06723 0.49209 0.62460
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 23, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.70085438148310E-01
hartree : 4.08977255728251E-03
xc : -1.11978239855110E+00
Ewald energy : -2.73034702306977E+00
psp_core : 1.59744806296007E-02
local_psp : 1.78523473597593E-01
non_local_psp : 4.24194520987391E-01
internal : -2.35726173570069E+00
'-kT*entropy' : -4.15451742538535E-04
total_energy : -2.35767718744323E+00
total_energy_eV : -6.41556589654828E+01
band_energy : 3.80441908884388E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.55308518E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.55308518E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.55308518E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.5693E-03 GPa]
- sigma(1 1)= -4.56933360E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.56933360E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.56933360E-03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 1, nkpt: 10, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 23.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS23_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 24, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3578212274627 -2.358E+00 1.231E-08 1.044E-03
ETOT 2 -2.3578215596562 -3.322E-07 3.250E-11 5.091E-05
ETOT 3 -2.3578215834715 -2.382E-08 1.450E-09 1.354E-07
At SCF step 3, etot is converged :
for the second time, diff in etot= 2.382E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.15235329E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.15235329E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.15235329E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 24, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -2.382E-08, res2: 1.354E-07, residm: 1.450E-09, diffor: null, }
etotal : -2.35782158E+00
entropy : 0.00000000E+00
fermie : 2.87562393E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.15235329E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.15235329E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.15235329E-05, ]
pressure_GPa: -1.2217E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93052862
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.15235329276275E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.15235329276274E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.15235329276274E-05
Total energy (etotal) [Ha]= -2.35782158347152E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 24, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3578366423806 -2.358E+00 6.087E-10 1.925E-05
ETOT 2 -2.3578366472014 -4.821E-09 1.576E-13 8.345E-07
ETOT 3 -2.3578366475439 -3.425E-10 1.569E-11 2.954E-09
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.425E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.19760217E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.19760217E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.19760217E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 24, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7952663, 3.7952663, ]
- [ 3.7952663, 0.0000000, 3.7952663, ]
- [ 3.7952663, 3.7952663, 0.0000000, ]
lattice_lengths: [ 5.36732, 5.36732, 5.36732, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0933438E+02
convergence: {deltae: -3.425E-10, res2: 2.954E-09, residm: 1.569E-11, diffor: null, }
etotal : -2.35783665E+00
entropy : 0.00000000E+00
fermie : 2.88962878E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.19760217E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.19760217E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.19760217E-05, ]
pressure_GPa: -9.4077E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92858204
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.59053263449250E+00 7.59053263449250E+00 7.59053263449250E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79526631724625E+00 3.79526631724625E+00
3.79526631724625E+00 0.00000000000000E+00 3.79526631724625E+00
3.79526631724625E+00 3.79526631724625E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09334384410828E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36731709866744E+00 5.36731709866744E+00 5.36731709866744E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.19760217045289E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.19760217045289E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.19760217045289E-05
Total energy (etotal) [Ha]= -2.35783664754389E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.50641E-05
Relative =-6.38896E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 24, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3578584233619 -2.358E+00 6.411E-09 2.039E-04
ETOT 2 -2.3578584733084 -4.995E-08 2.251E-12 8.758E-06
ETOT 3 -2.3578584768245 -3.516E-09 1.582E-10 3.087E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.516E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.54501905E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.54501905E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.54501905E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 24, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7796667, 3.7796667, ]
- [ 3.7796667, 0.0000000, 3.7796667, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
lattice_lengths: [ 5.34526, 5.34526, 5.34526, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0799173E+02
convergence: {deltae: -3.516E-09, res2: 3.087E-08, residm: 1.582E-10, diffor: null, }
etotal : -2.35785848E+00
entropy : 0.00000000E+00
fermie : 2.93622147E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.54501905E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -6.54501905E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -6.54501905E-08, ]
pressure_GPa: 1.9256E-03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92224738
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.55933338856910E+00 7.55933338856910E+00 7.55933338856910E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77966669428455E+00 3.77966669428455E+00
3.77966669428455E+00 0.00000000000000E+00 3.77966669428455E+00
3.77966669428455E+00 3.77966669428455E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07991732087201E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34525590030709E+00 5.34525590030709E+00 5.34525590030709E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-6.54501904753324E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -6.54501904752511E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -6.54501904752782E-08
Total energy (etotal) [Ha]= -2.35785847682446E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.18293E-05
Relative =-9.25814E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 6.5450E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.332E-12; max= 15.820E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388569 7.559333388569 7.559333388569 bohr
= 4.000226941364 4.000226941364 4.000226941364 angstroms
prteigrs : about to open file tbase4_3o_DS24_EIG
Fermi (or HOMO) energy (hartree) = 0.29362 Average Vxc (hartree)= -0.36923
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.06741 0.49153 0.62391
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 24, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.69846028588398E-01
hartree : 4.06067320060232E-03
xc : -1.11947069063307E+00
Ewald energy : -2.72932522922071E+00
psp_core : 1.59565526686191E-02
local_psp : 1.77920286288633E-01
non_local_psp : 4.24136117022337E-01
internal : -2.35687626208519E+00
'-kT*entropy' : -9.82214739272976E-04
total_energy : -2.35785847682446E+00
total_energy_eV : -6.41605921004253E+01
band_energy : 3.79877449274029E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.54501905E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.54501905E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.54501905E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.9256E-03 GPa]
- sigma(1 1)= -1.92561076E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.92561076E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.92561076E-03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 1, nkpt: 28, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 24.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS24_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581455628763 -2.358E+00 1.505E-03 4.369E-04
ETOT 2 -2.3581457592292 -1.964E-07 4.010E-07 2.184E-05
ETOT 3 -2.3581457716959 -1.247E-08 6.001E-08 3.401E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.247E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.59204431E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.59204431E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.59204431E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -1.247E-08, res2: 3.401E-08, residm: 6.001E-08, diffor: null, }
etotal : -2.35814577E+00
entropy : 0.00000000E+00
fermie : 2.82286622E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.59204431E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.59204431E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.59204431E-05, ]
pressure_GPa: -1.6452E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92998653
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
5.59204431429620E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 5.59204431429620E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 5.59204431429620E-05
Total energy (etotal) [Ha]= -2.35814577169586E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581729691345 -2.358E+00 2.501E-08 3.498E-05
ETOT 2 -2.3581729777672 -8.633E-09 6.441E-11 1.525E-06
ETOT 3 -2.3581729783887 -6.215E-10 5.184E-11 5.340E-09
At SCF step 3, etot is converged :
for the second time, diff in etot= 6.215E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.26425331E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.26425331E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.26425331E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7936251, 3.7936251, ]
- [ 3.7936251, 0.0000000, 3.7936251, ]
- [ 3.7936251, 3.7936251, 0.0000000, ]
lattice_lengths: [ 5.36500, 5.36500, 5.36500, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0919260E+02
convergence: {deltae: -6.215E-10, res2: 5.340E-09, residm: 5.184E-11, diffor: null, }
etotal : -2.35817298E+00
entropy : 0.00000000E+00
fermie : 2.84159263E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.26425331E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.26425331E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.26425331E-05, ]
pressure_GPa: -1.2546E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92736385
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58725013896340E+00 7.58725013896340E+00 7.58725013896340E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79362506948170E+00 3.79362506948170E+00
3.79362506948170E+00 0.00000000000000E+00 3.79362506948170E+00
3.79362506948170E+00 3.79362506948170E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09192602087795E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36499602381960E+00 5.36499602381960E+00 5.36499602381960E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.26425331481554E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.26425331481555E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.26425331481555E-05
Total energy (etotal) [Ha]= -2.35817297838868E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.72067E-05
Relative =-1.15373E-05
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3582090799665 -2.358E+00 1.927E-03 3.403E-04
ETOT 2 -2.3582091614137 -8.145E-08 8.653E-10 1.468E-05
ETOT 3 -2.3582091672273 -5.814E-09 4.923E-10 5.111E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.814E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.28082201E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.28082201E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.28082201E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7735781, 3.7735781, ]
- [ 3.7735781, 0.0000000, 3.7735781, ]
- [ 3.7735781, 3.7735781, 0.0000000, ]
lattice_lengths: [ 5.33665, 5.33665, 5.33665, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0747068E+02
convergence: {deltae: -5.814E-09, res2: 5.111E-08, residm: 4.923E-10, diffor: null, }
etotal : -2.35820917E+00
entropy : 0.00000000E+00
fermie : 2.90105483E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.28082201E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.28082201E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.28082201E-06, ]
pressure_GPa: 3.7683E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91920490
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.54715614771258E+00 7.54715614771258E+00 7.54715614771258E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77357807385629E+00 3.77357807385629E+00
3.77357807385629E+00 0.00000000000000E+00 3.77357807385629E+00
3.77357807385629E+00 3.77357807385629E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07470684522185E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.33664529072130E+00 5.33664529072130E+00 5.33664529072130E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.28082200979158E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.28082200979141E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.28082200979149E-06
Total energy (etotal) [Ha]= -2.35820916722729E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.61888E-05
Relative =-1.53460E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 31, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3582092000363 -2.358E+00 2.307E-09 3.161E-07
ETOT 2 -2.3582092001136 -7.730E-11 2.170E-13 1.381E-08
ETOT 3 -2.3582092001191 -5.506E-12 4.897E-13 4.554E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.506E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.45307547E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.45307547E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.45307547E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 31, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7741537, 3.7741537, ]
- [ 3.7741537, 0.0000000, 3.7741537, ]
- [ 3.7741537, 3.7741537, 0.0000000, ]
lattice_lengths: [ 5.33746, 5.33746, 5.33746, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0751987E+02
convergence: {deltae: -5.506E-12, res2: 4.554E-11, residm: 4.897E-13, diffor: null, }
etotal : -2.35820920E+00
entropy : 0.00000000E+00
fermie : 2.89934352E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.45307547E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.45307547E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.45307547E-08, ]
pressure_GPa: 4.2751E-04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91944393
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.54830739632651E+00 7.54830739632651E+00 7.54830739632651E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77415369816325E+00 3.77415369816325E+00
3.77415369816325E+00 0.00000000000000E+00 3.77415369816325E+00
3.77415369816325E+00 3.77415369816325E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07519872990651E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.33745934642305E+00 5.33745934642305E+00 5.33745934642305E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.45307547438423E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.45307547438694E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.45307547439507E-08
Total energy (etotal) [Ha]= -2.35820920011913E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.28918E-08
Relative =-1.39478E-08
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 1.4531E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 87.111E-15; max= 48.974E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.548307396327 7.548307396327 7.548307396327 bohr
= 3.994392237567 3.994392237567 3.994392237567 angstroms
prteigrs : about to open file tbase4_3o_DS31_EIG
Fermi (or HOMO) energy (hartree) = 0.28993 Average Vxc (hartree)= -0.36979
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.09900 0.59009 0.67177
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 31, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.70489439045260E-01
hartree : 4.02781008485183E-03
xc : -1.12057096695141E+00
Ewald energy : -2.73331201953341E+00
psp_core : 1.60265792071262E-02
local_psp : 1.80577876674456E-01
non_local_psp : 4.24502054390922E-01
internal : -2.35825922708220E+00
'-kT*entropy' : 5.00269630706232E-05
total_energy : -2.35820920011913E+00
total_energy_eV : -6.41701357666253E+01
band_energy : 3.82094534513013E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.45307547E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.45307547E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.45307547E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.2751E-04 GPa]
- sigma(1 1)= -4.27509492E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.27509492E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.27509492E-04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 1, nkpt: 28, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 32, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581162911358 -2.358E+00 2.663E-07 1.524E-03
ETOT 2 -2.3581167897798 -4.986E-07 1.303E-10 7.378E-05
ETOT 3 -2.3581168251550 -3.538E-08 3.855E-09 1.901E-07
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.538E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.56052325E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.56052325E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.56052325E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -3.538E-08, res2: 1.901E-07, residm: 3.855E-09, diffor: null, }
etotal : -2.35811683E+00
entropy : 0.00000000E+00
fermie : 2.83348266E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.56052325E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.56052325E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.56052325E-05, ]
pressure_GPa: -1.6360E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92995954
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
5.56052324840647E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 5.56052324840647E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 5.56052324840647E-05
Total energy (etotal) [Ha]= -2.35811682515499E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 32, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581437612361 -2.358E+00 1.975E-08 3.549E-05
ETOT 2 -2.3581437699842 -8.748E-09 3.710E-11 1.550E-06
ETOT 3 -2.3581437706181 -6.338E-10 5.397E-11 5.406E-09
At SCF step 3, etot is converged :
for the second time, diff in etot= 6.338E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.25227294E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.25227294E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.25227294E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7936610, 3.7936610, ]
- [ 3.7936610, 0.0000000, 3.7936610, ]
- [ 3.7936610, 3.7936610, 0.0000000, ]
lattice_lengths: [ 5.36505, 5.36505, 5.36505, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0919571E+02
convergence: {deltae: -6.338E-10, res2: 5.406E-09, residm: 5.397E-11, diffor: null, }
etotal : -2.35814377E+00
entropy : 0.00000000E+00
fermie : 2.85215603E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.25227294E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.25227294E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.25227294E-05, ]
pressure_GPa: -1.2511E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92732964
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58732200699363E+00 7.58732200699363E+00 7.58732200699363E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79366100349682E+00 3.79366100349682E+00
3.79366100349682E+00 0.00000000000000E+00 3.79366100349682E+00
3.79366100349682E+00 3.79366100349682E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09195705003114E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36504684219112E+00 5.36504684219112E+00 5.36504684219112E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.25227294320908E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.25227294320909E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.25227294320908E-05
Total energy (etotal) [Ha]= -2.35814377061808E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.69455E-05
Relative =-1.14266E-05
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 32, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581798831113 -2.358E+00 1.943E-03 3.507E-04
ETOT 2 -2.3581799669200 -8.381E-08 8.957E-10 1.516E-05
ETOT 3 -2.3581799729390 -6.019E-09 5.185E-10 5.262E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 6.019E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.39762394E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.39762394E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.39762394E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7734876, 3.7734876, ]
- [ 3.7734876, 0.0000000, 3.7734876, ]
- [ 3.7734876, 3.7734876, 0.0000000, ]
lattice_lengths: [ 5.33652, 5.33652, 5.33652, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0746295E+02
convergence: {deltae: -6.019E-09, res2: 5.262E-08, residm: 5.185E-10, diffor: null, }
etotal : -2.35817997E+00
entropy : 0.00000000E+00
fermie : 2.91222521E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.39762394E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.39762394E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.39762394E-06, ]
pressure_GPa: 4.1120E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91907285
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.54697515663335E+00 7.54697515663335E+00 7.54697515663335E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77348757831667E+00 3.77348757831667E+00
3.77348757831667E+00 0.00000000000000E+00 3.77348757831667E+00
3.77348757831667E+00 3.77348757831667E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07462952827624E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.33651731070185E+00 5.33651731070185E+00 5.33651731070185E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.39762394455676E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.39762394455673E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.39762394455671E-06
Total energy (etotal) [Ha]= -2.35817997293896E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.62023E-05
Relative =-1.53519E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 32, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581800121058 -2.358E+00 3.136E-09 3.858E-07
ETOT 2 -2.3581800122002 -9.439E-11 2.658E-13 1.687E-08
ETOT 3 -2.3581800122070 -6.773E-12 6.080E-13 5.548E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 6.773E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.37793193E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.37793193E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.37793193E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 32, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7741197, 3.7741197, ]
- [ 3.7741197, 0.0000000, 3.7741197, ]
- [ 3.7741197, 3.7741197, 0.0000000, ]
lattice_lengths: [ 5.33741, 5.33741, 5.33741, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0751696E+02
convergence: {deltae: -6.773E-12, res2: 5.548E-11, residm: 6.080E-13, diffor: null, }
etotal : -2.35818001E+00
entropy : 0.00000000E+00
fermie : 2.91033705E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.37793193E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.37793193E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.37793193E-08, ]
pressure_GPa: 4.0540E-04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91933624
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.54823933022425E+00 7.54823933022425E+00 7.54823933022425E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77411966511213E+00 3.77411966511213E+00
3.77411966511213E+00 0.00000000000000E+00 3.77411966511213E+00
3.77411966511213E+00 3.77411966511213E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07516964367979E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.33741121642057E+00 5.33741121642057E+00 5.33741121642057E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.37793192940083E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.37793192940354E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.37793192940083E-08
Total energy (etotal) [Ha]= -2.35818001220699E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.92680E-08
Relative =-1.66518E-08
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 1.3779E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.751E-14; max= 60.796E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.548239330224 7.548239330224 7.548239330224 bohr
= 3.994356218537 3.994356218537 3.994356218537 angstroms
prteigrs : about to open file tbase4_3o_DS32_EIG
Fermi (or HOMO) energy (hartree) = 0.29103 Average Vxc (hartree)= -0.36980
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.09901 0.59009 0.67178
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 32, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.70405167010981E-01
hartree : 3.98807685208516E-03
xc : -1.12054240168016E+00
Ewald energy : -2.73333666712170E+00
psp_core : 1.60270127691404E-02
local_psp : 1.80727733947893E-01
non_local_psp : 4.24487404991151E-01
internal : -2.35824367323061E+00
'-kT*entropy' : 6.36610236194895E-05
total_energy : -2.35818001220699E+00
total_energy_eV : -6.41693415231438E+01
band_energy : 3.82101678454985E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.37793193E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.37793193E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.37793193E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.0540E-04 GPa]
- sigma(1 1)= -4.05401502E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.05401502E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.05401502E-04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 1, nkpt: 28, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 3.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS32_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 33, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581322270479 -2.358E+00 2.654E-07 1.524E-03
ETOT 2 -2.3581327248372 -4.978E-07 1.292E-10 7.372E-05
ETOT 3 -2.3581327601624 -3.533E-08 3.845E-09 1.908E-07
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.533E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35462655E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.35462655E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.35462655E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 33, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -3.533E-08, res2: 1.908E-07, residm: 3.845E-09, diffor: null, }
etotal : -2.35813276E+00
entropy : 0.00000000E+00
fermie : 2.84769590E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.35462655E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.35462655E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.35462655E-05, ]
pressure_GPa: -1.5754E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93004443
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
5.35462655269909E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 5.35462655269909E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 5.35462655269908E-05
Total energy (etotal) [Ha]= -2.35813276016237E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 33, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581577594428 -2.358E+00 1.841E-08 3.317E-05
ETOT 2 -2.3581577676275 -8.185E-09 3.243E-11 1.448E-06
ETOT 3 -2.3581577682210 -5.935E-10 5.057E-11 5.055E-09
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.935E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.10263641E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.10263641E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.10263641E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 33, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7938957, 3.7938957, ]
- [ 3.7938957, 0.0000000, 3.7938957, ]
- [ 3.7938957, 3.7938957, 0.0000000, ]
lattice_lengths: [ 5.36538, 5.36538, 5.36538, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0921597E+02
convergence: {deltae: -5.935E-10, res2: 5.055E-09, residm: 5.057E-11, diffor: null, }
etotal : -2.35815777E+00
entropy : 0.00000000E+00
fermie : 2.86567358E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.10263641E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.10263641E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.10263641E-05, ]
pressure_GPa: -1.2070E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92750400
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58779145145985E+00 7.58779145145985E+00 7.58779145145985E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79389572572992E+00 3.79389572572992E+00
3.79389572572992E+00 0.00000000000000E+00 3.79389572572992E+00
3.79389572572992E+00 3.79389572572992E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09215974799671E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36537878955657E+00 5.36537878955657E+00 5.36537878955657E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.10263640837238E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.10263640837238E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.10263640837238E-05
Total energy (etotal) [Ha]= -2.35815776822100E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.50081E-05
Relative =-1.06050E-05
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 33, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581916466336 -2.358E+00 5.427E-07 3.335E-04
ETOT 2 -2.3581917264944 -7.986E-08 7.338E-10 1.442E-05
ETOT 3 -2.3581917322357 -5.741E-09 4.945E-10 5.010E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.741E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.29630684E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.29630684E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.29630684E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 33, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7742979, 3.7742979, ]
- [ 3.7742979, 0.0000000, 3.7742979, ]
- [ 3.7742979, 3.7742979, 0.0000000, ]
lattice_lengths: [ 5.33766, 5.33766, 5.33766, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0753220E+02
convergence: {deltae: -5.741E-09, res2: 5.010E-08, residm: 4.945E-10, diffor: null, }
etotal : -2.35819173E+00
entropy : 0.00000000E+00
fermie : 2.92403583E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.29630684E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.29630684E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.29630684E-06, ]
pressure_GPa: 3.8139E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91945637
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.54859582244497E+00 7.54859582244497E+00 7.54859582244497E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77429791122249E+00 3.77429791122249E+00
3.77429791122249E+00 0.00000000000000E+00 3.77429791122249E+00
3.77429791122249E+00 3.77429791122249E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07532198690831E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.33766329448728E+00 5.33766329448728E+00 5.33766329448728E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.29630684177572E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.29630684177572E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.29630684177575E-06
Total energy (etotal) [Ha]= -2.35819173223574E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.39640E-05
Relative =-1.44027E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 33, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581917662250 -2.358E+00 1.600E-09 3.408E-07
ETOT 2 -2.3581917663084 -8.346E-11 2.166E-13 1.490E-08
ETOT 3 -2.3581917663144 -5.987E-12 5.383E-13 4.912E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.987E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.03514348E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.03514348E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.03514348E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 33, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7748892, 3.7748892, ]
- [ 3.7748892, 0.0000000, 3.7748892, ]
- [ 3.7748892, 3.7748892, 0.0000000, ]
lattice_lengths: [ 5.33850, 5.33850, 5.33850, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0758275E+02
convergence: {deltae: -5.987E-12, res2: 4.912E-11, residm: 5.383E-13, diffor: null, }
etotal : -2.35819177E+00
entropy : 0.00000000E+00
fermie : 2.92226900E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.03514348E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.03514348E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.03514348E-08, ]
pressure_GPa: 3.0455E-04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91970387
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.54977840064552E+00 7.54977840064552E+00 7.54977840064552E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77488920032276E+00 3.77488920032276E+00
3.77488920032276E+00 0.00000000000000E+00 3.77488920032276E+00
3.77488920032276E+00 3.77488920032276E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07582745240159E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.33849950355218E+00 5.33849950355218E+00 5.33849950355218E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.03514348111786E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.03514348112328E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.03514348112328E-08
Total energy (etotal) [Ha]= -2.35819176631443E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.40787E-08
Relative =-1.44512E-08
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 1.0351E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 95.111E-15; max= 53.830E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.549778400646 7.549778400646 7.549778400646 bohr
= 3.995170659527 3.995170659527 3.995170659527 angstroms
prteigrs : about to open file tbase4_3o_DS33_EIG
Fermi (or HOMO) energy (hartree) = 0.29223 Average Vxc (hartree)= -0.36973
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.09909 0.58975 0.67139
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 33, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.70305331372822E-01
hartree : 3.97389070474831E-03
xc : -1.12037352614861E+00
Ewald energy : -2.73277945902997E+00
psp_core : 1.60172131411793E-02
local_psp : 1.80399244544564E-01
non_local_psp : 4.24451644042605E-01
internal : -2.35800566137266E+00
'-kT*entropy' : -1.86104941773970E-04
total_energy : -2.35819176631443E+00
total_energy_eV : -6.41696613686735E+01
band_energy : 3.81822790191676E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.03514348E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.03514348E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.03514348E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.0455E-04 GPa]
- sigma(1 1)= -3.04549675E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.04549675E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.04549675E-04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 34 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 34, }
dimensions: {natom: 1, nkpt: 28, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 33.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154
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= 8.458196 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tbase4_3o_DS33_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 34, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3582345524438 -2.358E+00 2.504E-07 1.433E-03
ETOT 2 -2.3582350197186 -4.673E-07 1.217E-10 6.932E-05
ETOT 3 -2.3582350528981 -3.318E-08 3.615E-09 1.798E-07
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.318E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.08515194E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.08515194E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.08515194E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 34, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: -3.318E-08, res2: 1.798E-07, residm: 3.615E-09, diffor: null, }
etotal : -2.35823505E+00
entropy : 0.00000000E+00
fermie : 2.85806090E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.08515194E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.08515194E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.08515194E-05, ]
pressure_GPa: -1.4961E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93023973
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.60000000000000E+00 7.60000000000000E+00 7.60000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 0.00000000000000E+00 3.80000000000000E+00
3.80000000000000E+00 3.80000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09744000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37401153701776E+00 5.37401153701776E+00 5.37401153701776E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
5.08515194433043E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 5.08515194433043E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 5.08515194433043E-05
Total energy (etotal) [Ha]= -2.35823505289806E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 34, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3582576047498 -2.358E+00 1.677E-08 2.991E-05
ETOT 2 -2.3582576121270 -7.377E-09 2.746E-11 1.306E-06
ETOT 3 -2.3582576126624 -5.354E-10 4.564E-11 4.567E-09
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.354E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.89808487E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.89808487E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.89808487E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 34, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7942029, 3.7942029, ]
- [ 3.7942029, 0.0000000, 3.7942029, ]
- [ 3.7942029, 3.7942029, 0.0000000, ]
lattice_lengths: [ 5.36581, 5.36581, 5.36581, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0924251E+02
convergence: {deltae: -5.354E-10, res2: 4.567E-09, residm: 4.564E-11, diffor: null, }
etotal : -2.35825761E+00
entropy : 0.00000000E+00
fermie : 2.87518866E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.89808487E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.89808487E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.89808487E-05, ]
pressure_GPa: -1.1469E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92782583
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.58840585356693E+00 7.58840585356693E+00 7.58840585356693E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79420292678346E+00 3.79420292678346E+00
3.79420292678346E+00 0.00000000000000E+00 3.79420292678346E+00
3.79420292678346E+00 3.79420292678346E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09242507405005E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36581323745286E+00 5.36581323745286E+00 5.36581323745286E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.89808486786907E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.89808486786907E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.89808486786906E-05
Total energy (etotal) [Ha]= -2.35825761266239E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.25598E-05
Relative =-9.56633E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 34, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3582883052245 -2.358E+00 2.046E-07 3.028E-04
ETOT 2 -2.3582883777965 -7.257E-08 5.463E-10 1.309E-05
ETOT 3 -2.3582883830198 -5.223E-09 4.496E-10 4.560E-08
At SCF step 3, etot is converged :
for the second time, diff in etot= 5.223E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.16342938E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.16342938E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.16342938E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 34, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7755337, 3.7755337, ]
- [ 3.7755337, 0.0000000, 3.7755337, ]
- [ 3.7755337, 3.7755337, 0.0000000, ]
lattice_lengths: [ 5.33941, 5.33941, 5.33941, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0763786E+02
convergence: {deltae: -5.223E-09, res2: 4.560E-08, residm: 4.496E-10, diffor: null, }
etotal : -2.35828838E+00
entropy : 0.00000000E+00
fermie : 2.93094889E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.16342938E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.16342938E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.16342938E-06, ]
pressure_GPa: 3.4229E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92015190
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.55106732900624E+00 7.55106732900624E+00 7.55106732900624E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77553366450312E+00 3.77553366450312E+00
3.77553366450312E+00 0.00000000000000E+00 3.77553366450312E+00
3.77553366450312E+00 3.77553366450312E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07637855517233E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.33941091353650E+00 5.33941091353650E+00 5.33941091353650E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.16342937833149E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.16342937833149E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.16342937833146E-06
Total energy (etotal) [Ha]= -2.35828838301982E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.07704E-05
Relative =-1.30478E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 34, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3582884105168 -2.358E+00 6.740E-10 2.780E-07
ETOT 2 -2.3582884105849 -6.806E-11 1.656E-13 1.216E-08
ETOT 3 -2.3582884105898 -4.904E-12 4.398E-13 4.023E-11
At SCF step 3, etot is converged :
for the second time, diff in etot= 4.904E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.11877918E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.11877918E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.11877918E-09 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 34, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7760670, 3.7760670, ]
- [ 3.7760670, 0.0000000, 3.7760670, ]
- [ 3.7760670, 3.7760670, 0.0000000, ]
lattice_lengths: [ 5.34017, 5.34017, 5.34017, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0768348E+02
convergence: {deltae: -4.904E-12, res2: 4.023E-11, residm: 4.398E-13, diffor: null, }
etotal : -2.35828841E+00
entropy : 0.00000000E+00
fermie : 2.92935110E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.11877918E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.11877918E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.11877918E-09, ]
pressure_GPa: 1.5060E-04
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92037578
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.55213400328539E+00 7.55213400328539E+00 7.55213400328539E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77606700164269E+00 3.77606700164269E+00
3.77606700164269E+00 0.00000000000000E+00 3.77606700164269E+00
3.77606700164269E+00 3.77606700164269E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07683477180991E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34016516615261E+00 5.34016516615261E+00 5.34016516615261E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-5.11877918234226E-09 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -5.11877918239648E-09 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -5.11877918239648E-09
Total energy (etotal) [Ha]= -2.35828841058976E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.75699E-08
Relative =-1.16907E-08
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 5.1188E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.720E-15; max= 43.975E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.552134003285 7.552134003285 7.552134003285 bohr
= 3.996417190756 3.996417190756 3.996417190756 angstroms
prteigrs : about to open file tbase4_3o_DS34_EIG
Fermi (or HOMO) energy (hartree) = 0.29294 Average Vxc (hartree)= -0.36961
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.09922 0.58923 0.67080
occupation numbers for kpt# 1
2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 34, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.70006049689448E-01
hartree : 3.95970887282946E-03
xc : -1.12012851878463E+00
Ewald energy : -2.73192707181001E+00
psp_core : 1.60022299236173E-02
local_psp : 1.79793783821673E-01
non_local_psp : 4.24498139546848E-01
internal : -2.35779567874022E+00
'-kT*entropy' : -4.92731849537624E-04
total_energy : -2.35828841058976E+00
total_energy_eV : -6.41722911931473E+01
band_energy : 3.81250156381496E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.11877918E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.11877918E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.11877918E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.5060E-04 GPa]
- sigma(1 1)= -1.50599658E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.50599658E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.50599658E-04 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell11 7.6022357792E+00 7.6022357792E+00 7.6022357792E+00 Bohr
acell12 7.6022341271E+00 7.6022341271E+00 7.6022341271E+00 Bohr
acell13 7.6022341214E+00 7.6022341214E+00 7.6022341214E+00 Bohr
acell14 7.6022357148E+00 7.6022357148E+00 7.6022357148E+00 Bohr
acell21 7.5604102145E+00 7.5604102145E+00 7.5604102145E+00 Bohr
acell22 7.5605496029E+00 7.5605496029E+00 7.5605496029E+00 Bohr
acell23 7.5565044147E+00 7.5565044147E+00 7.5565044147E+00 Bohr
acell24 7.5593333886E+00 7.5593333886E+00 7.5593333886E+00 Bohr
acell31 7.5483073963E+00 7.5483073963E+00 7.5483073963E+00 Bohr
acell32 7.5482393302E+00 7.5482393302E+00 7.5482393302E+00 Bohr
acell33 7.5497784006E+00 7.5497784006E+00 7.5497784006E+00 Bohr
acell34 7.5521340033E+00 7.5521340033E+00 7.5521340033E+00 Bohr
amu 2.69815390E+01
dilatmx 1.05000000E+00
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal11 -2.3516656074E+00
etotal12 -2.3532597160E+00
etotal13 -2.3548538247E+00
etotal14 -2.3564479440E+00
etotal21 -2.3568282638E+00
etotal22 -2.3574128355E+00
etotal23 -2.3576771874E+00
etotal24 -2.3578584768E+00
etotal31 -2.3582092001E+00
etotal32 -2.3581800122E+00
etotal33 -2.3581917663E+00
etotal34 -2.3582884106E+00
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart14 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart24 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart33 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart34 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk -1
ionmov 2
ixc -1012
jdtset 11 12 13 14 21 22 23 24 31 32
33 34
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt14 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt21 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt22 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt23 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt24 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt32 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt33 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kpt34 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt11 2 -2 2 -2 2 2 -2 -2 2
kptrlatt12 2 -2 2 -2 2 2 -2 -2 2
kptrlatt13 2 -2 2 -2 2 2 -2 -2 2
kptrlatt14 2 -2 2 -2 2 2 -2 -2 2
kptrlatt21 4 -4 4 -4 4 4 -4 -4 4
kptrlatt22 4 -4 4 -4 4 4 -4 -4 4
kptrlatt23 4 -4 4 -4 4 4 -4 -4 4
kptrlatt24 4 -4 4 -4 4 4 -4 -4 4
kptrlatt31 6 -6 6 -6 6 6 -6 -6 6
kptrlatt32 6 -6 6 -6 6 6 -6 -6 6
kptrlatt33 6 -6 6 -6 6 6 -6 -6 6
kptrlatt34 6 -6 6 -6 6 6 -6 -6 6
kptrlen11 1.52000000E+01
kptrlen12 1.52000000E+01
kptrlen13 1.52000000E+01
kptrlen14 1.52000000E+01
kptrlen21 3.04000000E+01
kptrlen22 3.04000000E+01
kptrlen23 3.04000000E+01
kptrlen24 3.04000000E+01
kptrlen31 4.56000000E+01
kptrlen32 4.56000000E+01
kptrlen33 4.56000000E+01
kptrlen34 4.56000000E+01
P mkmem11 2
P mkmem12 2
P mkmem13 2
P mkmem14 2
P mkmem21 10
P mkmem22 10
P mkmem23 10
P mkmem24 10
P mkmem31 28
P mkmem32 28
P mkmem33 28
P mkmem34 28
natom 1
nband11 3
nband12 3
nband13 3
nband14 3
nband21 3
nband22 3
nband23 3
nband24 3
nband31 3
nband32 3
nband33 3
nband34 3
ndtset 12
ngfft 15 15 15
nkpt11 2
nkpt12 2
nkpt13 2
nkpt14 2
nkpt21 10
nkpt22 10
nkpt23 10
nkpt24 10
nkpt31 28
nkpt32 28
nkpt33 28
nkpt34 28
nstep 10
nsym 48
ntime 10
ntypat 1
occ11 2.000000 1.333333 0.000000
2.000000 0.000000 0.000000
occ12 2.000000 1.333333 0.000000
2.000000 0.000000 0.000000
occ13 2.000000 1.333333 0.000000
2.000000 0.000000 0.000000
occ14 2.000000 1.333331 0.000001
2.000000 0.000004 0.000000
occ21 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.981890 0.000000
2.000000 0.000000 0.000000
2.000000 2.000000 0.000000
2.000000 0.036218 0.000000
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.000003 0.000000
occ22 2.000000 0.000000 0.000000
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.836024 0.000000
2.000000 0.000000 0.000000
2.000000 2.000001 0.000000
2.000000 0.233131 0.000001
2.000000 2.037328 0.001255
2.000000 0.000000 0.000000
2.000000 2.052962 0.000000
occ23 2.000000 0.000000 0.000000
2.000000 2.000003 0.000000
2.000000 0.000000 0.000000
2.000000 0.683352 0.000000
2.000000 0.000492 0.000000
2.000000 2.004794 0.000086
2.000000 0.286993 0.000558
2.000002 2.141791 0.005253
2.000000 0.000000 0.000000
2.000000 2.138835 0.000000
occ24 2.000000 0.000000 0.000000
2.000000 2.001141 0.000000
2.000000 0.000159 0.000000
2.000000 0.699061 0.000000
2.000000 0.003949 0.000000
2.000002 2.049323 0.002027
2.000002 0.380848 0.004112
2.000824 2.072295 0.000816
2.000000 0.000000 0.000000
2.000000 2.037334 0.000000
occ31 2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.000000 0.000000
2.000000 0.002239 0.000000
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.001222 0.000000
2.000000 1.838737 0.000000
2.000000 2.000000 0.000000
2.000000 2.006374 0.000000
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.115954 0.000000
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.001621 0.000000
2.000000 2.000000 0.002351
2.000000 2.115951 0.000000
2.000000 0.564572 0.000000
2.000000 2.001280 0.000001
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.000000 0.000000
occ32 2.000000 0.000000 0.000000
2.000000 0.000072 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.000000 0.000000
2.000000 0.204110 0.000000
2.000000 2.000432 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.000109 0.000000
2.000000 1.476903 0.000000
2.000000 2.000000 0.000000
2.000000 2.139484 0.000000
2.000000 2.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.000227 0.000000
2.000000 1.768225 0.000000
2.000000 2.000174 0.000322
2.000000 0.000000 0.000000
2.000000 0.000001 0.000000
2.000000 2.122615 0.000000
2.000000 2.018724 0.002443
2.000000 2.002480 0.000000
2.000000 0.786326 0.003299
2.000000 2.118976 0.005162
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.000002 0.000000
occ33 2.000000 0.000000 0.000000
2.000000 0.004083 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.000000 0.000000
2.000000 0.421656 0.000000
2.000000 2.029264 0.000000
2.000000 0.000000 0.000000
2.000000 0.000100 0.000000
2.000000 0.059728 0.000000
2.000000 1.351705 0.000000
2.000000 2.000002 0.000000
2.000000 2.071980 0.000000
2.000000 2.000122 0.000000
2.000000 0.000015 0.000000
2.000000 0.004991 0.000000
2.000000 1.568117 0.000008
2.000002 2.020446 0.005172
2.000000 0.000000 0.000000
2.000000 0.001187 0.000000
2.000000 2.111993 0.000133
2.000053 2.111454 0.088112
2.000000 1.784546 0.000000
2.000001 0.884894 0.001621
2.001453 2.116578 0.000215
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 2.002962 0.000000
occ34 2.000000 0.000000 0.000000
2.000000 0.003410 0.000000
2.000000 0.000000 0.000000
2.000000 0.000005 0.000000
2.000000 2.000067 0.000000
2.000000 0.551799 0.000000
2.000000 2.100586 0.000000
2.000000 0.000000 0.000000
2.000000 0.002413 0.000000
2.000000 0.172025 0.000007
2.000000 1.271224 0.000000
2.000000 2.000829 0.000000
2.000000 1.926538 0.000013
2.000003 2.006735 0.000000
2.000000 0.001053 0.000007
2.000000 0.001695 0.000158
2.000000 1.440111 0.000786
2.000707 2.086495 0.001104
2.000000 0.000000 0.000000
2.000000 0.005137 0.000000
2.000000 1.991280 0.002703
2.004316 2.139641 0.213636
2.000037 1.623027 0.000087
2.000499 0.919525 0.007129
2.024305 2.000195 0.028990
2.000000 0.000000 0.000000
2.000000 0.000041 0.000000
2.000000 2.034715 0.000000
occopt 4
optcell 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten11 -2.9881738086E-10 -2.9881738089E-10 -2.9881738083E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 -2.0817733942E-09 -2.0817733942E-09 -2.0817733942E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten13 -2.0876934196E-09 -2.0876934196E-09 -2.0876934196E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten14 -2.1027695513E-09 -2.1027695513E-09 -2.1027695514E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 2.0964324657E-07 2.0964324657E-07 2.0964324657E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 -3.0786197576E-08 -3.0786197576E-08 -3.0786197576E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten23 -1.5530851840E-07 -1.5530851840E-07 -1.5530851840E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten24 -6.5450190475E-08 -6.5450190475E-08 -6.5450190475E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 -1.4530754744E-08 -1.4530754744E-08 -1.4530754744E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 -1.3779319294E-08 -1.3779319294E-08 -1.3779319294E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten33 -1.0351434811E-08 -1.0351434811E-08 -1.0351434811E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten34 -5.1187791823E-09 -5.1187791824E-09 -5.1187791824E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-06 Hartree
tsmear11 1.00000000E-02 Hartree
tsmear12 2.00000000E-02 Hartree
tsmear13 3.00000000E-02 Hartree
tsmear14 4.00000000E-02 Hartree
tsmear21 1.00000000E-02 Hartree
tsmear22 2.00000000E-02 Hartree
tsmear23 3.00000000E-02 Hartree
tsmear24 4.00000000E-02 Hartree
tsmear31 1.00000000E-02 Hartree
tsmear32 2.00000000E-02 Hartree
tsmear33 3.00000000E-02 Hartree
tsmear34 4.00000000E-02 Hartree
typat 1
wtk11 0.75000 0.25000
wtk12 0.75000 0.25000
wtk13 0.75000 0.25000
wtk14 0.75000 0.25000
wtk21 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk22 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk23 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk24 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk31 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk32 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk33 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
wtk34 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] 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
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 5.4 wall= 5.6
================================================================================
Calculation completed.
.Delivered 71 WARNINGs and 75 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.4 wall= 5.6
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