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.Version 10.1.6.6 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 : Thu 26 Sep 2024.
- ( at 13h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk__gonze/tests/TestBot_MPI1/tutorial_tbase4_2/tbase4_2.abi
- output file -> tbase4_2.abo
- root for input files -> tbase4_2i
- root for output files -> tbase4_2o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 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 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
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 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
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 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
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 = 60
mpw = 95 nfft = 3375 nkpt = 60
================================================================================
P This job should need less than 2.850 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.263 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 1 2 3 4
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -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
kpt3 -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
kpt4 -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 1.25000000E-01
-6.25000000E-02 5.00000000E-01 0.00000000E+00
-1.25000000E-01 -4.37500000E-01 0.00000000E+00
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.12500000E-01 0.00000000E+00
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -3.12500000E-01 1.25000000E-01
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
-6.25000000E-02 3.75000000E-01 0.00000000E+00
-1.25000000E-01 4.37500000E-01 0.00000000E+00
-1.87500000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 0.00000000E+00
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-1.25000000E-01 -4.37500000E-01 1.25000000E-01
-6.25000000E-02 -4.37500000E-01 1.87500000E-01
-3.12500000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.87500000E-01
-6.25000000E-02 -3.75000000E-01 2.50000000E-01
-6.25000000E-02 2.50000000E-01 0.00000000E+00
-1.25000000E-01 3.12500000E-01 0.00000000E+00
-1.87500000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 4.37500000E-01 0.00000000E+00
-3.12500000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 6.25000000E-02
-1.87500000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -4.37500000E-01 0.00000000E+00
-3.12500000E-01 -4.37500000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 1.25000000E-01
-1.87500000E-01 -4.37500000E-01 1.87500000E-01
-1.25000000E-01 -4.37500000E-01 2.50000000E-01
-6.25000000E-02 -4.37500000E-01 3.12500000E-01
-6.25000000E-02 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.87500000E-01 0.00000000E+00
-1.87500000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.12500000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 2 -2 2 -2 2 2 -2 -2 2
kptrlatt2 4 -4 4 -4 4 4 -4 -4 4
kptrlatt3 6 -6 6 -6 6 6 -6 -6 6
kptrlatt4 8 -8 8 -8 8 8 -8 -8 8
kptrlen1 1.52000000E+01
kptrlen2 3.04000000E+01
kptrlen3 4.56000000E+01
kptrlen4 6.08000000E+01
P mkmem1 2
P mkmem2 10
P mkmem3 28
P mkmem4 60
natom 1
nband1 3
nband2 3
nband3 3
nband4 3
ndtset 4
ngfft 15 15 15
nkpt1 2
nkpt2 10
nkpt3 28
nkpt4 60
nstep 10
nsym 48
ntime 10
ntypat 1
occ1 2.000000 1.000000 0.000000
2.000000 1.000000 0.000000
occ2 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
occ3 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
occ4 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
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
prtocc : prtvol=0, do not print more k-points.
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
tolvrs 1.00000000E-14
tsmear 5.00000000E-02 Hartree
typat 1
wtk1 0.75000 0.25000
wtk2 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk3 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
wtk4 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
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: 5.00000000E-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__gonze/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__gonze/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: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3578817289599 -2.358E+00 1.732E-03 2.558E-01
ETOT 2 -2.3580384196975 -1.567E-04 2.687E-08 1.111E-02
ETOT 3 -2.3580435144617 -5.095E-06 1.068E-07 3.747E-05
ETOT 4 -2.3580435382090 -2.375E-08 7.790E-10 1.373E-07
ETOT 5 -2.3580435382703 -6.130E-11 1.413E-12 1.561E-09
ETOT 6 -2.3580435382711 -8.140E-13 3.028E-14 4.181E-12
ETOT 7 -2.3580435382711 5.773E-15 1.204E-16 3.653E-14
ETOT 8 -2.3580435382711 6.217E-15 1.855E-18 5.322E-17
At SCF step 8 vres2 = 5.32E-17 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.58898574E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.58898574E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.58898574E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, 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: 6.217E-15, res2: 5.322E-17, residm: 1.855E-18, diffor: null, }
etotal : -2.35804354E+00
entropy : 0.00000000E+00
fermie : 2.71850060E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.58898574E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.58898574E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.58898574E-06, ]
pressure_GPa: 7.6171E-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 0.93506344
---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]
-2.58898574492176E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.58898574492173E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.58898574492176E-06
Total energy (etotal) [Ha]= -2.35804353827112E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3580435962250 -2.358E+00 8.995E-14 6.743E-08
ETOT 2 -2.3580435962413 -1.636E-11 1.134E-16 2.950E-09
ETOT 3 -2.3580435962425 -1.182E-12 2.232E-14 1.035E-11
ETOT 4 -2.3580435962425 -3.109E-14 1.561E-16 2.315E-14
ETOT 5 -2.3580435962425 -3.997E-15 2.792E-19 2.057E-16
At SCF step 5 vres2 = 2.06E-16 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.94411356E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.94411356E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.94411356E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8002951, 3.8002951, ]
- [ 3.8002951, 0.0000000, 3.8002951, ]
- [ 3.8002951, 3.8002951, 0.0000000, ]
lattice_lengths: [ 5.37443, 5.37443, 5.37443, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0976957E+02
convergence: {deltae: -3.997E-15, res2: 2.057E-16, residm: 2.792E-19, diffor: null, }
etotal : -2.35804360E+00
entropy : 0.00000000E+00
fermie : 2.71766783E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.94411356E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.94411356E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.94411356E-06, ]
pressure_GPa: 5.7198E-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 0.93518138
---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]
7.60059028874984E+00 7.60059028874984E+00 7.60059028874984E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80029514437492E+00 3.80029514437492E+00
3.80029514437492E+00 0.00000000000000E+00 3.80029514437492E+00
3.80029514437492E+00 3.80029514437492E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09769573294807E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37442893419563E+00 5.37442893419563E+00 5.37442893419563E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.94411355937889E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.94411355937900E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.94411355937903E-06
Total energy (etotal) [Ha]= -2.35804359624255E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.79714E-08
Relative =-2.45845E-08
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3580436714834 -2.358E+00 8.043E-13 6.143E-07
ETOT 2 -2.3580436716335 -1.501E-10 3.173E-15 2.686E-08
ETOT 3 -2.3580436716444 -1.087E-11 2.034E-13 9.444E-11
ETOT 4 -2.3580436716444 -1.599E-14 2.218E-15 2.112E-13
ETOT 5 -2.3580436716445 -2.309E-14 2.481E-18 1.861E-15
At SCF step 5 vres2 = 1.86E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.20376242E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.20376242E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.20376242E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8011858, 3.8011858, ]
- [ 3.8011858, 0.0000000, 3.8011858, ]
- [ 3.8011858, 3.8011858, 0.0000000, ]
lattice_lengths: [ 5.37569, 5.37569, 5.37569, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0984677E+02
convergence: {deltae: -2.309E-14, res2: 1.861E-15, residm: 2.481E-18, diffor: null, }
etotal : -2.35804367E+00
entropy : 0.00000000E+00
fermie : 2.71515626E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.20376242E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.20376242E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.20376242E-08, ]
pressure_GPa: 3.5416E-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 0.93553740
---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]
7.60237151417211E+00 7.60237151417211E+00 7.60237151417211E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.80118575708605E+00 3.80118575708605E+00
3.80118575708605E+00 0.00000000000000E+00 3.80118575708605E+00
3.80118575708605E+00 3.80118575708605E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09846766054523E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.37568845077054E+00 5.37568845077054E+00 5.37568845077054E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.20376242263790E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.20376242264332E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.20376242263248E-08
Total energy (etotal) [Ha]= -2.35804367164446E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.54019E-08
Relative =-3.19765E-08
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.2038E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.085E-19; max= 24.806E-19
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= 7.602371514172 7.602371514172 7.602371514172 bohr
= 4.023001736534 4.023001736534 4.023001736534 angstroms
prteigrs : about to open file tbase4_2o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.27152 Average Vxc (hartree)= -0.36713
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.09836 0.25743 0.42131
occupation numbers for kpt# 1
2.00003 1.33305 0.00015
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.68011933496547E-01
hartree : 3.75146400382943E-03
xc : -1.11506250787291E+00
Ewald energy : -2.71387412402181E+00
psp_core : 1.56870868639820E-02
local_psp : 1.66224848969198E-01
non_local_psp : 4.25216125769971E-01
internal : -2.35004517279119E+00
'-kT*entropy' : -7.99849885327187E-03
total_energy : -2.35804367164446E+00
total_energy_eV : -6.41656315077611E+01
band_energy : 3.72515000939627E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.20376242E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.20376242E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.20376242E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.5416E-04 GPa]
- sigma(1 1)= -3.54159072E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.54159072E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.54159072E-04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 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: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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_2o_DS1_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: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581245516017 -2.358E+00 5.698E-01 1.977E-04
ETOT 2 -2.3581245978625 -4.626E-08 1.147E-07 8.287E-06
ETOT 3 -2.3581246009966 -3.134E-09 4.380E-09 4.153E-08
ETOT 4 -2.3581246010221 -2.558E-11 8.871E-11 9.320E-11
ETOT 5 -2.3581246010222 -5.906E-14 7.776E-12 7.600E-13
ETOT 6 -2.3581246010222 -8.882E-16 1.859E-13 3.122E-15
At SCF step 6 vres2 = 3.12E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.84252342E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.84252342E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.84252342E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, 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: -8.882E-16, res2: 3.122E-15, residm: 1.859E-13, diffor: null, }
etotal : -2.35812460E+00
entropy : 0.00000000E+00
fermie : 2.88015521E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.84252342E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.84252342E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.84252342E-05, ]
pressure_GPa: -1.1305E+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 0.93069843
---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]
3.84252341976028E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.84252341976029E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.84252341976030E-05
Total energy (etotal) [Ha]= -2.35812460102219E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581374743378 -2.358E+00 5.348E-10 1.634E-05
ETOT 2 -2.3581374784184 -4.081E-09 2.106E-13 7.079E-07
ETOT 3 -2.3581374787089 -2.905E-10 1.331E-11 2.512E-09
ETOT 4 -2.3581374787104 -1.528E-12 2.033E-13 6.308E-12
ETOT 5 -2.3581374787104 -7.994E-15 5.167E-15 5.160E-14
ETOT 6 -2.3581374787104 2.220E-15 1.718E-16 1.243E-16
At SCF step 6 vres2 = 1.24E-16 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.95019565E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.95019565E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.95019565E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7956195, 3.7956195, ]
- [ 3.7956195, 0.0000000, 3.7956195, ]
- [ 3.7956195, 3.7956195, 0.0000000, ]
lattice_lengths: [ 5.36782, 5.36782, 5.36782, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0936491E+02
convergence: {deltae: 2.220E-15, res2: 1.243E-16, residm: 1.718E-16, diffor: null, }
etotal : -2.35813748E+00
entropy : 0.00000000E+00
fermie : 2.89312189E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.95019565E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.95019565E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.95019565E-05, ]
pressure_GPa: -8.6798E-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 0.92890344
---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]
7.59123904660295E+00 7.59123904660295E+00 7.59123904660295E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79561952330147E+00 3.79561952330147E+00
3.79561952330147E+00 0.00000000000000E+00 3.79561952330147E+00
3.79561952330147E+00 3.79561952330147E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09364912830265E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36781660746105E+00 5.36781660746105E+00 5.36781660746105E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.95019564678032E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.95019564678031E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.95019564678031E-05
Total energy (etotal) [Ha]= -2.35813747871043E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.28777E-05
Relative =-5.46097E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3581560346588 -2.358E+00 5.366E-09 1.715E-04
ETOT 2 -2.3581560766026 -4.194E-08 1.677E-12 7.380E-06
ETOT 3 -2.3581560795691 -2.966E-09 1.344E-10 2.604E-08
ETOT 4 -2.3581560795847 -1.569E-11 2.118E-12 6.472E-11
ETOT 5 -2.3581560795848 -4.574E-14 5.703E-14 5.210E-13
ETOT 6 -2.3581560795848 6.661E-15 2.301E-15 1.128E-15
At SCF step 6 vres2 = 1.13E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.49327082E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.49327082E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.49327082E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7813499, 3.7813499, ]
- [ 3.7813499, 0.0000000, 3.7813499, ]
- [ 3.7813499, 3.7813499, 0.0000000, ]
lattice_lengths: [ 5.34764, 5.34764, 5.34764, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0813607E+02
convergence: {deltae: 6.661E-15, res2: 1.128E-15, residm: 2.301E-15, diffor: null, }
etotal : -2.35815608E+00
entropy : 0.00000000E+00
fermie : 2.93567359E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.49327082E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.49327082E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.49327082E-07, ]
pressure_GPa: -7.3355E-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 0.92309825
---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]
7.56269975058644E+00 7.56269975058644E+00 7.56269975058644E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.78134987529322E+00 3.78134987529322E+00
3.78134987529322E+00 0.00000000000000E+00 3.78134987529322E+00
3.78134987529322E+00 3.78134987529322E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.08136070680421E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34763627771748E+00 5.34763627771748E+00 5.34763627771748E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.49327082435860E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.49327082435915E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.49327082435942E-07
Total energy (etotal) [Ha]= -2.35815607958478E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.86009E-05
Relative =-7.88792E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.4933E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.029E-18; max= 23.011E-16
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.562699750586 7.562699750586 7.562699750586 bohr
= 4.002008343420 4.002008343420 4.002008343420 angstroms
prteigrs : about to open file tbase4_2o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.29357 Average Vxc (hartree)= -0.36907
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.06763 0.49087 0.62308
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: 2, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.69481856686127E-01
hartree : 4.02724204003135E-03
xc : -1.11910429756127E+00
Ewald energy : -2.72811033280969E+00
psp_core : 1.59352540737067E-02
local_psp : 1.77162662849975E-01
non_local_psp : 4.24111513874821E-01
internal : -2.35649610084630E+00
'-kT*entropy' : -1.65997873848369E-03
total_energy : -2.35815607958478E+00
total_energy_eV : -6.41686902833742E+01
band_energy : 3.79131573777817E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.49327082E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.49327082E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.49327082E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.3355E-03 GPa]
- sigma(1 1)= 7.33545479E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.33545479E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.33545479E-03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
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: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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_2o_DS2_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: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3583794421966 -2.358E+00 1.615E-03 5.012E-04
ETOT 2 -2.3583796963760 -2.542E-07 4.412E-07 2.542E-05
ETOT 3 -2.3583797118611 -1.549E-08 6.716E-08 2.885E-08
ETOT 4 -2.3583797118764 -1.526E-11 2.035E-10 2.080E-10
ETOT 5 -2.3583797118765 -1.137E-13 2.780E-11 8.759E-13
ETOT 6 -2.3583797118765 -4.441E-15 3.465E-13 1.724E-15
At SCF step 6 vres2 = 1.72E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.84842569E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.84842569E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.84842569E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, 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: -4.441E-15, res2: 1.724E-15, residm: 3.465E-13, diffor: null, }
etotal : -2.35837971E+00
entropy : 0.00000000E+00
fermie : 2.86227819E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.84842569E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.84842569E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.84842569E-05, ]
pressure_GPa: -1.4265E+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 0.93043653
---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]
4.84842568961638E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.84842568961636E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.84842568961638E-05
Total energy (etotal) [Ha]= -2.35837971187648E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3584001849722 -2.358E+00 1.618E-08 2.681E-05
ETOT 2 -2.3584001915753 -6.603E-09 2.993E-11 1.170E-06
ETOT 3 -2.3584001920545 -4.792E-10 5.054E-11 4.105E-09
ETOT 4 -2.3584001920570 -2.536E-12 1.635E-12 9.902E-12
ETOT 5 -2.3584001920570 3.109E-15 8.411E-14 7.977E-14
ETOT 6 -2.3584001920570 0.000E+00 2.419E-15 1.974E-16
At SCF step 6 vres2 = 1.97E-16 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.70969471E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.70969471E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.70969471E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7944728, 3.7944728, ]
- [ 3.7944728, 0.0000000, 3.7944728, ]
- [ 3.7944728, 3.7944728, 0.0000000, ]
lattice_lengths: [ 5.36619, 5.36619, 5.36619, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0926582E+02
convergence: {deltae: 0.000E+00, res2: 1.974E-16, residm: 2.419E-15, diffor: null, }
etotal : -2.35840019E+00
entropy : 0.00000000E+00
fermie : 2.87870685E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.70969471E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.70969471E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.70969471E-05, ]
pressure_GPa: -1.0914E+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 0.92814691
---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]
7.58894558942767E+00 7.58894558942767E+00 7.58894558942767E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79447279471384E+00 3.79447279471384E+00
3.79447279471384E+00 0.00000000000000E+00 3.79447279471384E+00
3.79447279471384E+00 3.79447279471384E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09265819136255E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36619488834005E+00 5.36619488834005E+00 5.36619488834005E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.70969471205490E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.70969471205491E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.70969471205491E-05
Total energy (etotal) [Ha]= -2.35840019205701E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.04802E-05
Relative =-8.68397E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3584280717056 -2.358E+00 1.276E-07 2.713E-04
ETOT 2 -2.3584281367470 -6.504E-08 4.085E-10 1.174E-05
ETOT 3 -2.3584281414349 -4.688E-09 4.034E-10 4.096E-08
ETOT 4 -2.3584281414598 -2.491E-11 1.512E-11 9.781E-11
ETOT 5 -2.3584281414599 -5.596E-14 4.560E-13 7.630E-13
ETOT 6 -2.3584281414599 -6.217E-15 2.026E-14 1.706E-15
At SCF step 6 vres2 = 1.71E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.04239818E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.04239818E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.04239818E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7767959, 3.7767959, ]
- [ 3.7767959, 0.0000000, 3.7767959, ]
- [ 3.7767959, 3.7767959, 0.0000000, ]
lattice_lengths: [ 5.34120, 5.34120, 5.34120, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0774585E+02
convergence: {deltae: -6.217E-15, res2: 1.706E-15, residm: 2.026E-14, diffor: null, }
etotal : -2.35842814E+00
entropy : 0.00000000E+00
fermie : 2.93173063E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.04239818E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.04239818E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.04239818E-07, ]
pressure_GPa: 2.3662E-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 0.92088259
---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]
7.55359189539074E+00 7.55359189539074E+00 7.55359189539074E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77679594769537E+00 3.77679594769537E+00
3.77679594769537E+00 0.00000000000000E+00 3.77679594769537E+00
3.77679594769537E+00 3.77679594769537E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07745852080290E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34119605154654E+00 5.34119605154654E+00 5.34119605154654E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.04239817794178E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.04239817794178E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -8.04239817794178E-07
Total energy (etotal) [Ha]= -2.35842814145987E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.79494E-05
Relative =-1.18509E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3584281537085 -2.358E+00 3.187E-10 1.235E-07
ETOT 2 -2.3584281537387 -3.020E-11 1.065E-13 5.380E-09
ETOT 3 -2.3584281537408 -2.172E-12 1.889E-13 1.803E-11
ETOT 4 -2.3584281537408 -9.770E-15 6.929E-15 4.394E-14
ETOT 5 -2.3584281537409 -1.776E-14 1.013E-16 3.446E-16
At SCF step 5 vres2 = 3.45E-16 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.88517645E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.88517645E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.88517645E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7771659, 3.7771659, ]
- [ 3.7771659, 0.0000000, 3.7771659, ]
- [ 3.7771659, 3.7771659, 0.0000000, ]
lattice_lengths: [ 5.34172, 5.34172, 5.34172, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0777752E+02
convergence: {deltae: -1.776E-14, res2: 3.446E-16, residm: 1.013E-16, diffor: null, }
etotal : -2.35842815E+00
entropy : 0.00000000E+00
fermie : 2.93061320E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.88517645E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.88517645E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.88517645E-08, ]
pressure_GPa: -8.4885E-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 0.92103372
---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]
7.55433186180137E+00 7.55433186180137E+00 7.55433186180137E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77716593090069E+00 3.77716593090069E+00
3.77716593090069E+00 0.00000000000000E+00 3.77716593090069E+00
3.77716593090069E+00 3.77716593090069E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07777520241535E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34171928681335E+00 5.34171928681335E+00 5.34171928681335E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.88517644786445E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.88517644785903E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.88517644785903E-08
Total energy (etotal) [Ha]= -2.35842815374085E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.22810E-08
Relative =-5.20728E-09
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.8852E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.939E-19; max= 10.129E-17
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= 7.554331861801 7.554331861801 7.554331861801 bohr
= 3.997580247391 3.997580247391 3.997580247391 angstroms
prteigrs : about to open file tbase4_2o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.29306 Average Vxc (hartree)= -0.36950
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.09934 0.58875 0.67024
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: 3, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.69651997036314E-01
hartree : 3.94653980211444E-03
xc : -1.11990242808467E+00
Ewald energy : -2.73113224451229E+00
psp_core : 1.59882669128320E-02
local_psp : 1.79201785201716E-01
non_local_psp : 4.24578924409454E-01
internal : -2.35766715923452E+00
'-kT*entropy' : -7.60994506328472E-04
total_energy : -2.35842815374085E+00
total_energy_eV : -6.41760937976734E+01
band_energy : 3.80649708738326E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.88517645E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.88517645E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.88517645E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.4885E-04 GPa]
- sigma(1 1)= 8.48848074E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.48848074E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.48848074E-04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 60, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 95, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
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_2o_DS3_WFK
_setup2: Arith. and geom. avg. npw (full set) are 89.363 89.331
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3585801316737 -2.359E+00 1.017E+00 9.298E-04
ETOT 2 -2.3585804466992 -3.150E-07 2.397E-05 4.511E-05
ETOT 3 -2.3585804686186 -2.192E-08 8.968E-08 1.115E-07
ETOT 4 -2.3585804686848 -6.623E-11 2.115E-08 3.763E-10
ETOT 5 -2.3585804686850 -2.274E-13 1.571E-10 2.885E-12
ETOT 6 -2.3585804686850 -2.665E-15 2.090E-11 5.407E-15
At SCF step 6 vres2 = 5.41E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.90828343E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.90828343E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.90828343E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, 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: -2.665E-15, res2: 5.407E-15, residm: 2.090E-11, diffor: null, }
etotal : -2.35858047E+00
entropy : 0.00000000E+00
fermie : 2.85831852E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.90828343E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.90828343E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.90828343E-05, ]
pressure_GPa: -1.4441E+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 0.93052926
---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]
4.90828342587679E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.90828342587678E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.90828342587678E-05
Total energy (etotal) [Ha]= -2.35858046868504E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3586014917105 -2.359E+00 5.822E-08 2.764E-05
ETOT 2 -2.3586014985045 -6.794E-09 6.002E-10 1.207E-06
ETOT 3 -2.3586014989994 -4.949E-10 6.398E-11 4.236E-09
ETOT 4 -2.3586014990020 -2.632E-12 2.659E-12 1.021E-11
ETOT 5 -2.3586014990020 -7.105E-15 6.788E-14 8.157E-14
ETOT 6 -2.3586014990020 -2.220E-15 6.764E-15 2.029E-16
At SCF step 6 vres2 = 2.03E-16 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.77859941E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.77859941E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.77859941E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7944046, 3.7944046, ]
- [ 3.7944046, 0.0000000, 3.7944046, ]
- [ 3.7944046, 3.7944046, 0.0000000, ]
lattice_lengths: [ 5.36610, 5.36610, 5.36610, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0925992E+02
convergence: {deltae: -2.220E-15, res2: 2.029E-16, residm: 6.764E-15, diffor: null, }
etotal : -2.35860150E+00
entropy : 0.00000000E+00
fermie : 2.87497853E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.77859941E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.77859941E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.77859941E-05, ]
pressure_GPa: -1.1117E+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 0.92820693
---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]
7.58880911378900E+00 7.58880911378900E+00 7.58880911378900E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.79440455689450E+00 3.79440455689450E+00
3.79440455689450E+00 0.00000000000000E+00 3.79440455689450E+00
3.79440455689450E+00 3.79440455689450E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.09259924303789E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.36609838549048E+00 5.36609838549048E+00 5.36609838549048E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.77859941050942E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.77859941050941E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.77859941050943E-05
Total energy (etotal) [Ha]= -2.35860149900204E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.10303E-05
Relative =-8.91647E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3586310115624 -2.359E+00 3.256E-05 2.942E-04
ETOT 2 -2.3586310818604 -7.030E-08 4.113E-09 1.274E-05
ETOT 3 -2.3586310869453 -5.085E-09 6.733E-10 4.442E-08
ETOT 4 -2.3586310869724 -2.710E-11 2.555E-11 1.057E-10
ETOT 5 -2.3586310869725 -7.372E-14 6.516E-13 8.178E-13
ETOT 6 -2.3586310869725 -5.329E-15 5.655E-14 1.834E-15
At SCF step 6 vres2 = 1.83E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.86281103E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.86281103E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -9.86281103E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7760422, 3.7760422, ]
- [ 3.7760422, 0.0000000, 3.7760422, ]
- [ 3.7760422, 3.7760422, 0.0000000, ]
lattice_lengths: [ 5.34013, 5.34013, 5.34013, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0768136E+02
convergence: {deltae: -5.329E-15, res2: 1.834E-15, residm: 5.655E-14, diffor: null, }
etotal : -2.35863109E+00
entropy : 0.00000000E+00
fermie : 2.93014056E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.86281103E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.86281103E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -9.86281103E-07, ]
pressure_GPa: 2.9017E-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 0.92064935
---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]
7.55208445780947E+00 7.55208445780947E+00 7.55208445780947E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77604222890473E+00 3.77604222890473E+00
3.77604222890473E+00 0.00000000000000E+00 3.77604222890473E+00
3.77604222890473E+00 3.77604222890473E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07681357835338E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34013013221061E+00 5.34013013221061E+00 5.34013013221061E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-9.86281102545585E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -9.86281102545613E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -9.86281102545613E-07
Total energy (etotal) [Ha]= -2.35863108697250E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.95880E-05
Relative =-1.25446E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.3586311058377 -2.359E+00 6.347E-10 1.927E-07
ETOT 2 -2.3586311058848 -4.702E-11 5.073E-12 8.400E-09
ETOT 3 -2.3586311058882 -3.393E-12 4.536E-13 2.808E-11
ETOT 4 -2.3586311058882 -7.105E-15 1.649E-14 6.829E-14
ETOT 5 -2.3586311058882 -1.465E-14 3.710E-16 5.316E-16
At SCF step 5 vres2 = 5.32E-16 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.65242361E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.65242361E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.65242361E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7765027, 3.7765027, ]
- [ 3.7765027, 0.0000000, 3.7765027, ]
- [ 3.7765027, 3.7765027, 0.0000000, ]
lattice_lengths: [ 5.34078, 5.34078, 5.34078, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0772076E+02
convergence: {deltae: -1.465E-14, res2: 5.316E-16, residm: 3.710E-16, diffor: null, }
etotal : -2.35863111E+00
entropy : 0.00000000E+00
fermie : 2.92874782E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.65242361E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.65242361E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.65242361E-08, ]
pressure_GPa: -7.8037E-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 0.92083772
---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]
7.55300549343894E+00 7.55300549343894E+00 7.55300549343894E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.77650274671947E+00 3.77650274671947E+00
3.77650274671947E+00 0.00000000000000E+00 3.77650274671947E+00
3.77650274671947E+00 3.77650274671947E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.07720760385913E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
5.34078140274992E+00 5.34078140274992E+00 5.34078140274992E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.65242360684037E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.65242360682140E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.65242360682682E-08
Total energy (etotal) [Ha]= -2.35863110588817E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.89157E-08
Relative =-8.01977E-09
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.6524E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.156E-18; max= 37.101E-17
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= 7.553005493439 7.553005493439 7.553005493439 bohr
= 3.996878363483 3.996878363483 3.996878363483 angstroms
prteigrs : about to open file tbase4_2o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.29287 Average Vxc (hartree)= -0.36957
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 3, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-0.11067 0.64002 0.69698
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: 4, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.69270921934108E-01
hartree : 3.92641908818659E-03
xc : -1.12003266025629E+00
Ewald energy : -2.73161185324630E+00
psp_core : 1.59966913958971E-02
local_psp : 1.79433341494372E-01
non_local_psp : 4.24814346194202E-01
internal : -2.35820279339582E+00
'-kT*entropy' : -4.28312492349631E-04
total_energy : -2.35863110588817E+00
total_energy_eV : -6.41816164064594E+01
band_energy : 3.80538664090507E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.65242361E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.65242361E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.65242361E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.8037E-04 GPa]
- sigma(1 1)= 7.80369836E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.80369836E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.80369836E-04 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.6023715142E+00 7.6023715142E+00 7.6023715142E+00 Bohr
acell2 7.5626997506E+00 7.5626997506E+00 7.5626997506E+00 Bohr
acell3 7.5543318618E+00 7.5543318618E+00 7.5543318618E+00 Bohr
acell4 7.5530054934E+00 7.5530054934E+00 7.5530054934E+00 Bohr
amu 2.69815390E+01
dilatmx 1.05000000E+00
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -2.3580436716E+00
etotal2 -2.3581560796E+00
etotal3 -2.3584281537E+00
etotal4 -2.3586311059E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk -1
ionmov 2
ixc -1012
jdtset 1 2 3 4
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -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
kpt3 -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
kpt4 -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 1.25000000E-01
-6.25000000E-02 5.00000000E-01 0.00000000E+00
-1.25000000E-01 -4.37500000E-01 0.00000000E+00
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.12500000E-01 0.00000000E+00
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -3.12500000E-01 1.25000000E-01
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
-6.25000000E-02 3.75000000E-01 0.00000000E+00
-1.25000000E-01 4.37500000E-01 0.00000000E+00
-1.87500000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 0.00000000E+00
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-1.25000000E-01 -4.37500000E-01 1.25000000E-01
-6.25000000E-02 -4.37500000E-01 1.87500000E-01
-3.12500000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.87500000E-01
-6.25000000E-02 -3.75000000E-01 2.50000000E-01
-6.25000000E-02 2.50000000E-01 0.00000000E+00
-1.25000000E-01 3.12500000E-01 0.00000000E+00
-1.87500000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 4.37500000E-01 0.00000000E+00
-3.12500000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 6.25000000E-02
-1.87500000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -4.37500000E-01 0.00000000E+00
-3.12500000E-01 -4.37500000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 1.25000000E-01
-1.87500000E-01 -4.37500000E-01 1.87500000E-01
-1.25000000E-01 -4.37500000E-01 2.50000000E-01
-6.25000000E-02 -4.37500000E-01 3.12500000E-01
-6.25000000E-02 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.87500000E-01 0.00000000E+00
-1.87500000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.12500000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 2 -2 2 -2 2 2 -2 -2 2
kptrlatt2 4 -4 4 -4 4 4 -4 -4 4
kptrlatt3 6 -6 6 -6 6 6 -6 -6 6
kptrlatt4 8 -8 8 -8 8 8 -8 -8 8
kptrlen1 1.52000000E+01
kptrlen2 3.04000000E+01
kptrlen3 4.56000000E+01
kptrlen4 6.08000000E+01
P mkmem1 2
P mkmem2 10
P mkmem3 28
P mkmem4 60
natom 1
nband1 3
nband2 3
nband3 3
nband4 3
ndtset 4
ngfft 15 15 15
nkpt1 2
nkpt2 10
nkpt3 28
nkpt4 60
nstep 10
nsym 48
ntime 10
ntypat 1
occ1 2.000034 1.333048 0.000150
2.000000 0.000306 0.000000
occ2 2.000000 0.000000 0.000000
2.000001 2.013713 0.000000
2.000000 0.001820 0.000000
2.000000 0.741556 0.000017
2.000000 0.004812 0.000000
2.000282 2.110043 0.005108
2.000242 0.471370 0.004673
2.011314 1.952546 0.004209
2.000000 0.000000 0.000000
2.000000 1.905956 0.000000
occ3 2.000000 0.000000 0.000000
2.000000 0.000100 0.000000
2.000000 0.000000 0.000000
2.000000 0.000280 0.000000
2.000004 2.002472 0.000000
2.000000 0.619602 0.000000
2.000000 2.140780 0.000000
2.000000 0.000009 0.000000
2.000000 0.005229 0.000000
2.000000 0.269397 0.000348
2.000000 1.200974 0.000000
2.000041 2.011308 0.000000
2.000004 1.779691 0.000471
2.000341 2.038448 0.000015
2.000000 0.004244 0.000329
2.000000 0.001895 0.001812
2.000041 1.338799 0.003800
2.010299 2.136265 0.003284
2.000000 0.000000 0.000000
2.000000 0.002924 0.000001
2.000004 1.850594 0.005260
2.029838 2.085036 0.313392
2.001722 1.494477 0.001330
2.008361 0.919422 0.043313
2.077759 1.860814 0.088381
2.000000 0.000000 0.000000
2.000000 0.000893 0.000000
2.000000 2.093129 0.000000
occ4 2.000000 0.000000 0.000000
2.000000 0.000043 0.000000
2.000000 0.000000 0.000000
2.000000 0.000000 0.000000
2.000000 0.974189 0.000000
2.000000 0.002535 0.000000
2.000000 0.002194 0.000000
2.000000 0.000000 0.000000
2.000000 0.000007 0.000000
2.000000 0.001880 0.000000
2.000006 2.000995 0.000000
2.000000 2.052906 0.000000
2.000000 2.052019 0.000000
2.000000 0.002902 0.000000
2.000000 0.395216 0.000000
2.000000 1.907174 0.000000
2.000000 0.000000 0.000000
2.000000 0.000467 0.000000
2.000000 0.004270 0.000009
2.000000 0.132334 0.001020
2.000000 2.127608 0.000000
2.000025 2.002677 0.000000
2.000002 2.117398 0.000000
2.000089 2.006538 0.000000
2.000000 0.026370 0.000016
2.000000 1.361309 0.000002
2.000007 2.139839 0.000006
2.000858 2.028176 0.000321
2.000000 0.000151 0.000010
2.000000 0.003322 0.000055
2.000000 0.009667 0.000276
2.000002 0.836111 0.004685
2.000301 1.992955 0.000304
2.000000 0.003850 0.000000
2.000000 0.663953 0.000000
2.000002 2.115826 0.000015
2.002221 2.052107 0.002609
2.000024 0.230562 0.002984
2.000281 1.916129 0.005132
2.005517 2.082543 0.001664
2.000001 0.004653 0.000093
2.000006 0.000016 0.005248
2.000086 0.139403 0.004633
2.002299 1.518590 0.003294
2.046821 2.140549 0.054449
2.064172 2.072589 0.547684
2.000000 0.000000 0.000000
2.000000 0.000023 0.000000
2.000000 0.001566 0.000026
2.000000 1.181120 0.005259
prtocc : prtvol=0, do not print more k-points.
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
strten1 -1.2037624226E-08 -1.2037624226E-08 -1.2037624226E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.4932708244E-07 2.4932708244E-07 2.4932708244E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 2.8851764479E-08 2.8851764479E-08 2.8851764479E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 2.6524236068E-08 2.6524236068E-08 2.6524236068E-08
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
tolvrs 1.00000000E-14
tsmear 5.00000000E-02 Hartree
typat 1
wtk1 0.75000 0.25000
wtk2 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk3 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
wtk4 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
- 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= 4.0 wall= 4.1
================================================================================
Calculation completed.
.Delivered 49 WARNINGs and 32 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.0 wall= 4.1
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