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Version 4.4.2 of ABINIT
(sequential version, prepared for a MacOSX computer)
Copyright (C) 1998-2004 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.
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 21 Apr 2005.
- input file -> alas_str.in
- output file -> alas_str.out
- root for input files -> alasi
- root for output files -> alaso
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 3 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 28 mpssoang= 3 mpw = 190
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 28
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.003 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.408 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 3 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 60 mpssoang= 3 mpw = 191
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 2.567 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.876 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 3 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 110 mpssoang= 3 mpw = 191
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 110
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 3.443 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.605 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 3 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 182 mpssoang= 3 mpw = 194
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 182
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 4.753 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.696 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 3 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 280 mpssoang= 3 mpw = 193
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 280
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 6.471 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 4.125 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 3 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 408 mpssoang= 3 mpw = 194
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 408
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 8.772 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.041 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0616530850E+01 1.0616530850E+01 1.0616530850E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
ionmov 3
ixc 3
jdtset 1 2 3 4 5 6
kpt1 -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
kpt2 -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
outvar1 : prtvol=0, do not print more k-points.
kpt3 -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
outvar1 : prtvol=0, do not print more k-points.
kpt4 -4.16666667E-02 -8.33333333E-02 0.00000000E+00
-4.16666667E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -1.25000000E-01 0.00000000E+00
-4.16666667E-02 -1.25000000E-01 4.16666667E-02
-4.16666667E-02 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.08333333E-01 0.00000000E+00
-4.16666667E-02 -2.08333333E-01 4.16666667E-02
-1.25000000E-01 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -1.66666667E-01 4.16666667E-02
-4.16666667E-02 -1.66666667E-01 8.33333333E-02
-4.16666667E-02 -3.33333333E-01 0.00000000E+00
-8.33333333E-02 -2.91666667E-01 0.00000000E+00
-4.16666667E-02 -2.91666667E-01 4.16666667E-02
-1.25000000E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 4.16666667E-02
-4.16666667E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.08333333E-01 0.00000000E+00
-1.25000000E-01 -2.08333333E-01 4.16666667E-02
-8.33333333E-02 -2.08333333E-01 8.33333333E-02
-4.16666667E-02 -2.08333333E-01 1.25000000E-01
-4.16666667E-02 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -3.75000000E-01 0.00000000E+00
-4.16666667E-02 -3.75000000E-01 4.16666667E-02
-1.25000000E-01 -3.33333333E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 4.16666667E-02
-4.16666667E-02 -3.33333333E-01 8.33333333E-02
-1.66666667E-01 -2.91666667E-01 0.00000000E+00
-1.25000000E-01 -2.91666667E-01 4.16666667E-02
-8.33333333E-02 -2.91666667E-01 8.33333333E-02
-4.16666667E-02 -2.91666667E-01 1.25000000E-01
-2.08333333E-01 -2.50000000E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 4.16666667E-02
-1.25000000E-01 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 -2.50000000E-01 1.25000000E-01
-4.16666667E-02 -2.50000000E-01 1.66666667E-01
-4.16666667E-02 5.00000000E-01 0.00000000E+00
-8.33333333E-02 -4.58333333E-01 0.00000000E+00
-4.16666667E-02 -4.58333333E-01 4.16666667E-02
-1.25000000E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 4.16666667E-02
-4.16666667E-02 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 4.16666667E-02
-8.33333333E-02 -3.75000000E-01 8.33333333E-02
-4.16666667E-02 -3.75000000E-01 1.25000000E-01
-2.08333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 4.16666667E-02
-1.25000000E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.25000000E-01
-4.16666667E-02 -3.33333333E-01 1.66666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt5 -3.57142857E-02 -7.14285714E-02 0.00000000E+00
-3.57142857E-02 -1.42857143E-01 0.00000000E+00
-7.14285714E-02 -1.07142857E-01 0.00000000E+00
-3.57142857E-02 -1.07142857E-01 3.57142857E-02
-3.57142857E-02 -2.14285714E-01 0.00000000E+00
-7.14285714E-02 -1.78571429E-01 0.00000000E+00
-3.57142857E-02 -1.78571429E-01 3.57142857E-02
-1.07142857E-01 -1.42857143E-01 0.00000000E+00
-7.14285714E-02 -1.42857143E-01 3.57142857E-02
-3.57142857E-02 -1.42857143E-01 7.14285714E-02
-3.57142857E-02 -2.85714286E-01 0.00000000E+00
-7.14285714E-02 -2.50000000E-01 0.00000000E+00
-3.57142857E-02 -2.50000000E-01 3.57142857E-02
-1.07142857E-01 -2.14285714E-01 0.00000000E+00
-7.14285714E-02 -2.14285714E-01 3.57142857E-02
-3.57142857E-02 -2.14285714E-01 7.14285714E-02
-1.42857143E-01 -1.78571429E-01 0.00000000E+00
-1.07142857E-01 -1.78571429E-01 3.57142857E-02
-7.14285714E-02 -1.78571429E-01 7.14285714E-02
-3.57142857E-02 -1.78571429E-01 1.07142857E-01
-3.57142857E-02 -3.57142857E-01 0.00000000E+00
-7.14285714E-02 -3.21428571E-01 0.00000000E+00
-3.57142857E-02 -3.21428571E-01 3.57142857E-02
-1.07142857E-01 -2.85714286E-01 0.00000000E+00
-7.14285714E-02 -2.85714286E-01 3.57142857E-02
-3.57142857E-02 -2.85714286E-01 7.14285714E-02
-1.42857143E-01 -2.50000000E-01 0.00000000E+00
-1.07142857E-01 -2.50000000E-01 3.57142857E-02
-7.14285714E-02 -2.50000000E-01 7.14285714E-02
-3.57142857E-02 -2.50000000E-01 1.07142857E-01
-1.78571429E-01 -2.14285714E-01 0.00000000E+00
-1.42857143E-01 -2.14285714E-01 3.57142857E-02
-1.07142857E-01 -2.14285714E-01 7.14285714E-02
-7.14285714E-02 -2.14285714E-01 1.07142857E-01
-3.57142857E-02 -2.14285714E-01 1.42857143E-01
-3.57142857E-02 -4.28571429E-01 0.00000000E+00
-7.14285714E-02 -3.92857143E-01 0.00000000E+00
-3.57142857E-02 -3.92857143E-01 3.57142857E-02
-1.07142857E-01 -3.57142857E-01 0.00000000E+00
-7.14285714E-02 -3.57142857E-01 3.57142857E-02
-3.57142857E-02 -3.57142857E-01 7.14285714E-02
-1.42857143E-01 -3.21428571E-01 0.00000000E+00
-1.07142857E-01 -3.21428571E-01 3.57142857E-02
-7.14285714E-02 -3.21428571E-01 7.14285714E-02
-3.57142857E-02 -3.21428571E-01 1.07142857E-01
-1.78571429E-01 -2.85714286E-01 0.00000000E+00
-1.42857143E-01 -2.85714286E-01 3.57142857E-02
-1.07142857E-01 -2.85714286E-01 7.14285714E-02
-7.14285714E-02 -2.85714286E-01 1.07142857E-01
-3.57142857E-02 -2.85714286E-01 1.42857143E-01
outvar1 : prtvol=0, do not print more k-points.
kpt6 -3.12500000E-02 -6.25000000E-02 0.00000000E+00
-3.12500000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -9.37500000E-02 0.00000000E+00
-3.12500000E-02 -9.37500000E-02 3.12500000E-02
-3.12500000E-02 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.56250000E-01 0.00000000E+00
-3.12500000E-02 -1.56250000E-01 3.12500000E-02
-9.37500000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -1.25000000E-01 3.12500000E-02
-3.12500000E-02 -1.25000000E-01 6.25000000E-02
-3.12500000E-02 -2.50000000E-01 0.00000000E+00
-6.25000000E-02 -2.18750000E-01 0.00000000E+00
-3.12500000E-02 -2.18750000E-01 3.12500000E-02
-9.37500000E-02 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 3.12500000E-02
-3.12500000E-02 -1.87500000E-01 6.25000000E-02
-1.25000000E-01 -1.56250000E-01 0.00000000E+00
-9.37500000E-02 -1.56250000E-01 3.12500000E-02
-6.25000000E-02 -1.56250000E-01 6.25000000E-02
-3.12500000E-02 -1.56250000E-01 9.37500000E-02
-3.12500000E-02 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -2.81250000E-01 0.00000000E+00
-3.12500000E-02 -2.81250000E-01 3.12500000E-02
-9.37500000E-02 -2.50000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 3.12500000E-02
-3.12500000E-02 -2.50000000E-01 6.25000000E-02
-1.25000000E-01 -2.18750000E-01 0.00000000E+00
-9.37500000E-02 -2.18750000E-01 3.12500000E-02
-6.25000000E-02 -2.18750000E-01 6.25000000E-02
-3.12500000E-02 -2.18750000E-01 9.37500000E-02
-1.56250000E-01 -1.87500000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 3.12500000E-02
-9.37500000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -1.87500000E-01 9.37500000E-02
-3.12500000E-02 -1.87500000E-01 1.25000000E-01
-3.12500000E-02 -3.75000000E-01 0.00000000E+00
-6.25000000E-02 -3.43750000E-01 0.00000000E+00
-3.12500000E-02 -3.43750000E-01 3.12500000E-02
-9.37500000E-02 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 3.12500000E-02
-3.12500000E-02 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -2.81250000E-01 0.00000000E+00
-9.37500000E-02 -2.81250000E-01 3.12500000E-02
-6.25000000E-02 -2.81250000E-01 6.25000000E-02
-3.12500000E-02 -2.81250000E-01 9.37500000E-02
-1.56250000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 3.12500000E-02
-9.37500000E-02 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 9.37500000E-02
-3.12500000E-02 -2.50000000E-01 1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen1 6.36991851E+01
kptrlen2 8.49322468E+01
kptrlen3 1.06165309E+02
kptrlen4 1.27398370E+02
kptrlen5 1.48631432E+02
kptrlen6 1.69864494E+02
kptopt 1
kptrlatt1 6 -6 6 -6 6 6 -6 -6 6
kptrlatt2 8 -8 8 -8 8 8 -8 -8 8
kptrlatt3 10-10 10 -10 10 10 -10-10 10
kptrlatt4 12-12 12 -12 12 12 -12-12 12
kptrlatt5 14-14 14 -14 14 14 -14-14 14
kptrlatt6 16-16 16 -16 16 16 -16-16 16
P mkmem1 28
P mkmem2 60
P mkmem3 110
P mkmem4 182
P mkmem5 280
P mkmem6 408
natom 2
nband1 5
nband2 5
nband3 5
nband4 5
nband5 5
nband6 5
ndtset 6
ngfft 16 16 16
nkpt1 28
nkpt2 60
nkpt3 110
nkpt4 182
nkpt5 280
nkpt6 408
nstep 100
nsym 24
ntime 100
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 0.000000
optcell 2
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe 1.00000000E-14 Hartree
tolmxf 5.00000000E-06
typat 1 2
wtk1 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
wtk2 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
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
outvar1 : prtvol=0, do not print more k-points.
wtk4 0.00347 0.00347 0.00347 0.00694 0.00347 0.00347
0.00694 0.00347 0.00694 0.00694 0.00347 0.00347
0.00694 0.00347 0.00694 0.00694 0.00347 0.00694
0.00694 0.00694 0.00347 0.00347 0.00694 0.00347
0.00694 0.00694 0.00347 0.00694 0.00694 0.00694
0.00347 0.00694 0.00694 0.00694 0.00694 0.00347
0.00347 0.00694 0.00347 0.00694 0.00694 0.00347
0.00694 0.00694 0.00694 0.00347 0.00694 0.00694
0.00694 0.00694
outvar1 : prtvol=0, do not print more k-points.
wtk5 0.00219 0.00219 0.00219 0.00437 0.00219 0.00219
0.00437 0.00219 0.00437 0.00437 0.00219 0.00219
0.00437 0.00219 0.00437 0.00437 0.00219 0.00437
0.00437 0.00437 0.00219 0.00219 0.00437 0.00219
0.00437 0.00437 0.00219 0.00437 0.00437 0.00437
0.00219 0.00437 0.00437 0.00437 0.00437 0.00219
0.00219 0.00437 0.00219 0.00437 0.00437 0.00219
0.00437 0.00437 0.00437 0.00219 0.00437 0.00437
0.00437 0.00437
outvar1 : prtvol=0, do not print more k-points.
wtk6 0.00146 0.00146 0.00146 0.00293 0.00146 0.00146
0.00293 0.00146 0.00293 0.00293 0.00146 0.00146
0.00293 0.00146 0.00293 0.00293 0.00146 0.00293
0.00293 0.00293 0.00146 0.00146 0.00293 0.00146
0.00293 0.00293 0.00146 0.00293 0.00293 0.00293
0.00146 0.00293 0.00293 0.00293 0.00293 0.00146
0.00146 0.00293 0.00146 0.00293 0.00293 0.00146
0.00293 0.00293 0.00293 0.00146 0.00293 0.00293
0.00293 0.00293
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4045065459E+00 1.4045065459E+00 1.4045065459E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6541327125E+00 2.6541327125E+00 2.6541327125E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01657
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../Psps/13al.pspnc
- pspatm: opening atomic psp file ../../Psps/13al.pspnc
Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm: epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../Psps/33as.pspnc
- pspatm: opening atomic psp file ../../Psps/33as.pspnc
Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm: epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.19418814E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
P newkpt: treating 5 bands with npw= 186 for ikpt= 2
P newkpt: treating 5 bands with npw= 180 for ikpt= 3
P newkpt: treating 5 bands with npw= 185 for ikpt= 4
P newkpt: treating 5 bands with npw= 178 for ikpt= 5
P newkpt: treating 5 bands with npw= 185 for ikpt= 6
P newkpt: treating 5 bands with npw= 182 for ikpt= 7
P newkpt: treating 5 bands with npw= 186 for ikpt= 8
P newkpt: treating 5 bands with npw= 187 for ikpt= 9
P newkpt: treating 5 bands with npw= 185 for ikpt= 10
P newkpt: treating 5 bands with npw= 186 for ikpt= 11
P newkpt: treating 5 bands with npw= 183 for ikpt= 12
P newkpt: treating 5 bands with npw= 186 for ikpt= 13
P newkpt: treating 5 bands with npw= 187 for ikpt= 14
P newkpt: treating 5 bands with npw= 188 for ikpt= 15
P newkpt: treating 5 bands with npw= 190 for ikpt= 16
P newkpt: treating 5 bands with npw= 190 for ikpt= 17
P newkpt: treating 5 bands with npw= 184 for ikpt= 18
P newkpt: treating 5 bands with npw= 178 for ikpt= 19
P newkpt: treating 5 bands with npw= 184 for ikpt= 20
P newkpt: treating 5 bands with npw= 184 for ikpt= 21
P newkpt: treating 5 bands with npw= 184 for ikpt= 22
P newkpt: treating 5 bands with npw= 190 for ikpt= 23
P newkpt: treating 5 bands with npw= 189 for ikpt= 24
P newkpt: treating 5 bands with npw= 188 for ikpt= 25
P newkpt: treating 5 bands with npw= 172 for ikpt= 26
P newkpt: treating 5 bands with npw= 180 for ikpt= 27
P newkpt: treating 5 bands with npw= 177 for ikpt= 28
setup2: Arith. and geom. avg. npw (full set) are 185.065 185.022
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129841416981 -1.013E+01 1.064E-02 3.293E+00 0.000E+00 0.000E+00
ETOT 2 -10.136640538642 -6.799E-03 5.313E-05 1.112E-01 5.073E-29 5.073E-29
ETOT 3 -10.136840004258 -1.995E-04 2.005E-05 1.154E-02 5.073E-29 0.000E+00
ETOT 4 -10.136856904569 -1.690E-05 7.908E-07 6.617E-04 2.972E-31 2.972E-31
ETOT 5 -10.136854974976 1.930E-06 3.049E-08 2.653E-03 4.062E-30 3.963E-30
ETOT 6 -10.136857242934 -2.268E-06 6.697E-08 5.800E-04 3.963E-30 9.907E-32
ETOT 7 -10.136857740573 -4.976E-07 5.845E-08 1.639E-05 2.972E-31 1.981E-31
ETOT 8 -10.136857756964 -1.639E-08 8.636E-10 1.655E-06 1.981E-31 0.000E+00
ETOT 9 -10.136857758284 -1.320E-09 2.539E-10 2.120E-08 7.430E-32 7.430E-32
ETOT 10 -10.136857758296 -1.215E-11 6.859E-12 3.840E-09 7.430E-32 0.000E+00
ETOT 11 -10.136857758297 -4.974E-13 1.688E-12 2.368E-09 0.000E+00 0.000E+00
ETOT 12 -10.136857758299 -1.847E-12 1.075E-13 2.985E-10 0.000E+00 0.000E+00
ETOT 13 -10.136857758299 -2.292E-13 3.348E-14 8.154E-13 0.000E+00 0.000E+00
ETOT 14 -10.136857758299 -3.020E-14 1.562E-15 5.331E-14 4.954E-32 4.954E-32
ETOT 15 -10.136857758299 5.151E-14 2.994E-16 3.374E-14 4.954E-32 0.000E+00
ETOT 16 -10.136857758299 -7.461E-14 2.317E-17 4.702E-15 0.000E+00 0.000E+00
ETOT 17 -10.136857758299 2.132E-14 5.390E-18 9.962E-17 0.000E+00 0.000E+00
ETOT 18 -10.136857758299 1.954E-14 3.751E-19 3.208E-17 0.000E+00 0.000E+00
ETOT 19 -10.136857758299 -9.770E-14 7.090E-20 2.501E-18 8.669E-32 8.669E-32
ETOT 20 -10.136857758299 1.190E-13 5.377E-21 2.278E-19 8.669E-32 0.000E+00
ETOT 21 -10.136857758299 -4.974E-14 1.034E-21 9.889E-20 0.000E+00 0.000E+00
ETOT 22 -10.136857758299 1.776E-15 8.828E-23 1.027E-20 0.000E+00 0.000E+00
ETOT 23 -10.136857758299 4.796E-14 1.750E-23 9.776E-23 0.000E+00 0.000E+00
ETOT 24 -10.136857758299 5.329E-15 1.566E-24 8.265E-24 0.000E+00 0.000E+00
ETOT 25 -10.136857758299 5.329E-15 2.647E-25 6.077E-25 0.000E+00 0.000E+00
At SCF step 25, etot is converged :
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.68422628E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.68422628E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.68422628E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00
rprim= 1.2547695792E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -4.9472229768E-34 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -1.2547695792E-17
ucvol= 2.9914922835E+02 Bohr^3
lengths= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65413271250000E+00 2.65413271250000E+00 2.65413271250000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 0, total energy= -1.01368577582989E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136863773575 -1.014E+01 1.347E-07 3.935E-04 0.000E+00 0.000E+00
ETOT 2 -10.136864449089 -6.755E-07 1.035E-09 2.392E-05 0.000E+00 0.000E+00
ETOT 3 -10.136864468078 -1.899E-08 6.912E-10 2.057E-05 4.951E-32 4.951E-32
ETOT 4 -10.136864490892 -2.281E-08 7.587E-10 2.008E-06 1.485E-31 9.902E-32
ETOT 5 -10.136864492898 -2.007E-09 1.258E-10 1.993E-07 2.228E-31 1.238E-31
ETOT 6 -10.136864493032 -1.335E-10 1.380E-11 1.714E-08 1.238E-31 0.000E+00
ETOT 7 -10.136864493046 -1.373E-11 3.847E-12 5.253E-10 0.000E+00 0.000E+00
ETOT 8 -10.136864493046 -6.999E-13 2.433E-13 1.033E-10 0.000E+00 0.000E+00
ETOT 9 -10.136864493046 -1.670E-13 4.104E-14 4.722E-11 0.000E+00 0.000E+00
ETOT 10 -10.136864493046 3.197E-14 5.488E-15 5.948E-12 0.000E+00 0.000E+00
ETOT 11 -10.136864493047 -5.684E-14 1.943E-15 7.911E-15 0.000E+00 0.000E+00
ETOT 12 -10.136864493047 -1.776E-14 5.160E-17 7.641E-16 0.000E+00 0.000E+00
ETOT 13 -10.136864493046 1.332E-13 1.431E-17 2.674E-16 0.000E+00 0.000E+00
ETOT 14 -10.136864493047 -1.066E-13 4.681E-19 2.541E-17 0.000E+00 0.000E+00
ETOT 15 -10.136864493046 7.638E-14 1.242E-19 3.832E-19 0.000E+00 0.000E+00
ETOT 16 -10.136864493046 -6.217E-14 4.145E-21 1.756E-19 0.000E+00 0.000E+00
ETOT 17 -10.136864493046 4.974E-14 1.186E-21 9.589E-21 0.000E+00 0.000E+00
ETOT 18 -10.136864493047 -5.862E-14 3.798E-23 6.841E-21 0.000E+00 0.000E+00
ETOT 19 -10.136864493047 -3.197E-14 1.481E-23 1.131E-21 5.261E-32 5.261E-32
ETOT 20 -10.136864493046 8.882E-14 2.904E-25 1.254E-23 5.261E-32 0.000E+00
ETOT 21 -10.136864493046 3.553E-15 8.109E-26 1.204E-23 0.000E+00 0.000E+00
ETOT 22 -10.136864493046 -4.086E-14 2.228E-27 8.000E-25 0.000E+00 0.000E+00
ETOT 23 -10.136864493046 -1.421E-14 9.838E-28 6.949E-26 0.000E+00 0.000E+00
ETOT 24 -10.136864493046 1.421E-14 1.453E-29 6.133E-27 0.000E+00 0.000E+00
ETOT 25 -10.136864493046 -1.421E-14 5.046E-30 1.226E-27 0.000E+00 0.000E+00
ETOT 26 -10.136864493046 1.776E-15 1.458E-30 9.744E-28 0.000E+00 0.000E+00
ETOT 27 -10.136864493046 0.000E+00 1.290E-30 1.580E-28 0.000E+00 0.000E+00
At SCF step 27, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.28527592E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.28527592E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.28527592E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5108140133E+00 7.5108140133E+00 7.5108140133E+00
rprim= -1.0488133973E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -3.1353397614E-18 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 1.0821146887E-18
ucvol= 2.9960290899E+02 Bohr^3
lengths= 7.5108140133E+00 7.5108140133E+00 7.5108140133E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65547376052337E+00 2.65547376052337E+00 2.65547376052337E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 1, total energy= -1.01368644930465E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136865907868 -1.014E+01 1.154E-07 4.452E-03 4.943E-32 4.943E-32
ETOT 2 -10.136873270571 -7.363E-06 6.307E-09 3.833E-04 6.426E-31 5.931E-31
ETOT 3 -10.136873793172 -5.226E-07 1.892E-08 2.342E-04 7.908E-31 1.977E-31
ETOT 4 -10.136874055284 -2.621E-07 1.039E-08 1.877E-05 3.460E-31 1.483E-31
ETOT 5 -10.136874076238 -2.095E-08 8.798E-10 2.279E-06 1.483E-31 0.000E+00
ETOT 6 -10.136874077754 -1.516E-09 1.932E-10 1.759E-07 0.000E+00 0.000E+00
ETOT 7 -10.136874077913 -1.587E-10 2.707E-11 6.777E-09 0.000E+00 0.000E+00
ETOT 8 -10.136874077923 -9.365E-12 2.791E-12 1.610E-09 0.000E+00 0.000E+00
ETOT 9 -10.136874077925 -2.828E-12 3.202E-13 4.455E-10 0.000E+00 0.000E+00
ETOT 10 -10.136874077926 -2.363E-13 5.986E-14 5.186E-11 0.000E+00 0.000E+00
ETOT 11 -10.136874077926 -6.217E-14 1.195E-14 7.700E-14 1.483E-31 1.483E-31
ETOT 12 -10.136874077926 -1.599E-14 5.204E-16 7.276E-15 1.483E-31 0.000E+00
ETOT 13 -10.136874077926 7.283E-14 1.126E-16 5.406E-15 0.000E+00 0.000E+00
ETOT 14 -10.136874077926 -4.796E-14 5.465E-18 5.160E-16 0.000E+00 0.000E+00
ETOT 15 -10.136874077926 -3.197E-14 1.236E-18 7.910E-18 0.000E+00 0.000E+00
ETOT 16 -10.136874077926 5.329E-15 5.320E-20 2.037E-18 0.000E+00 0.000E+00
ETOT 17 -10.136874077926 8.704E-14 1.379E-20 1.412E-19 0.000E+00 0.000E+00
ETOT 18 -10.136874077926 -5.151E-14 5.704E-22 9.596E-21 0.000E+00 0.000E+00
ETOT 19 -10.136874077926 1.243E-14 1.567E-22 2.780E-21 0.000E+00 0.000E+00
ETOT 20 -10.136874077926 -3.553E-15 5.683E-24 1.155E-22 0.000E+00 0.000E+00
ETOT 21 -10.136874077926 2.132E-14 1.486E-24 7.380E-24 0.000E+00 0.000E+00
ETOT 22 -10.136874077926 -2.309E-14 4.695E-26 6.924E-24 0.000E+00 0.000E+00
ETOT 23 -10.136874077926 8.882E-15 1.221E-26 8.569E-26 9.886E-32 9.886E-32
ETOT 24 -10.136874077926 -1.421E-14 3.814E-28 9.605E-26 9.886E-32 0.000E+00
ETOT 25 -10.136874077926 7.105E-15 8.053E-29 5.593E-27 0.000E+00 0.000E+00
ETOT 26 -10.136874077926 0.000E+00 2.318E-30 2.908E-28 0.000E+00 0.000E+00
At SCF step 26, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.64019998E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.64019998E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64019998E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5235323421E+00 7.5235323421E+00 7.5235323421E+00
rprim= -3.6481622259E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.1759540915E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 7.1760245003E-17
ucvol= 3.0112747250E+02 Bohr^3
lengths= 7.5235323421E+00 7.5235323421E+00 7.5235323421E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65997036879305E+00 2.65997036879305E+00 2.65997036879305E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 2, total energy= -1.01368740779256E+01 Ha.
BROYDEN STEP NUMBER 3 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136874078648 -1.014E+01 5.812E-11 1.818E-06 0.000E+00 0.000E+00
ETOT 2 -10.136874081555 -2.907E-09 2.824E-12 1.955E-07 0.000E+00 0.000E+00
ETOT 3 -10.136874081867 -3.121E-10 1.132E-11 9.575E-08 0.000E+00 0.000E+00
ETOT 4 -10.136874081974 -1.071E-10 4.794E-12 6.958E-09 0.000E+00 0.000E+00
ETOT 5 -10.136874081983 -8.590E-12 3.020E-13 9.306E-10 0.000E+00 0.000E+00
ETOT 6 -10.136874081983 -6.022E-13 8.655E-14 6.769E-11 0.000E+00 0.000E+00
ETOT 7 -10.136874081983 -1.421E-14 8.397E-15 2.948E-12 0.000E+00 0.000E+00
ETOT 8 -10.136874081983 -1.066E-13 1.119E-15 7.858E-13 0.000E+00 0.000E+00
ETOT 9 -10.136874081983 6.928E-14 1.103E-16 1.570E-13 0.000E+00 0.000E+00
ETOT 10 -10.136874081983 1.599E-14 2.289E-17 1.734E-14 0.000E+00 0.000E+00
ETOT 11 -10.136874081984 -1.119E-13 3.439E-18 3.061E-17 0.000E+00 0.000E+00
ETOT 12 -10.136874081983 1.403E-13 1.986E-19 3.020E-18 0.000E+00 0.000E+00
ETOT 13 -10.136874081983 -2.665E-14 3.680E-20 2.869E-18 0.000E+00 0.000E+00
ETOT 14 -10.136874081983 -7.816E-14 2.347E-21 2.697E-19 0.000E+00 0.000E+00
ETOT 15 -10.136874081983 1.421E-14 4.896E-22 4.623E-21 0.000E+00 0.000E+00
ETOT 16 -10.136874081983 5.151E-14 2.489E-23 8.416E-22 0.000E+00 0.000E+00
ETOT 17 -10.136874081983 -7.638E-14 6.135E-24 5.577E-23 0.000E+00 0.000E+00
ETOT 18 -10.136874081983 4.974E-14 2.921E-25 3.317E-24 0.000E+00 0.000E+00
ETOT 19 -10.136874081983 1.776E-15 7.434E-26 1.526E-24 0.000E+00 0.000E+00
ETOT 20 -10.136874081983 -8.882E-15 3.235E-27 8.750E-26 0.000E+00 0.000E+00
At SCF step 20, etot is converged :
for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22572680E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22572680E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22572680E-09 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5232751513E+00 7.5232751513E+00 7.5232751513E+00
rprim= -5.2168239064E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.7583366304E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 2.8167299049E-17
ucvol= 3.0109659156E+02 Bohr^3
lengths= 7.5232751513E+00 7.5232751513E+00 7.5232751513E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65987943810640E+00 2.65987943810640E+00 2.65987943810640E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 3, total energy= -1.01368740819834E+01 Ha.
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.2257E-07 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.3565E-29; max= 3.2349E-27
-0.0833 -0.1667 0.0000 1 3.23487E-27 kpt; spin; max resid(k); each band:
3.10E-29 1.03E-29 1.78E-31 3.24E-30 3.23E-27
-0.0833 -0.3333 0.0000 1 2.82171E-29 kpt; spin; max resid(k); each band:
2.82E-29 1.19E-29 1.06E-31 8.26E-30 2.76E-29
-0.1667 -0.2500 0.0000 1 1.91765E-29 kpt; spin; max resid(k); each band:
1.92E-29 1.26E-29 3.99E-30 9.89E-32 1.46E-29
-0.0833 -0.2500 0.0833 1 3.75496E-29 kpt; spin; max resid(k); each band:
2.14E-29 1.10E-29 7.02E-30 1.56E-30 3.75E-29
-0.0833 0.5000 0.0000 1 3.02998E-29 kpt; spin; max resid(k); each band:
2.16E-29 7.83E-30 8.06E-30 5.74E-31 3.03E-29
-0.1667 -0.4167 0.0000 1 1.88571E-29 kpt; spin; max resid(k); each band:
1.89E-29 8.75E-30 6.53E-30 7.13E-31 1.76E-29
-0.0833 -0.4167 0.0833 1 2.37195E-29 kpt; spin; max resid(k); each band:
1.84E-29 8.66E-30 9.60E-30 4.85E-31 2.37E-29
-0.2500 -0.3333 0.0000 1 1.73526E-29 kpt; spin; max resid(k); each band:
1.74E-29 1.05E-29 2.48E-30 6.47E-31 1.71E-29
-0.1667 -0.3333 0.0833 1 2.77404E-29 kpt; spin; max resid(k); each band:
1.61E-29 1.02E-29 6.17E-30 8.27E-31 2.77E-29
-0.0833 -0.3333 0.1667 1 2.78333E-29 kpt; spin; max resid(k); each band:
1.24E-29 7.61E-30 3.38E-30 2.93E-30 2.78E-29
-0.0833 0.3333 0.0000 1 2.77866E-29 kpt; spin; max resid(k); each band:
2.52E-29 1.12E-29 5.99E-30 5.25E-31 2.78E-29
-0.1667 0.4167 0.0000 1 1.90465E-29 kpt; spin; max resid(k); each band:
1.35E-29 5.97E-30 6.40E-30 6.67E-31 1.90E-29
-0.2500 0.5000 0.0000 1 1.11007E-29 kpt; spin; max resid(k); each band:
1.11E-29 5.54E-30 4.12E-30 5.40E-31 1.05E-29
-0.1667 0.5000 0.0833 1 1.97626E-29 kpt; spin; max resid(k); each band:
1.00E-29 4.67E-30 6.07E-30 2.28E-30 1.98E-29
-0.3333 -0.4167 0.0000 1 1.58431E-29 kpt; spin; max resid(k); each band:
1.49E-29 6.84E-30 1.38E-30 4.64E-31 1.58E-29
-0.2500 -0.4167 0.0833 1 1.54038E-29 kpt; spin; max resid(k); each band:
1.21E-29 6.32E-30 3.13E-30 3.09E-30 1.54E-29
-0.1667 -0.4167 0.1667 1 5.39447E-29 kpt; spin; max resid(k); each band:
6.04E-30 3.99E-30 5.75E-30 5.40E-30 5.39E-29
-0.0833 -0.4167 0.2500 1 1.30172E-29 kpt; spin; max resid(k); each band:
9.22E-30 2.76E-30 3.97E-30 4.79E-30 1.30E-29
-0.0833 0.1667 0.0000 1 2.72021E-29 kpt; spin; max resid(k); each band:
2.72E-29 1.11E-29 2.76E-30 9.13E-32 2.46E-29
-0.1667 0.2500 0.0000 1 2.57104E-29 kpt; spin; max resid(k); each band:
2.11E-29 9.65E-30 3.77E-30 6.95E-31 2.57E-29
-0.2500 0.3333 0.0000 1 1.21801E-29 kpt; spin; max resid(k); each band:
1.22E-29 4.93E-30 5.06E-30 6.67E-31 1.06E-29
-0.3333 0.4167 0.0000 1 1.01336E-29 kpt; spin; max resid(k); each band:
9.07E-30 2.96E-30 2.88E-30 5.02E-31 1.01E-29
-0.4167 0.5000 0.0000 1 1.40545E-29 kpt; spin; max resid(k); each band:
1.01E-29 1.88E-30 8.50E-31 4.02E-31 1.41E-29
-0.3333 0.5000 0.0833 1 1.62965E-29 kpt; spin; max resid(k); each band:
7.17E-30 2.69E-30 1.15E-30 4.19E-30 1.63E-29
-0.2500 0.5000 0.1667 1 1.60468E-29 kpt; spin; max resid(k); each band:
5.79E-30 9.76E-31 2.87E-30 8.75E-30 1.60E-29
-0.0833 0.0000 0.0000 1 3.84054E-29 kpt; spin; max resid(k); each band:
3.84E-29 6.84E-30 2.50E-31 2.68E-31 3.19E-29
-0.2500 0.0000 0.0000 1 2.90726E-29 kpt; spin; max resid(k); each band:
2.91E-29 1.25E-29 1.34E-31 1.19E-31 2.56E-29
-0.4167 0.0000 0.0000 1 2.92439E-29 kpt; spin; max resid(k); each band:
2.58E-29 1.01E-29 4.48E-31 4.61E-31 2.92E-29
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654589379 1.40450654589379 1.40450654589379
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 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
2 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= 7.523275151295 7.523275151295 7.523275151295 bohr
= 3.981145760643 3.981145760643 3.981145760643 angstroms
Fermi (or HOMO) energy (hartree) = 0.08156 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01762 0.06564 0.06948 0.20102
kpt# 2, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32326 -0.07050 0.05063 0.05092 0.18462
kpt# 3, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33400 -0.02222 0.04388 0.04466 0.19101
kpt# 4, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32827 -0.04575 0.02616 0.05995 0.20900
kpt# 5, nband= 5, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12079 0.03562 0.04859 0.17433
kpt# 6, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30853 -0.09153 0.01577 0.03525 0.18673
kpt# 7, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10811 0.01133 0.04368 0.19729
kpt# 8, nband= 5, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31627 -0.06011 0.01977 0.02586 0.16735
kpt# 9, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07372 0.00394 0.03296 0.19355
kpt# 10, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08989 -0.01740 0.04106 0.21652
kpt# 11, nband= 5, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09375 0.03412 0.05970 0.18021
kpt# 12, nband= 5, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29714 -0.11523 -0.00240 0.04239 0.19013
kpt# 13, nband= 5, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29383 -0.10390 -0.01892 0.02360 0.17003
kpt# 14, nband= 5, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29281 -0.11113 -0.01774 0.02617 0.19722
kpt# 15, nband= 5, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29724 -0.09279 0.00222 0.01232 0.14832
kpt# 16, nband= 5, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29484 -0.09615 -0.01450 0.01096 0.17484
kpt# 17, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10138 -0.03158 0.01140 0.22109
kpt# 18, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28695 -0.10552 -0.04292 0.01750 0.18921
kpt# 19, nband= 5, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord)
-0.34057 -0.01371 0.04954 0.07682 0.19660
kpt# 20, nband= 5, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord)
-0.31770 -0.07064 0.00295 0.06183 0.20873
kpt# 21, nband= 5, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord)
-0.29495 -0.10120 -0.03481 0.03870 0.18747
kpt# 22, nband= 5, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord)
-0.28416 -0.10809 -0.04158 0.01742 0.15932
kpt# 23, nband= 5, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord)
-0.28358 -0.11356 -0.00688 0.00530 0.13747
kpt# 24, nband= 5, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord)
-0.28300 -0.10991 -0.02578 -0.00008 0.16431
kpt# 25, nband= 5, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord)
-0.28252 -0.10568 -0.03827 -0.00985 0.21376
kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord)
-0.35386 0.05468 0.08156 0.08156 0.17536
kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.33453 -0.04252 0.06632 0.06632 0.17393
kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord)
-0.30798 -0.11299 0.05507 0.05507 0.15849
,Min el dens= 2.7751E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0226E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2728E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
, next max= 9.2728E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94468974944448E+00
Hartree energy = 8.04683836999798E-01
XC energy =-4.34458395952000E+00
Ewald energy =-8.45636963102421E+00
PspCore energy = 7.28732306535048E-01
Loc. psp. energy=-2.41951863260732E+00
NL psp energy= 6.05492248188765E-01
>>>>>>>>> Etotal=-1.01368740819834E+01
Other information on the energy :
Total energy(eV)=-2.75838378272936E+02 ; Band energy (Ha)= -7.1631430321E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22572680E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22572680E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22572680E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.6062E-05 GPa]
- sigma(1 1)= -3.60621229E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.60621229E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.60621229E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01657
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
P newkpt: treating 5 bands with npw= 182 for ikpt= 2
P newkpt: treating 5 bands with npw= 174 for ikpt= 3
P newkpt: treating 5 bands with npw= 179 for ikpt= 4
P newkpt: treating 5 bands with npw= 184 for ikpt= 5
P newkpt: treating 5 bands with npw= 183 for ikpt= 6
P newkpt: treating 5 bands with npw= 187 for ikpt= 7
P newkpt: treating 5 bands with npw= 180 for ikpt= 8
P newkpt: treating 5 bands with npw= 182 for ikpt= 9
P newkpt: treating 5 bands with npw= 185 for ikpt= 10
P newkpt: treating 5 bands with npw= 178 for ikpt= 11
P newkpt: treating 5 bands with npw= 184 for ikpt= 12
P newkpt: treating 5 bands with npw= 181 for ikpt= 13
P newkpt: treating 5 bands with npw= 189 for ikpt= 14
P newkpt: treating 5 bands with npw= 185 for ikpt= 15
P newkpt: treating 5 bands with npw= 184 for ikpt= 16
P newkpt: treating 5 bands with npw= 185 for ikpt= 17
P newkpt: treating 5 bands with npw= 184 for ikpt= 18
P newkpt: treating 5 bands with npw= 183 for ikpt= 19
P newkpt: treating 5 bands with npw= 186 for ikpt= 20
P newkpt: treating 5 bands with npw= 182 for ikpt= 21
P newkpt: treating 5 bands with npw= 180 for ikpt= 22
P newkpt: treating 5 bands with npw= 184 for ikpt= 23
P newkpt: treating 5 bands with npw= 184 for ikpt= 24
P newkpt: treating 5 bands with npw= 186 for ikpt= 25
P newkpt: treating 5 bands with npw= 186 for ikpt= 26
P newkpt: treating 5 bands with npw= 187 for ikpt= 27
P newkpt: treating 5 bands with npw= 184 for ikpt= 28
P newkpt: treating 5 bands with npw= 185 for ikpt= 29
P newkpt: treating 5 bands with npw= 186 for ikpt= 30
P newkpt: treating 5 bands with npw= 188 for ikpt= 31
P newkpt: treating 5 bands with npw= 188 for ikpt= 32
P newkpt: treating 5 bands with npw= 184 for ikpt= 33
P newkpt: treating 5 bands with npw= 184 for ikpt= 34
P newkpt: treating 5 bands with npw= 186 for ikpt= 35
P newkpt: treating 5 bands with npw= 181 for ikpt= 36
P newkpt: treating 5 bands with npw= 182 for ikpt= 37
P newkpt: treating 5 bands with npw= 188 for ikpt= 38
P newkpt: treating 5 bands with npw= 185 for ikpt= 39
P newkpt: treating 5 bands with npw= 187 for ikpt= 40
P newkpt: treating 5 bands with npw= 191 for ikpt= 41
P newkpt: treating 5 bands with npw= 190 for ikpt= 42
P newkpt: treating 5 bands with npw= 190 for ikpt= 43
P newkpt: treating 5 bands with npw= 190 for ikpt= 44
P newkpt: treating 5 bands with npw= 187 for ikpt= 45
P newkpt: treating 5 bands with npw= 185 for ikpt= 46
P newkpt: treating 5 bands with npw= 174 for ikpt= 47
P newkpt: treating 5 bands with npw= 182 for ikpt= 48
P newkpt: treating 5 bands with npw= 184 for ikpt= 49
P newkpt: treating 5 bands with npw= 182 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 184.871 184.831
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129702527563 -1.013E+01 2.039E-02 3.286E+00 0.000E+00 0.000E+00
ETOT 2 -10.136636501965 -6.934E-03 2.134E-05 1.144E-01 3.804E-29 3.804E-29
ETOT 3 -10.136841226261 -2.047E-04 1.190E-05 1.177E-02 4.121E-29 9.511E-30
ETOT 4 -10.136858423487 -1.720E-05 8.275E-07 6.812E-04 9.709E-30 1.981E-31
ETOT 5 -10.136856293429 2.130E-06 3.755E-08 2.822E-03 2.576E-30 2.378E-30
ETOT 6 -10.136858747611 -2.454E-06 6.360E-08 6.151E-04 2.378E-30 0.000E+00
ETOT 7 -10.136859283214 -5.356E-07 5.893E-08 1.595E-05 5.944E-31 5.944E-31
ETOT 8 -10.136859298977 -1.576E-08 1.060E-09 1.672E-06 5.944E-31 0.000E+00
ETOT 9 -10.136859300282 -1.305E-09 4.871E-10 2.167E-08 0.000E+00 0.000E+00
ETOT 10 -10.136859300295 -1.281E-11 2.749E-11 3.948E-09 0.000E+00 0.000E+00
ETOT 11 -10.136859300295 -3.055E-13 3.135E-12 2.586E-09 0.000E+00 0.000E+00
ETOT 12 -10.136859300297 -2.020E-12 7.118E-13 3.388E-10 0.000E+00 0.000E+00
ETOT 13 -10.136859300297 -2.540E-13 6.342E-14 7.955E-13 0.000E+00 0.000E+00
ETOT 14 -10.136859300297 7.283E-14 1.096E-14 4.826E-14 0.000E+00 0.000E+00
ETOT 15 -10.136859300297 -5.507E-14 7.636E-16 6.149E-15 0.000E+00 0.000E+00
ETOT 16 -10.136859300297 3.908E-14 1.439E-16 2.399E-15 0.000E+00 0.000E+00
ETOT 17 -10.136859300297 -7.283E-14 9.751E-18 1.756E-16 0.000E+00 0.000E+00
ETOT 18 -10.136859300297 3.197E-14 2.101E-18 6.652E-18 0.000E+00 0.000E+00
ETOT 19 -10.136859300297 1.954E-14 1.123E-19 1.672E-18 0.000E+00 0.000E+00
ETOT 20 -10.136859300297 -5.329E-14 2.584E-20 2.148E-19 0.000E+00 0.000E+00
ETOT 21 -10.136859300297 1.421E-14 1.349E-21 3.967E-21 0.000E+00 0.000E+00
ETOT 22 -10.136859300297 -8.882E-15 3.076E-22 5.981E-22 0.000E+00 0.000E+00
ETOT 23 -10.136859300297 0.000E+00 1.536E-23 6.022E-23 0.000E+00 0.000E+00
At SCF step 23, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.68316364E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.68316364E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.68316364E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00
rprim= 1.2547695792E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -4.9472229768E-34 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -1.2547695792E-17
ucvol= 2.9914922835E+02 Bohr^3
lengths= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65413271250000E+00 2.65413271250000E+00 2.65413271250000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 0, total energy= -1.01368593002973E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136865318794 -1.014E+01 1.729E-08 3.931E-04 0.000E+00 0.000E+00
ETOT 2 -10.136865991050 -6.723E-07 5.867E-10 2.476E-05 1.485E-31 1.485E-31
ETOT 3 -10.136866012605 -2.155E-08 8.088E-10 2.054E-05 1.980E-31 1.485E-31
ETOT 4 -10.136866035428 -2.282E-08 9.319E-10 1.952E-06 1.485E-31 0.000E+00
ETOT 5 -10.136866037399 -1.970E-09 1.029E-10 1.990E-07 1.485E-31 1.485E-31
ETOT 6 -10.136866037532 -1.330E-10 1.695E-11 1.689E-08 1.485E-31 0.000E+00
ETOT 7 -10.136866037546 -1.375E-11 5.381E-12 5.354E-10 0.000E+00 0.000E+00
ETOT 8 -10.136866037546 -7.017E-13 4.385E-13 1.073E-10 0.000E+00 0.000E+00
ETOT 9 -10.136866037546 -1.030E-13 1.135E-13 4.650E-11 0.000E+00 0.000E+00
ETOT 10 -10.136866037546 -8.882E-14 1.454E-14 5.789E-12 0.000E+00 0.000E+00
ETOT 11 -10.136866037546 4.796E-14 5.939E-15 7.813E-15 0.000E+00 0.000E+00
ETOT 12 -10.136866037546 -4.974E-14 3.386E-16 7.493E-16 0.000E+00 0.000E+00
ETOT 13 -10.136866037546 3.553E-15 1.222E-16 3.062E-16 0.000E+00 0.000E+00
ETOT 14 -10.136866037546 5.507E-14 7.312E-18 2.929E-17 0.000E+00 0.000E+00
ETOT 15 -10.136866037546 2.842E-14 2.620E-18 4.069E-19 0.000E+00 0.000E+00
ETOT 16 -10.136866037546 -3.020E-14 1.640E-19 1.569E-19 0.000E+00 0.000E+00
ETOT 17 -10.136866037546 -7.105E-14 5.861E-20 9.084E-21 0.000E+00 0.000E+00
ETOT 18 -10.136866037546 -3.730E-14 3.654E-21 7.358E-21 0.000E+00 0.000E+00
ETOT 19 -10.136866037546 6.573E-14 1.322E-21 9.258E-22 0.000E+00 0.000E+00
ETOT 20 -10.136866037546 4.441E-14 8.198E-23 1.890E-24 0.000E+00 0.000E+00
ETOT 21 -10.136866037546 -1.421E-14 2.898E-23 1.356E-25 0.000E+00 0.000E+00
ETOT 22 -10.136866037546 0.000E+00 1.810E-24 2.802E-26 0.000E+00 0.000E+00
ETOT 23 -10.136866037546 1.066E-14 6.334E-25 1.476E-26 0.000E+00 0.000E+00
ETOT 24 -10.136866037546 0.000E+00 4.004E-26 1.577E-27 0.000E+00 0.000E+00
ETOT 25 -10.136866037546 0.000E+00 1.398E-26 1.305E-28 0.000E+00 0.000E+00
At SCF step 25, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.28899666E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.28899666E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.28899666E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5108116201E+00 7.5108116201E+00 7.5108116201E+00
rprim= -1.0488137315E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -3.1353407604E-18 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 1.0821150335E-18
ucvol= 2.9960262260E+02 Bohr^3
lengths= 7.5108116201E+00 7.5108116201E+00 7.5108116201E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65547291440164E+00 2.65547291440164E+00 2.65547291440164E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 1, total energy= -1.01368660375464E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136867437934 -1.014E+01 6.094E-08 4.490E-03 0.000E+00 0.000E+00
ETOT 2 -10.136874958040 -7.520E-06 5.525E-09 3.515E-04 1.186E-30 1.186E-30
ETOT 3 -10.136875392522 -4.345E-07 1.619E-08 2.362E-04 1.186E-30 0.000E+00
ETOT 4 -10.136875656696 -2.642E-07 1.203E-08 1.990E-05 9.886E-32 9.886E-32
ETOT 5 -10.136875678143 -2.145E-08 1.001E-09 2.298E-06 2.966E-31 1.977E-31
ETOT 6 -10.136875679674 -1.532E-09 2.731E-10 1.824E-07 1.977E-31 0.000E+00
ETOT 7 -10.136875679834 -1.597E-10 5.342E-11 6.657E-09 0.000E+00 0.000E+00
ETOT 8 -10.136875679843 -9.170E-12 7.187E-12 1.506E-09 0.000E+00 0.000E+00
ETOT 9 -10.136875679846 -2.395E-12 1.450E-12 4.771E-10 0.000E+00 0.000E+00
ETOT 10 -10.136875679846 -3.357E-13 2.623E-13 5.677E-11 0.000E+00 0.000E+00
ETOT 11 -10.136875679846 -6.750E-14 7.573E-14 8.143E-14 0.000E+00 0.000E+00
ETOT 12 -10.136875679846 -1.954E-14 7.520E-15 7.692E-15 0.000E+00 0.000E+00
ETOT 13 -10.136875679846 -1.243E-14 2.079E-15 5.332E-15 0.000E+00 0.000E+00
ETOT 14 -10.136875679846 3.908E-14 2.084E-16 5.118E-16 0.000E+00 0.000E+00
ETOT 15 -10.136875679846 1.954E-14 5.894E-17 7.004E-18 0.000E+00 0.000E+00
ETOT 16 -10.136875679846 2.665E-14 6.040E-18 2.014E-18 0.000E+00 0.000E+00
ETOT 17 -10.136875679846 -4.619E-14 1.711E-18 1.427E-19 0.000E+00 0.000E+00
ETOT 18 -10.136875679846 7.105E-15 1.762E-19 1.962E-20 0.000E+00 0.000E+00
ETOT 19 -10.136875679846 0.000E+00 4.917E-20 1.575E-21 0.000E+00 0.000E+00
At SCF step 19, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.31274716E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.31274716E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.31274716E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5235837170E+00 7.5235837170E+00 7.5235837170E+00
rprim= -3.9492426846E-18 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.1787903189E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 3.9312952250E-17
ucvol= 3.0113364135E+02 Bohr^3
lengths= 7.5235837170E+00 7.5235837170E+00 7.5235837170E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65998853256376E+00 2.65998853256376E+00 2.65998853256375E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 2, total energy= -1.01368756798460E+01 Ha.
BROYDEN STEP NUMBER 3 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136875680380 -1.014E+01 3.467E-09 1.437E-06 0.000E+00 0.000E+00
ETOT 2 -10.136875682743 -2.363E-09 1.745E-11 1.287E-07 0.000E+00 0.000E+00
ETOT 3 -10.136875682925 -1.813E-10 6.770E-12 7.569E-08 0.000E+00 0.000E+00
ETOT 4 -10.136875683010 -8.478E-11 4.007E-12 5.946E-09 0.000E+00 0.000E+00
ETOT 5 -10.136875683016 -6.690E-12 2.965E-13 7.353E-10 0.000E+00 0.000E+00
ETOT 6 -10.136875683017 -4.903E-13 9.745E-14 5.619E-11 0.000E+00 0.000E+00
ETOT 7 -10.136875683017 -5.507E-14 1.421E-14 2.213E-12 0.000E+00 0.000E+00
ETOT 8 -10.136875683017 8.882E-15 2.323E-15 5.372E-13 0.000E+00 0.000E+00
ETOT 9 -10.136875683017 -4.263E-14 3.887E-16 1.400E-13 0.000E+00 0.000E+00
ETOT 10 -10.136875683017 -3.553E-15 8.261E-17 1.614E-14 0.000E+00 0.000E+00
ETOT 11 -10.136875683017 -2.487E-14 1.943E-17 2.481E-17 0.000E+00 0.000E+00
ETOT 12 -10.136875683017 5.684E-14 2.365E-18 2.371E-18 0.000E+00 0.000E+00
ETOT 13 -10.136875683017 3.375E-14 5.418E-19 1.991E-18 0.000E+00 0.000E+00
ETOT 14 -10.136875683017 -1.243E-14 6.514E-20 1.896E-19 0.000E+00 0.000E+00
ETOT 15 -10.136875683017 1.776E-15 1.563E-20 2.851E-21 0.000E+00 0.000E+00
ETOT 16 -10.136875683017 -1.776E-15 1.902E-21 6.946E-22 0.000E+00 0.000E+00
At SCF step 16, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.85800752E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.85800750E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.85800750E-10 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5233550823E+00 7.5233550823E+00 7.5233550823E+00
rprim= -3.8098714883E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 2.9161614051E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 4.7565165874E-17
ucvol= 3.0110618867E+02 Bohr^3
lengths= 7.5233550823E+00 7.5233550823E+00 7.5233550823E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65990769798557E+00 2.65990769798557E+00 2.65990769798557E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 3, total energy= -1.01368756830168E+01 Ha.
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.8580E-08 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.3615E-24; max= 1.9018E-21
-0.0625 -0.1250 0.0000 1 4.18379E-26 kpt; spin; max resid(k); each band:
1.02E-26 6.59E-27 6.62E-29 8.18E-28 4.18E-26
-0.0625 -0.2500 0.0000 1 2.04317E-26 kpt; spin; max resid(k); each band:
7.02E-27 4.91E-27 4.97E-29 6.54E-28 2.04E-26
-0.1250 -0.1875 0.0000 1 1.90179E-21 kpt; spin; max resid(k); each band:
4.31E-27 3.29E-27 4.47E-29 5.60E-28 1.90E-21
-0.0625 -0.1875 0.0625 1 3.40782E-25 kpt; spin; max resid(k); each band:
7.88E-27 4.99E-27 5.35E-28 5.79E-28 3.41E-25
-0.0625 -0.3750 0.0000 1 1.37276E-26 kpt; spin; max resid(k); each band:
4.83E-27 6.29E-27 6.54E-28 4.84E-29 1.37E-26
-0.1250 -0.3125 0.0000 1 1.65868E-26 kpt; spin; max resid(k); each band:
5.24E-27 4.96E-27 2.63E-27 3.54E-29 1.66E-26
-0.0625 -0.3125 0.0625 1 4.05202E-26 kpt; spin; max resid(k); each band:
5.46E-27 5.66E-27 8.56E-28 6.78E-28 4.05E-26
-0.1875 -0.2500 0.0000 1 4.13931E-26 kpt; spin; max resid(k); each band:
3.44E-27 3.06E-27 8.48E-28 5.14E-28 4.14E-26
-0.1250 -0.2500 0.0625 1 1.01561E-25 kpt; spin; max resid(k); each band:
4.23E-27 3.35E-27 1.00E-27 1.74E-27 1.02E-25
-0.0625 -0.2500 0.1250 1 2.03961E-24 kpt; spin; max resid(k); each band:
5.34E-27 3.26E-27 2.80E-27 1.06E-27 2.04E-24
-0.0625 0.5000 0.0000 1 1.15441E-26 kpt; spin; max resid(k); each band:
2.34E-27 6.64E-27 6.80E-28 5.46E-29 1.15E-26
-0.1250 -0.4375 0.0000 1 3.21894E-26 kpt; spin; max resid(k); each band:
3.64E-27 6.58E-27 3.84E-27 3.75E-29 3.22E-26
-0.0625 -0.4375 0.0625 1 1.92211E-26 kpt; spin; max resid(k); each band:
2.65E-27 5.94E-27 9.80E-28 7.28E-28 1.92E-26
-0.1875 -0.3750 0.0000 1 3.76902E-26 kpt; spin; max resid(k); each band:
4.74E-27 6.22E-27 8.15E-27 3.94E-28 3.77E-26
-0.1250 -0.3750 0.0625 1 4.61018E-26 kpt; spin; max resid(k); each band:
4.09E-27 6.37E-27 5.01E-27 2.64E-27 4.61E-26
-0.0625 -0.3750 0.1250 1 1.19424E-25 kpt; spin; max resid(k); each band:
2.45E-27 4.66E-27 5.15E-27 1.41E-27 1.19E-25
-0.2500 -0.3125 0.0000 1 4.26450E-26 kpt; spin; max resid(k); each band:
1.87E-27 2.88E-27 1.50E-27 3.85E-28 4.26E-26
-0.1875 -0.3125 0.0625 1 6.09256E-26 kpt; spin; max resid(k); each band:
2.57E-27 3.18E-27 3.50E-27 3.59E-27 6.09E-26
-0.1250 -0.3125 0.1250 1 3.82510E-25 kpt; spin; max resid(k); each band:
3.06E-27 3.49E-27 3.78E-27 6.05E-27 3.83E-25
-0.0625 -0.3125 0.1875 1 3.64087E-26 kpt; spin; max resid(k); each band:
2.43E-27 3.18E-27 1.39E-26 1.34E-27 3.64E-26
-0.0625 0.3750 0.0000 1 1.00237E-26 kpt; spin; max resid(k); each band:
3.32E-27 6.37E-27 6.32E-28 5.31E-29 1.00E-26
-0.1250 0.4375 0.0000 1 2.33182E-26 kpt; spin; max resid(k); each band:
2.09E-27 6.17E-27 3.61E-27 4.32E-29 2.33E-26
-0.1875 0.5000 0.0000 1 2.70299E-26 kpt; spin; max resid(k); each band:
2.63E-27 8.11E-27 1.30E-26 4.16E-28 2.70E-26
-0.1250 0.5000 0.0625 1 5.02318E-26 kpt; spin; max resid(k); each band:
2.16E-27 6.26E-27 6.83E-27 1.87E-27 5.02E-26
-0.2500 -0.4375 0.0000 1 1.39349E-25 kpt; spin; max resid(k); each band:
3.26E-27 5.56E-27 1.39E-26 3.79E-28 1.39E-25
-0.1875 -0.4375 0.0625 1 2.78909E-26 kpt; spin; max resid(k); each band:
3.58E-27 7.30E-27 1.32E-26 3.08E-27 2.79E-26
-0.1250 -0.4375 0.1250 1 4.79352E-25 kpt; spin; max resid(k); each band:
2.28E-27 3.31E-27 6.85E-27 7.09E-27 4.79E-25
-0.0625 -0.4375 0.1875 1 3.13061E-26 kpt; spin; max resid(k); each band:
1.38E-27 7.19E-27 1.70E-26 2.35E-27 3.13E-26
-0.3125 -0.3750 0.0000 1 4.76224E-26 kpt; spin; max resid(k); each band:
1.66E-27 2.47E-27 2.44E-27 3.65E-28 4.76E-26
-0.2500 -0.3750 0.0625 1 5.39760E-26 kpt; spin; max resid(k); each band:
2.39E-27 3.30E-27 6.64E-27 3.75E-27 5.40E-26
-0.1875 -0.3750 0.1250 1 6.45851E-26 kpt; spin; max resid(k); each band:
2.52E-27 3.82E-27 7.87E-27 9.56E-27 6.46E-26
-0.1250 -0.3750 0.1875 1 2.02687E-25 kpt; spin; max resid(k); each band:
1.35E-27 2.90E-27 1.77E-26 7.37E-27 2.03E-25
-0.0625 -0.3750 0.2500 1 2.81313E-26 kpt; spin; max resid(k); each band:
1.33E-27 2.49E-27 2.45E-26 2.35E-27 2.81E-26
-0.0625 0.2500 0.0000 1 1.54005E-26 kpt; spin; max resid(k); each band:
6.16E-27 5.77E-27 5.33E-28 4.80E-29 1.54E-26
-0.1250 0.3125 0.0000 1 2.48833E-26 kpt; spin; max resid(k); each band:
3.39E-27 5.20E-27 2.50E-27 4.54E-29 2.49E-26
-0.1875 0.3750 0.0000 1 2.63959E-26 kpt; spin; max resid(k); each band:
2.12E-27 6.90E-27 1.30E-26 3.10E-29 2.64E-26
-0.2500 0.4375 0.0000 1 2.76033E-26 kpt; spin; max resid(k); each band:
1.53E-27 7.19E-27 2.08E-26 4.05E-28 2.76E-26
-0.3125 0.5000 0.0000 1 3.09153E-26 kpt; spin; max resid(k); each band:
2.30E-27 5.34E-27 1.90E-26 3.62E-28 3.09E-26
-0.2500 0.5000 0.0625 1 2.97411E-26 kpt; spin; max resid(k); each band:
1.84E-27 5.31E-27 2.09E-26 2.87E-27 2.97E-26
-0.1875 0.5000 0.1250 1 5.45546E-26 kpt; spin; max resid(k); each band:
1.30E-27 4.65E-27 1.83E-26 7.47E-27 5.46E-26
-0.3750 -0.4375 0.0000 1 4.09452E-26 kpt; spin; max resid(k); each band:
2.13E-27 1.83E-27 4.12E-27 3.49E-28 4.09E-26
-0.3125 -0.4375 0.0625 1 4.75264E-26 kpt; spin; max resid(k); each band:
2.29E-27 3.43E-27 1.03E-26 3.40E-27 4.75E-26
-0.2500 -0.4375 0.1250 1 5.74234E-26 kpt; spin; max resid(k); each band:
1.93E-27 3.54E-27 1.30E-26 1.08E-26 5.74E-26
-0.1875 -0.4375 0.1875 1 8.09789E-26 kpt; spin; max resid(k); each band:
9.89E-28 2.26E-27 1.66E-26 1.55E-26 8.10E-26
-0.1250 -0.4375 0.2500 1 3.30619E-26 kpt; spin; max resid(k); each band:
9.28E-28 1.42E-27 2.61E-26 6.94E-27 3.31E-26
-0.0625 -0.4375 0.3125 1 3.11295E-26 kpt; spin; max resid(k); each band:
1.32E-27 3.19E-27 2.63E-26 2.85E-27 3.11E-26
-0.0625 0.1250 0.0000 1 2.79721E-26 kpt; spin; max resid(k); each band:
9.57E-27 5.37E-27 3.60E-28 1.21E-28 2.80E-26
-0.1250 0.1875 0.0000 1 4.36416E-26 kpt; spin; max resid(k); each band:
6.53E-27 3.89E-27 2.05E-27 4.48E-29 4.36E-26
-0.1875 0.2500 0.0000 1 2.58361E-26 kpt; spin; max resid(k); each band:
3.26E-27 2.84E-27 8.64E-27 4.07E-29 2.58E-26
-0.2500 0.3125 0.0000 1 2.46233E-26 kpt; spin; max resid(k); each band:
1.90E-27 3.42E-27 2.02E-26 2.56E-29 2.46E-26
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654589379 1.40450654589379 1.40450654589379
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 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
2 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= 7.523355082304 7.523355082304 7.523355082304 bohr
= 3.981188058311 3.981188058311 3.981188058311 angstroms
Fermi (or HOMO) energy (hartree) = 0.08280 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 5, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord)
-0.35113 0.03891 0.07277 0.07593 0.19107
kpt# 2, nband= 5, wtk= 0.01172, kpt= -0.0625 -0.2500 0.0000 (reduced coord)
-0.33655 -0.03149 0.05967 0.06480 0.18709
kpt# 3, nband= 5, wtk= 0.01172, kpt= -0.1250 -0.1875 0.0000 (reduced coord)
-0.34358 0.00772 0.05759 0.05920 0.20346
kpt# 4, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.1875 0.0625 (reduced coord)
-0.33998 -0.01204 0.04673 0.07047 0.20588
kpt# 5, nband= 5, wtk= 0.01172, kpt= -0.0625 -0.3750 0.0000 (reduced coord)
-0.31603 -0.09171 0.05137 0.05145 0.17390
kpt# 6, nband= 5, wtk= 0.01172, kpt= -0.1250 -0.3125 0.0000 (reduced coord)
-0.32644 -0.05430 0.04314 0.04569 0.19530
kpt# 7, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.3125 0.0625 (reduced coord)
-0.32077 -0.07333 0.03158 0.05773 0.19296
kpt# 8, nband= 5, wtk= 0.01172, kpt= -0.1875 -0.2500 0.0000 (reduced coord)
-0.33262 -0.02361 0.04073 0.04168 0.18475
kpt# 9, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.2500 0.0625 (reduced coord)
-0.32941 -0.03821 0.02933 0.05193 0.20093
kpt# 10, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.2500 0.1250 (reduced coord)
-0.32328 -0.05677 0.01215 0.06075 0.21646
kpt# 11, nband= 5, wtk= 0.01172, kpt= -0.0625 0.5000 0.0000 (reduced coord)
-0.30217 -0.12218 0.04259 0.05067 0.16749
kpt# 12, nband= 5, wtk= 0.01172, kpt= -0.1250 -0.4375 0.0000 (reduced coord)
-0.30670 -0.10390 0.02620 0.04180 0.18680
kpt# 13, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.4375 0.0625 (reduced coord)
-0.30299 -0.11465 0.02532 0.04789 0.18457
kpt# 14, nband= 5, wtk= 0.01172, kpt= -0.1875 -0.3750 0.0000 (reduced coord)
-0.31418 -0.07424 0.01789 0.03277 0.18440
kpt# 15, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.3750 0.0625 (reduced coord)
-0.30979 -0.08897 0.01203 0.04007 0.19655
kpt# 16, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.3750 0.1250 (reduced coord)
-0.30408 -0.10140 0.00017 0.04598 0.20404
kpt# 17, nband= 5, wtk= 0.01172, kpt= -0.2500 -0.3125 0.0000 (reduced coord)
-0.31919 -0.05354 0.02407 0.02741 0.16682
kpt# 18, nband= 5, wtk= 0.02344, kpt= -0.1875 -0.3125 0.0625 (reduced coord)
-0.31650 -0.06263 0.01314 0.03260 0.18421
kpt# 19, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.3125 0.1250 (reduced coord)
-0.31150 -0.07563 -0.00352 0.04003 0.21351
kpt# 20, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.3125 0.1875 (reduced coord)
-0.30478 -0.08807 -0.02016 0.04482 0.21094
kpt# 21, nband= 5, wtk= 0.01172, kpt= -0.0625 0.3750 0.0000 (reduced coord)
-0.30973 -0.10620 0.04130 0.05711 0.17090
kpt# 22, nband= 5, wtk= 0.01172, kpt= -0.1250 0.4375 0.0000 (reduced coord)
-0.29950 -0.11890 0.01603 0.04667 0.18626
kpt# 23, nband= 5, wtk= 0.01172, kpt= -0.1875 0.5000 0.0000 (reduced coord)
-0.29756 -0.10990 -0.00275 0.03346 0.18308
kpt# 24, nband= 5, wtk= 0.02344, kpt= -0.1250 0.5000 0.0625 (reduced coord)
-0.29687 -0.11602 0.00189 0.03731 0.19601
kpt# 25, nband= 5, wtk= 0.01172, kpt= -0.2500 -0.4375 0.0000 (reduced coord)
-0.30116 -0.09088 -0.00533 0.02227 0.16887
kpt# 26, nband= 5, wtk= 0.02344, kpt= -0.1875 -0.4375 0.0625 (reduced coord)
-0.29851 -0.09985 -0.00977 0.02525 0.18533
kpt# 27, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.4375 0.1250 (reduced coord)
-0.29533 -0.10732 -0.01599 0.02775 0.21340
kpt# 28, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.4375 0.1875 (reduced coord)
-0.29240 -0.11076 -0.02347 0.03023 0.19312
kpt# 29, nband= 5, wtk= 0.01172, kpt= -0.3125 -0.3750 0.0000 (reduced coord)
-0.30460 -0.08064 0.01077 0.01605 0.15157
kpt# 30, nband= 5, wtk= 0.02344, kpt= -0.2500 -0.3750 0.0625 (reduced coord)
-0.30269 -0.08458 -0.00071 0.01666 0.16884
kpt# 31, nband= 5, wtk= 0.02344, kpt= -0.1875 -0.3750 0.1250 (reduced coord)
-0.29922 -0.09109 -0.01613 0.01836 0.19984
kpt# 32, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.3750 0.1875 (reduced coord)
-0.29477 -0.09787 -0.03110 0.02267 0.22199
kpt# 33, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.3750 0.2500 (reduced coord)
-0.29011 -0.10298 -0.04217 0.02671 0.18909
kpt# 34, nband= 5, wtk= 0.01172, kpt= -0.0625 0.2500 0.0000 (reduced coord)
-0.32998 -0.05363 0.04832 0.06870 0.18214
kpt# 35, nband= 5, wtk= 0.01172, kpt= -0.1250 0.3125 0.0000 (reduced coord)
-0.31300 -0.08973 0.01621 0.05864 0.19455
kpt# 36, nband= 5, wtk= 0.01172, kpt= -0.1875 0.3750 0.0000 (reduced coord)
-0.29795 -0.10899 -0.01243 0.04335 0.19230
kpt# 37, nband= 5, wtk= 0.01172, kpt= -0.2500 0.4375 0.0000 (reduced coord)
-0.29024 -0.10969 -0.02907 0.02743 0.17399
kpt# 38, nband= 5, wtk= 0.01172, kpt= -0.3125 0.5000 0.0000 (reduced coord)
-0.28965 -0.10360 -0.02295 0.01494 0.15664
kpt# 39, nband= 5, wtk= 0.02344, kpt= -0.2500 0.5000 0.0625 (reduced coord)
-0.28895 -0.10581 -0.02981 0.01567 0.17442
kpt# 40, nband= 5, wtk= 0.02344, kpt= -0.1875 0.5000 0.1250 (reduced coord)
-0.28841 -0.10764 -0.03195 0.01273 0.20756
kpt# 41, nband= 5, wtk= 0.01172, kpt= -0.3750 -0.4375 0.0000 (reduced coord)
-0.29122 -0.10253 0.00160 0.00821 0.14017
kpt# 42, nband= 5, wtk= 0.02344, kpt= -0.3125 -0.4375 0.0625 (reduced coord)
-0.29022 -0.10237 -0.01112 0.00594 0.15729
kpt# 43, nband= 5, wtk= 0.02344, kpt= -0.2500 -0.4375 0.1250 (reduced coord)
-0.28851 -0.10253 -0.02509 0.00112 0.18908
kpt# 44, nband= 5, wtk= 0.02344, kpt= -0.1875 -0.4375 0.1875 (reduced coord)
-0.28650 -0.10338 -0.03704 0.00050 0.22558
kpt# 45, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.4375 0.2500 (reduced coord)
-0.28466 -0.10510 -0.04367 0.00506 0.20282
kpt# 46, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.4375 0.3125 (reduced coord)
-0.28333 -0.10781 -0.04224 0.01102 0.16854
kpt# 47, nband= 5, wtk= 0.01172, kpt= -0.0625 0.1250 0.0000 (reduced coord)
-0.34737 0.01492 0.06304 0.08034 0.19240
kpt# 48, nband= 5, wtk= 0.01172, kpt= -0.1250 0.1875 0.0000 (reduced coord)
-0.33303 -0.03512 0.02973 0.07301 0.20678
kpt# 49, nband= 5, wtk= 0.01172, kpt= -0.1875 0.2500 0.0000 (reduced coord)
-0.31476 -0.07406 -0.00525 0.05924 0.20930
kpt# 50, nband= 5, wtk= 0.01172, kpt= -0.2500 0.3125 0.0000 (reduced coord)
-0.29726 -0.09750 -0.03373 0.04150 0.19100
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7750E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0225E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2726E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
, next max= 9.2726E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94463847042818E+00
Hartree energy = 8.04691266290870E-01
XC energy =-4.34456110009162E+00
Ewald energy =-8.45627978731115E+00
PspCore energy = 7.28709079787578E-01
Loc. psp. energy=-2.41957093206157E+00
NL psp energy= 6.05497319940944E-01
>>>>>>>>> Etotal=-1.01368756830168E+01
Other information on the energy :
Total energy(eV)=-2.75838421839269E+02 ; Band energy (Ha)= -7.1637067847E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.85800752E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.85800750E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.85800750E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.4085E-06 GPa]
- sigma(1 1)= -8.40854732E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.40854728E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.40854727E-06 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01657
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
P newkpt: treating 5 bands with npw= 176 for ikpt= 2
P newkpt: treating 5 bands with npw= 174 for ikpt= 3
P newkpt: treating 5 bands with npw= 175 for ikpt= 4
P newkpt: treating 5 bands with npw= 185 for ikpt= 5
P newkpt: treating 5 bands with npw= 180 for ikpt= 6
P newkpt: treating 5 bands with npw= 183 for ikpt= 7
P newkpt: treating 5 bands with npw= 178 for ikpt= 8
P newkpt: treating 5 bands with npw= 179 for ikpt= 9
P newkpt: treating 5 bands with npw= 181 for ikpt= 10
P newkpt: treating 5 bands with npw= 184 for ikpt= 11
P newkpt: treating 5 bands with npw= 184 for ikpt= 12
P newkpt: treating 5 bands with npw= 183 for ikpt= 13
P newkpt: treating 5 bands with npw= 183 for ikpt= 14
P newkpt: treating 5 bands with npw= 185 for ikpt= 15
P newkpt: treating 5 bands with npw= 185 for ikpt= 16
P newkpt: treating 5 bands with npw= 179 for ikpt= 17
P newkpt: treating 5 bands with npw= 182 for ikpt= 18
P newkpt: treating 5 bands with npw= 183 for ikpt= 19
P newkpt: treating 5 bands with npw= 183 for ikpt= 20
P newkpt: treating 5 bands with npw= 179 for ikpt= 21
P newkpt: treating 5 bands with npw= 186 for ikpt= 22
P newkpt: treating 5 bands with npw= 181 for ikpt= 23
P newkpt: treating 5 bands with npw= 185 for ikpt= 24
P newkpt: treating 5 bands with npw= 182 for ikpt= 25
P newkpt: treating 5 bands with npw= 184 for ikpt= 26
P newkpt: treating 5 bands with npw= 186 for ikpt= 27
P newkpt: treating 5 bands with npw= 187 for ikpt= 28
P newkpt: treating 5 bands with npw= 183 for ikpt= 29
P newkpt: treating 5 bands with npw= 184 for ikpt= 30
P newkpt: treating 5 bands with npw= 182 for ikpt= 31
P newkpt: treating 5 bands with npw= 184 for ikpt= 32
P newkpt: treating 5 bands with npw= 186 for ikpt= 33
P newkpt: treating 5 bands with npw= 184 for ikpt= 34
P newkpt: treating 5 bands with npw= 186 for ikpt= 35
P newkpt: treating 5 bands with npw= 182 for ikpt= 36
P newkpt: treating 5 bands with npw= 182 for ikpt= 37
P newkpt: treating 5 bands with npw= 184 for ikpt= 38
P newkpt: treating 5 bands with npw= 182 for ikpt= 39
P newkpt: treating 5 bands with npw= 186 for ikpt= 40
P newkpt: treating 5 bands with npw= 184 for ikpt= 41
P newkpt: treating 5 bands with npw= 186 for ikpt= 42
P newkpt: treating 5 bands with npw= 182 for ikpt= 43
P newkpt: treating 5 bands with npw= 187 for ikpt= 44
P newkpt: treating 5 bands with npw= 187 for ikpt= 45
P newkpt: treating 5 bands with npw= 187 for ikpt= 46
P newkpt: treating 5 bands with npw= 187 for ikpt= 47
P newkpt: treating 5 bands with npw= 183 for ikpt= 48
P newkpt: treating 5 bands with npw= 187 for ikpt= 49
P newkpt: treating 5 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 184.978 184.940
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129480439322 -1.013E+01 2.621E-02 3.309E+00 0.000E+00 0.000E+00
ETOT 2 -10.136626056756 -7.146E-03 9.454E-05 1.187E-01 2.536E-29 2.536E-29
ETOT 3 -10.136697080516 -7.102E-05 7.257E-05 1.037E-01 7.609E-29 5.073E-29
ETOT 4 -10.136848452686 -1.514E-04 4.244E-05 9.416E-03 5.310E-29 2.378E-30
ETOT 5 -10.136858774174 -1.032E-05 1.336E-05 7.472E-04 2.477E-30 2.972E-31
ETOT 6 -10.136859354424 -5.802E-07 6.348E-06 1.017E-04 3.963E-31 2.972E-31
ETOT 7 -10.136859379395 -2.497E-08 2.033E-06 5.126E-05 2.972E-31 0.000E+00
ETOT 8 -10.136859439854 -6.046E-08 7.323E-07 3.732E-06 7.430E-32 7.430E-32
ETOT 9 -10.136859445526 -5.673E-09 2.854E-07 1.792E-08 7.430E-32 0.000E+00
ETOT 10 -10.136859445531 -4.105E-12 1.046E-07 9.848E-09 0.000E+00 0.000E+00
ETOT 11 -10.136859445537 -6.303E-12 4.507E-08 1.038E-09 0.000E+00 0.000E+00
ETOT 12 -10.136859445538 -7.390E-13 1.726E-08 2.350E-11 0.000E+00 0.000E+00
ETOT 13 -10.136859445538 -9.770E-14 7.612E-09 4.518E-12 0.000E+00 0.000E+00
ETOT 14 -10.136859445538 5.862E-14 2.956E-09 5.775E-13 0.000E+00 0.000E+00
ETOT 15 -10.136859445538 1.776E-14 1.306E-09 1.412E-13 1.362E-31 1.362E-31
ETOT 16 -10.136859445538 -3.553E-15 5.119E-10 1.896E-14 1.362E-31 0.000E+00
ETOT 17 -10.136859445538 -1.954E-14 2.258E-10 3.715E-19 0.000E+00 0.000E+00
ETOT 18 -10.136859445538 -4.441E-14 8.898E-11 1.774E-19 0.000E+00 0.000E+00
ETOT 19 -10.136859445538 5.329E-14 3.919E-11 1.158E-20 9.907E-32 9.907E-32
ETOT 20 -10.136859445538 5.329E-15 1.551E-11 4.561E-22 9.907E-32 0.000E+00
ETOT 21 -10.136859445538 -5.329E-14 6.823E-12 3.404E-23 0.000E+00 0.000E+00
ETOT 22 -10.136859445538 -3.730E-14 2.708E-12 1.016E-23 0.000E+00 0.000E+00
ETOT 23 -10.136859445538 4.796E-14 1.190E-12 1.293E-24 0.000E+00 0.000E+00
ETOT 24 -10.136859445538 8.882E-15 4.734E-13 3.992E-26 0.000E+00 0.000E+00
ETOT 25 -10.136859445538 1.599E-14 2.077E-13 9.782E-27 0.000E+00 0.000E+00
ETOT 26 -10.136859445538 -8.882E-15 8.284E-14 7.591E-28 7.430E-32 7.430E-32
ETOT 27 -10.136859445538 0.000E+00 3.630E-14 9.691E-29 7.430E-32 0.000E+00
At SCF step 27, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.69551115E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.69551115E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.69551115E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00
rprim= 1.2547695792E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -4.9472229768E-34 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -1.2547695792E-17
ucvol= 2.9914922835E+02 Bohr^3
lengths= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65413271250000E+00 2.65413271250000E+00 2.65413271250000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 0, total energy= -1.01368594455376E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136865546325 -1.014E+01 5.189E-07 3.989E-04 0.000E+00 0.000E+00
ETOT 2 -10.136866199720 -6.534E-07 3.175E-08 3.580E-05 0.000E+00 0.000E+00
ETOT 3 -10.136866250394 -5.067E-08 6.004E-09 2.084E-05 0.000E+00 0.000E+00
ETOT 4 -10.136866273696 -2.330E-08 1.341E-09 1.617E-06 1.485E-31 1.485E-31
ETOT 5 -10.136866275534 -1.838E-09 5.464E-10 2.020E-07 2.971E-31 1.485E-31
ETOT 6 -10.136866275668 -1.339E-10 1.314E-10 1.532E-08 1.485E-31 0.000E+00
ETOT 7 -10.136866275682 -1.409E-11 8.551E-11 6.028E-10 0.000E+00 0.000E+00
ETOT 8 -10.136866275683 -8.384E-13 1.515E-11 1.454E-10 0.000E+00 0.000E+00
ETOT 9 -10.136866275683 -1.421E-13 9.336E-12 3.773E-11 0.000E+00 0.000E+00
ETOT 10 -10.136866275683 -1.226E-13 2.000E-12 4.316E-12 0.000E+00 0.000E+00
ETOT 11 -10.136866275683 2.842E-14 1.306E-12 6.555E-15 0.000E+00 0.000E+00
ETOT 12 -10.136866275683 1.243E-14 2.792E-13 6.186E-16 0.000E+00 0.000E+00
ETOT 13 -10.136866275683 -2.487E-14 1.846E-13 5.247E-16 0.000E+00 0.000E+00
ETOT 14 -10.136866275683 -3.908E-14 4.065E-14 4.959E-17 0.000E+00 0.000E+00
ETOT 15 -10.136866275683 1.066E-14 2.714E-14 7.467E-19 0.000E+00 0.000E+00
ETOT 16 -10.136866275683 2.309E-14 6.046E-15 1.823E-19 0.000E+00 0.000E+00
ETOT 17 -10.136866275683 2.309E-14 4.064E-15 1.277E-20 0.000E+00 0.000E+00
ETOT 18 -10.136866275683 -4.974E-14 9.083E-16 8.197E-22 0.000E+00 0.000E+00
ETOT 19 -10.136866275683 0.000E+00 6.134E-16 2.642E-22 0.000E+00 0.000E+00
ETOT 20 -10.136866275683 5.329E-15 1.372E-16 1.085E-23 0.000E+00 0.000E+00
At SCF step 20, etot is converged :
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.29567668E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.29567668E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.29567668E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5108394280E+00 7.5108394280E+00 7.5108394280E+00
rprim= -1.0488098484E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -3.1353291522E-18 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 1.0821110271E-18
ucvol= 2.9960595035E+02 Bohr^3
lengths= 7.5108394280E+00 7.5108394280E+00 7.5108394280E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65548274598138E+00 2.65548274598138E+00 2.65548274598138E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 1, total energy= -1.01368662756833E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136867742356 -1.014E+01 5.413E-07 4.471E-03 0.000E+00 0.000E+00
ETOT 2 -10.136875077095 -7.335E-06 7.502E-08 4.088E-04 1.977E-31 1.977E-31
ETOT 3 -10.136875663583 -5.865E-07 2.582E-08 2.352E-04 3.954E-31 1.977E-31
ETOT 4 -10.136875926937 -2.634E-07 1.262E-08 1.833E-05 2.966E-31 9.886E-32
ETOT 5 -10.136875947875 -2.094E-08 4.920E-09 2.289E-06 3.954E-31 2.966E-31
ETOT 6 -10.136875949396 -1.521E-09 1.315E-09 1.737E-07 2.966E-31 0.000E+00
ETOT 7 -10.136875949556 -1.597E-10 7.620E-10 6.921E-09 0.000E+00 0.000E+00
ETOT 8 -10.136875949566 -9.704E-12 1.410E-10 1.697E-09 0.000E+00 0.000E+00
ETOT 9 -10.136875949569 -2.991E-12 7.515E-11 4.298E-10 0.000E+00 0.000E+00
ETOT 10 -10.136875949569 -2.913E-13 1.739E-11 4.936E-11 0.000E+00 0.000E+00
ETOT 11 -10.136875949569 -4.974E-14 9.860E-12 7.647E-14 0.000E+00 0.000E+00
ETOT 12 -10.136875949569 2.132E-14 2.192E-12 7.322E-15 0.000E+00 0.000E+00
ETOT 13 -10.136875949569 1.243E-14 1.257E-12 6.269E-15 0.000E+00 0.000E+00
ETOT 14 -10.136875949569 -5.684E-14 2.865E-13 5.963E-16 0.000E+00 0.000E+00
ETOT 15 -10.136875949569 1.013E-13 1.660E-13 9.089E-18 0.000E+00 0.000E+00
ETOT 16 -10.136875949569 -1.776E-14 3.828E-14 2.179E-18 0.000E+00 0.000E+00
ETOT 17 -10.136875949569 3.553E-15 2.234E-14 1.532E-19 0.000E+00 0.000E+00
ETOT 18 -10.136875949569 -6.040E-14 5.177E-15 9.889E-21 0.000E+00 0.000E+00
ETOT 19 -10.136875949569 -1.776E-15 3.036E-15 3.288E-21 0.000E+00 0.000E+00
ETOT 20 -10.136875949569 3.908E-14 7.044E-16 1.367E-22 0.000E+00 0.000E+00
ETOT 21 -10.136875949569 -7.105E-15 4.146E-16 9.541E-24 0.000E+00 0.000E+00
ETOT 22 -10.136875949569 0.000E+00 9.618E-17 1.012E-23 0.000E+00 0.000E+00
At SCF step 22, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.23592137E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.23592137E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.23592137E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5235845205E+00 7.5235845205E+00 7.5235845205E+00
rprim= -2.5874661377E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.1679441860E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 6.0912986956E-17
ucvol= 3.0113373783E+02 Bohr^3
lengths= 7.5235845205E+00 7.5235845205E+00 7.5235845205E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65998881665397E+00 2.65998881665397E+00 2.65998881665397E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 2, total energy= -1.01368759495689E+01 Ha.
BROYDEN STEP NUMBER 3 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136875950071 -1.014E+01 3.692E-09 1.329E-06 0.000E+00 0.000E+00
ETOT 2 -10.136875952250 -2.179E-09 7.196E-11 1.219E-07 0.000E+00 0.000E+00
ETOT 3 -10.136875952425 -1.752E-10 8.334E-12 7.001E-08 0.000E+00 0.000E+00
ETOT 4 -10.136875952503 -7.837E-11 3.863E-12 5.439E-09 0.000E+00 0.000E+00
ETOT 5 -10.136875952510 -6.247E-12 1.538E-12 6.803E-10 8.650E-32 8.650E-32
ETOT 6 -10.136875952510 -4.672E-13 3.193E-13 5.162E-11 8.650E-32 0.000E+00
ETOT 7 -10.136875952510 6.750E-14 2.376E-13 2.058E-12 0.000E+00 0.000E+00
ETOT 8 -10.136875952510 -6.040E-14 3.388E-14 5.059E-13 0.000E+00 0.000E+00
ETOT 9 -10.136875952510 -1.243E-14 2.204E-14 1.273E-13 0.000E+00 0.000E+00
ETOT 10 -10.136875952510 -1.776E-15 3.898E-15 1.461E-14 0.000E+00 0.000E+00
ETOT 11 -10.136875952510 3.375E-14 2.716E-15 2.270E-17 0.000E+00 0.000E+00
ETOT 12 -10.136875952510 -2.842E-14 4.564E-16 2.175E-18 0.000E+00 0.000E+00
ETOT 13 -10.136875952510 1.421E-14 3.195E-16 1.862E-18 0.000E+00 0.000E+00
ETOT 14 -10.136875952510 -2.842E-14 5.544E-17 1.771E-19 0.000E+00 0.000E+00
ETOT 15 -10.136875952510 -7.105E-15 3.902E-17 2.722E-21 0.000E+00 0.000E+00
ETOT 16 -10.136875952510 4.263E-14 6.882E-18 6.457E-22 0.000E+00 0.000E+00
ETOT 17 -10.136875952510 -5.151E-14 4.865E-18 4.536E-23 0.000E+00 0.000E+00
ETOT 18 -10.136875952510 3.908E-14 8.638E-19 2.902E-24 0.000E+00 0.000E+00
ETOT 19 -10.136875952510 -1.421E-14 6.124E-19 9.908E-25 0.000E+00 0.000E+00
ETOT 20 -10.136875952510 5.329E-15 1.090E-19 4.164E-26 0.000E+00 0.000E+00
ETOT 21 -10.136875952510 1.776E-15 7.746E-20 2.983E-27 0.000E+00 0.000E+00
At SCF step 21, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.08486946E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.08486945E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.08486946E-10 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5233646236E+00 7.5233646236E+00 7.5233646236E+00
rprim= -2.0696463278E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.4969890803E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 6.5606135688E-17
ucvol= 3.0110733428E+02 Bohr^3
lengths= 7.5233646236E+00 7.5233646236E+00 7.5233646236E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65991107135406E+00 2.65991107135406E+00 2.65991107135406E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 3, total energy= -1.01368759525102E+01 Ha.
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 8.0849E-08 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4084E-22; max= 7.7461E-20
-0.0500 -0.1000 0.0000 1 2.57529E-30 kpt; spin; max resid(k); each band:
2.58E-30 1.91E-31 1.82E-32 5.19E-32 1.59E-30
-0.0500 -0.2000 0.0000 1 1.32750E-30 kpt; spin; max resid(k); each band:
1.33E-30 5.82E-31 1.42E-32 4.41E-32 1.30E-30
-0.1000 -0.1500 0.0000 1 7.74609E-20 kpt; spin; max resid(k); each band:
7.92E-31 3.34E-31 1.11E-32 3.43E-32 7.75E-20
-0.0500 -0.1500 0.0500 1 3.80197E-30 kpt; spin; max resid(k); each band:
1.73E-30 3.33E-31 7.74E-32 2.14E-32 3.80E-30
-0.0500 -0.3000 0.0000 1 1.09515E-30 kpt; spin; max resid(k); each band:
7.65E-31 8.24E-31 2.87E-32 7.76E-32 1.10E-30
-0.1000 -0.2500 0.0000 1 1.42617E-30 kpt; spin; max resid(k); each band:
7.81E-31 7.91E-31 1.52E-32 1.08E-31 1.43E-30
-0.0500 -0.2500 0.0500 1 1.01211E-30 kpt; spin; max resid(k); each band:
9.55E-31 5.61E-31 1.63E-31 6.42E-32 1.01E-30
-0.1500 -0.2000 0.0000 1 1.22854E-30 kpt; spin; max resid(k); each band:
7.29E-31 8.34E-31 1.33E-32 6.64E-32 1.23E-30
-0.1000 -0.2000 0.0500 1 3.93318E-27 kpt; spin; max resid(k); each band:
6.25E-31 8.19E-31 9.85E-32 1.12E-31 3.93E-27
-0.0500 -0.2000 0.1000 1 5.70555E-30 kpt; spin; max resid(k); each band:
2.59E-30 4.82E-31 1.94E-31 7.60E-32 5.71E-30
-0.0500 -0.4000 0.0000 1 1.29352E-30 kpt; spin; max resid(k); each band:
9.93E-31 7.74E-31 7.77E-32 1.18E-32 1.29E-30
-0.1000 -0.3500 0.0000 1 1.48120E-30 kpt; spin; max resid(k); each band:
1.48E-30 1.03E-30 1.64E-31 4.63E-32 1.32E-30
-0.0500 -0.3500 0.0500 1 1.16044E-30 kpt; spin; max resid(k); each band:
1.06E-30 7.70E-31 2.28E-31 6.80E-32 1.16E-30
-0.1500 -0.3000 0.0000 1 8.09749E-31 kpt; spin; max resid(k); each band:
5.00E-31 8.10E-31 2.76E-31 2.27E-32 7.29E-31
-0.1000 -0.3000 0.0500 1 1.12585E-30 kpt; spin; max resid(k); each band:
5.23E-31 8.86E-31 1.23E-31 1.07E-31 1.13E-30
-0.0500 -0.3000 0.1000 1 1.39552E-30 kpt; spin; max resid(k); each band:
7.62E-31 6.59E-31 1.49E-31 5.19E-32 1.40E-30
-0.2000 -0.2500 0.0000 1 1.28475E-30 kpt; spin; max resid(k); each band:
7.91E-31 1.28E-30 7.95E-32 1.65E-32 9.51E-31
-0.1500 -0.2500 0.0500 1 9.71218E-31 kpt; spin; max resid(k); each band:
2.90E-31 9.71E-31 9.59E-32 1.01E-31 8.97E-31
-0.1000 -0.2500 0.1000 1 5.12180E-29 kpt; spin; max resid(k); each band:
5.44E-31 7.96E-31 1.26E-31 1.96E-31 5.12E-29
-0.0500 -0.2500 0.1500 1 1.93844E-30 kpt; spin; max resid(k); each band:
8.21E-31 5.58E-31 4.40E-31 4.48E-32 1.94E-30
-0.0500 0.5000 0.0000 1 9.40025E-31 kpt; spin; max resid(k); each band:
6.02E-31 6.38E-31 5.50E-32 7.63E-33 9.40E-31
-0.1000 -0.4500 0.0000 1 1.06410E-30 kpt; spin; max resid(k); each band:
8.77E-31 1.06E-30 2.29E-31 1.95E-32 1.06E-30
-0.0500 -0.4500 0.0500 1 2.11807E-30 kpt; spin; max resid(k); each band:
2.12E-30 9.49E-31 1.43E-31 1.89E-32 1.12E-30
-0.1500 -0.4000 0.0000 1 8.28616E-31 kpt; spin; max resid(k); each band:
6.12E-31 5.89E-31 3.32E-31 4.09E-32 8.29E-31
-0.1000 -0.4000 0.0500 1 1.06250E-30 kpt; spin; max resid(k); each band:
1.03E-30 9.24E-31 2.40E-31 6.33E-32 1.06E-30
-0.0500 -0.4000 0.1000 1 9.92263E-31 kpt; spin; max resid(k); each band:
8.08E-31 7.20E-31 1.78E-31 2.78E-32 9.92E-31
-0.2000 -0.3500 0.0000 1 1.92166E-30 kpt; spin; max resid(k); each band:
1.92E-30 9.29E-31 3.41E-31 5.25E-32 1.00E-30
-0.1500 -0.3500 0.0500 1 7.45086E-31 kpt; spin; max resid(k); each band:
3.53E-31 6.41E-31 2.20E-31 6.96E-32 7.45E-31
-0.1000 -0.3500 0.1000 1 3.10087E-30 kpt; spin; max resid(k); each band:
1.09E-30 7.93E-31 1.91E-31 1.05E-31 3.10E-30
-0.0500 -0.3500 0.1500 1 9.22339E-31 kpt; spin; max resid(k); each band:
9.22E-31 5.93E-31 4.34E-31 5.43E-32 8.66E-31
-0.2500 -0.3000 0.0000 1 1.14944E-30 kpt; spin; max resid(k); each band:
2.99E-31 1.15E-30 6.69E-32 2.71E-32 9.05E-31
-0.2000 -0.3000 0.0500 1 1.01649E-30 kpt; spin; max resid(k); each band:
5.10E-31 8.89E-31 1.15E-31 8.86E-32 1.02E-30
-0.1500 -0.3000 0.1000 1 1.36075E-30 kpt; spin; max resid(k); each band:
1.36E-30 7.29E-31 1.41E-31 1.16E-31 8.33E-31
-0.1000 -0.3000 0.1500 1 9.60821E-25 kpt; spin; max resid(k); each band:
8.49E-31 7.87E-31 2.41E-31 9.11E-32 9.61E-25
-0.0500 -0.3000 0.2000 1 1.88677E-30 kpt; spin; max resid(k); each band:
1.89E-30 4.40E-31 5.28E-31 2.52E-32 9.66E-31
-0.0500 0.4000 0.0000 1 9.93310E-31 kpt; spin; max resid(k); each band:
9.93E-31 8.26E-31 6.10E-32 8.01E-33 9.90E-31
-0.1000 0.4500 0.0000 1 1.11857E-30 kpt; spin; max resid(k); each band:
8.42E-31 4.60E-31 2.01E-31 1.25E-32 1.12E-30
-0.1500 0.5000 0.0000 1 9.57818E-31 kpt; spin; max resid(k); each band:
5.50E-31 4.97E-31 2.09E-31 4.02E-32 9.58E-31
-0.1000 0.5000 0.0500 1 1.30253E-30 kpt; spin; max resid(k); each band:
7.92E-31 8.33E-31 2.25E-31 4.68E-32 1.30E-30
-0.2000 -0.4500 0.0000 1 9.47697E-31 kpt; spin; max resid(k); each band:
6.57E-31 9.48E-31 3.65E-31 4.58E-32 8.04E-31
-0.1500 -0.4500 0.0500 1 1.11568E-30 kpt; spin; max resid(k); each band:
5.95E-31 6.04E-31 4.21E-31 5.03E-32 1.12E-30
-0.1000 -0.4500 0.1000 1 2.00131E-30 kpt; spin; max resid(k); each band:
5.69E-31 7.56E-31 2.15E-31 6.62E-32 2.00E-30
-0.0500 -0.4500 0.1500 1 8.18920E-31 kpt; spin; max resid(k); each band:
4.79E-31 4.93E-31 4.03E-31 5.72E-32 8.19E-31
-0.2500 -0.4000 0.0000 1 9.33098E-31 kpt; spin; max resid(k); each band:
8.66E-31 8.28E-31 2.57E-31 3.20E-32 9.33E-31
-0.2000 -0.4000 0.0500 1 7.48571E-31 kpt; spin; max resid(k); each band:
4.74E-31 6.40E-31 2.65E-31 5.66E-32 7.49E-31
-0.1500 -0.4000 0.1000 1 7.59912E-31 kpt; spin; max resid(k); each band:
5.56E-31 6.31E-31 3.39E-31 1.29E-31 7.60E-31
-0.1000 -0.4000 0.1500 1 3.91909E-29 kpt; spin; max resid(k); each band:
5.23E-31 5.13E-31 3.66E-31 6.09E-32 3.92E-29
-0.0500 -0.4000 0.2000 1 1.02944E-30 kpt; spin; max resid(k); each band:
5.11E-31 6.14E-31 5.58E-31 3.18E-32 1.03E-30
-0.3000 -0.3500 0.0000 1 8.36954E-31 kpt; spin; max resid(k); each band:
6.20E-31 8.37E-31 5.99E-32 2.78E-32 6.08E-31
-0.2500 -0.3500 0.0500 1 1.18775E-30 kpt; spin; max resid(k); each band:
1.19E-30 7.64E-31 1.12E-31 5.43E-32 8.15E-31
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654589379 1.40450654589379 1.40450654589379
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 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
2 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= 7.523364623631 7.523364623631 7.523364623631 bohr
= 3.981193107364 3.981193107364 3.981193107364 angstroms
Fermi (or HOMO) energy (hartree) = 0.08339 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 110 k points:
kpt# 1, nband= 5, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
-0.35304 0.05146 0.07659 0.07898 0.18286
kpt# 2, nband= 5, wtk= 0.00600, kpt= -0.0500 -0.2000 0.0000 (reduced coord)
-0.34342 -0.00526 0.06615 0.07173 0.18847
kpt# 3, nband= 5, wtk= 0.00600, kpt= -0.1000 -0.1500 0.0000 (reduced coord)
-0.34814 0.02649 0.06543 0.06733 0.20587
kpt# 4, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.1500 0.0500 (reduced coord)
-0.34577 0.01018 0.05841 0.07545 0.20074
kpt# 5, nband= 5, wtk= 0.00600, kpt= -0.0500 -0.3000 0.0000 (reduced coord)
-0.32833 -0.05998 0.05712 0.06115 0.17731
kpt# 6, nband= 5, wtk= 0.00600, kpt= -0.1000 -0.2500 0.0000 (reduced coord)
-0.33649 -0.02595 0.05448 0.05751 0.19828
kpt# 7, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.2500 0.0500 (reduced coord)
-0.33224 -0.04313 0.04519 0.06632 0.19233
kpt# 8, nband= 5, wtk= 0.00600, kpt= -0.1500 -0.2000 0.0000 (reduced coord)
-0.34093 0.00052 0.05261 0.05319 0.19657
kpt# 9, nband= 5, wtk= 0.01200, kpt= -0.1000 -0.2000 0.0500 (reduced coord)
-0.33868 -0.01259 0.04483 0.06221 0.20620
kpt# 10, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.2000 0.1000 (reduced coord)
-0.33426 -0.02979 0.03204 0.06992 0.21132
kpt# 11, nband= 5, wtk= 0.00600, kpt= -0.0500 -0.4000 0.0000 (reduced coord)
-0.31186 -0.10256 0.05189 0.05205 0.16811
kpt# 12, nband= 5, wtk= 0.00600, kpt= -0.1000 -0.3500 0.0000 (reduced coord)
-0.32051 -0.07535 0.04456 0.04738 0.18789
kpt# 13, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.3500 0.0500 (reduced coord)
-0.31574 -0.08946 0.03711 0.05629 0.18227
kpt# 14, nband= 5, wtk= 0.00600, kpt= -0.1500 -0.3000 0.0000 (reduced coord)
-0.32767 -0.04562 0.03921 0.04272 0.19445
kpt# 15, nband= 5, wtk= 0.01200, kpt= -0.1000 -0.3000 0.0500 (reduced coord)
-0.32390 -0.06031 0.03066 0.05231 0.19888
kpt# 16, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.3000 0.1000 (reduced coord)
-0.31853 -0.07482 0.01838 0.05890 0.20146
kpt# 17, nband= 5, wtk= 0.00600, kpt= -0.2000 -0.2500 0.0000 (reduced coord)
-0.33166 -0.02510 0.03913 0.03994 0.18115
kpt# 18, nband= 5, wtk= 0.01200, kpt= -0.1500 -0.2500 0.0500 (reduced coord)
-0.32962 -0.03482 0.03123 0.04692 0.19303
kpt# 19, nband= 5, wtk= 0.01200, kpt= -0.1000 -0.2500 0.1000 (reduced coord)
-0.32564 -0.04872 0.01826 0.05541 0.21234
kpt# 20, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.2500 0.1500 (reduced coord)
-0.31998 -0.06308 0.00389 0.06011 0.21709
kpt# 21, nband= 5, wtk= 0.00600, kpt= -0.0500 0.5000 0.0000 (reduced coord)
-0.30237 -0.12284 0.04622 0.05168 0.16371
kpt# 22, nband= 5, wtk= 0.00600, kpt= -0.1000 -0.4500 0.0000 (reduced coord)
-0.30552 -0.11061 0.03348 0.04551 0.18106
kpt# 23, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.4500 0.0500 (reduced coord)
-0.30293 -0.11790 0.03361 0.04990 0.17646
kpt# 24, nband= 5, wtk= 0.00600, kpt= -0.1500 -0.4000 0.0000 (reduced coord)
-0.31162 -0.08800 0.02317 0.03810 0.18912
kpt# 25, nband= 5, wtk= 0.01200, kpt= -0.1000 -0.4000 0.0500 (reduced coord)
-0.30798 -0.09973 0.02122 0.04422 0.19207
kpt# 26, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.4000 0.1000 (reduced coord)
-0.30381 -0.10873 0.01357 0.04857 0.19347
kpt# 27, nband= 5, wtk= 0.00600, kpt= -0.2000 -0.3500 0.0000 (reduced coord)
-0.31744 -0.06393 0.02061 0.03191 0.18196
kpt# 28, nband= 5, wtk= 0.01200, kpt= -0.1500 -0.3500 0.0500 (reduced coord)
-0.31429 -0.07545 0.01477 0.03760 0.19229
kpt# 29, nband= 5, wtk= 0.01200, kpt= -0.1000 -0.3500 0.1000 (reduced coord)
-0.30987 -0.08714 0.00442 0.04423 0.20765
kpt# 30, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.3500 0.1500 (reduced coord)
-0.30462 -0.09704 -0.00693 0.04742 0.20487
kpt# 31, nband= 5, wtk= 0.00600, kpt= -0.2500 -0.3000 0.0000 (reduced coord)
-0.32087 -0.04965 0.02639 0.02847 0.16676
kpt# 32, nband= 5, wtk= 0.01200, kpt= -0.2000 -0.3000 0.0500 (reduced coord)
-0.31907 -0.05608 0.01862 0.03234 0.17902
kpt# 33, nband= 5, wtk= 0.01200, kpt= -0.1500 -0.3000 0.1000 (reduced coord)
-0.31566 -0.06618 0.00579 0.03852 0.20044
kpt# 34, nband= 5, wtk= 0.01200, kpt= -0.1000 -0.3000 0.1500 (reduced coord)
-0.31087 -0.07713 -0.00834 0.04418 0.22348
kpt# 35, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.3000 0.2000 (reduced coord)
-0.30508 -0.08713 -0.02159 0.04674 0.20792
kpt# 36, nband= 5, wtk= 0.00600, kpt= -0.0500 0.4000 0.0000 (reduced coord)
-0.30738 -0.11235 0.04524 0.05586 0.16604
kpt# 37, nband= 5, wtk= 0.00600, kpt= -0.1000 0.4500 0.0000 (reduced coord)
-0.30065 -0.12070 0.02689 0.04894 0.17962
kpt# 38, nband= 5, wtk= 0.00600, kpt= -0.1500 0.5000 0.0000 (reduced coord)
-0.29941 -0.11430 0.01049 0.03943 0.18702
kpt# 39, nband= 5, wtk= 0.01200, kpt= -0.1000 0.5000 0.0500 (reduced coord)
-0.29893 -0.11871 0.01515 0.04290 0.18995
kpt# 40, nband= 5, wtk= 0.00600, kpt= -0.2000 -0.4500 0.0000 (reduced coord)
-0.30239 -0.09756 0.00115 0.03000 0.18017
kpt# 41, nband= 5, wtk= 0.01200, kpt= -0.1500 -0.4500 0.0500 (reduced coord)
-0.30016 -0.10626 0.00172 0.03379 0.19043
kpt# 42, nband= 5, wtk= 0.01200, kpt= -0.1000 -0.4500 0.1000 (reduced coord)
-0.29783 -0.11238 -0.00106 0.03660 0.20441
kpt# 43, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.4500 0.1500 (reduced coord)
-0.29575 -0.11488 -0.00643 0.03758 0.19468
kpt# 44, nband= 5, wtk= 0.00600, kpt= -0.2500 -0.4000 0.0000 (reduced coord)
-0.30650 -0.08065 0.00382 0.02273 0.16878
kpt# 45, nband= 5, wtk= 0.01200, kpt= -0.2000 -0.4000 0.0500 (reduced coord)
-0.30414 -0.08832 -0.00181 0.02549 0.18050
kpt# 46, nband= 5, wtk= 0.01200, kpt= -0.1500 -0.4000 0.1000 (reduced coord)
-0.30094 -0.09650 -0.00948 0.02867 0.20161
kpt# 47, nband= 5, wtk= 0.01200, kpt= -0.1000 -0.4000 0.1500 (reduced coord)
-0.29730 -0.10332 -0.01832 0.03218 0.21437
kpt# 48, nband= 5, wtk= 0.01200, kpt= -0.0500 -0.4000 0.2000 (reduced coord)
-0.29365 -0.10763 -0.02667 0.03397 0.19237
kpt# 49, nband= 5, wtk= 0.00600, kpt= -0.3000 -0.3500 0.0000 (reduced coord)
-0.30920 -0.07240 0.01568 0.01883 0.15409
kpt# 50, nband= 5, wtk= 0.01200, kpt= -0.2500 -0.3500 0.0500 (reduced coord)
-0.30776 -0.07588 0.00758 0.01997 0.16630
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7750E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0224E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2726E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
, next max= 9.2726E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94463401653629E+00
Hartree energy = 8.04693203048311E-01
XC energy =-4.34455870427939E+00
Ewald energy =-8.45626906283694E+00
PspCore energy = 7.28706307287600E-01
Loc. psp. energy=-2.41957821302042E+00
NL psp energy= 6.05496500754342E-01
>>>>>>>>> Etotal=-1.01368759525102E+01
Other information on the energy :
Total energy(eV)=-2.75838429172559E+02 ; Band energy (Ha)= -7.1637657614E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.08486946E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.08486945E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.08486946E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.3787E-05 GPa]
- sigma(1 1)= -2.37865041E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.37865041E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.37865041E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01657
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
P newkpt: treating 5 bands with npw= 174 for ikpt= 2
P newkpt: treating 5 bands with npw= 174 for ikpt= 3
P newkpt: treating 5 bands with npw= 175 for ikpt= 4
P newkpt: treating 5 bands with npw= 182 for ikpt= 5
P newkpt: treating 5 bands with npw= 176 for ikpt= 6
P newkpt: treating 5 bands with npw= 177 for ikpt= 7
P newkpt: treating 5 bands with npw= 174 for ikpt= 8
P newkpt: treating 5 bands with npw= 176 for ikpt= 9
P newkpt: treating 5 bands with npw= 179 for ikpt= 10
P newkpt: treating 5 bands with npw= 183 for ikpt= 11
P newkpt: treating 5 bands with npw= 185 for ikpt= 12
P newkpt: treating 5 bands with npw= 183 for ikpt= 13
P newkpt: treating 5 bands with npw= 180 for ikpt= 14
P newkpt: treating 5 bands with npw= 182 for ikpt= 15
P newkpt: treating 5 bands with npw= 184 for ikpt= 16
P newkpt: treating 5 bands with npw= 177 for ikpt= 17
P newkpt: treating 5 bands with npw= 179 for ikpt= 18
P newkpt: treating 5 bands with npw= 182 for ikpt= 19
P newkpt: treating 5 bands with npw= 180 for ikpt= 20
P newkpt: treating 5 bands with npw= 184 for ikpt= 21
P newkpt: treating 5 bands with npw= 182 for ikpt= 22
P newkpt: treating 5 bands with npw= 183 for ikpt= 23
P newkpt: treating 5 bands with npw= 184 for ikpt= 24
P newkpt: treating 5 bands with npw= 185 for ikpt= 25
P newkpt: treating 5 bands with npw= 185 for ikpt= 26
P newkpt: treating 5 bands with npw= 181 for ikpt= 27
P newkpt: treating 5 bands with npw= 182 for ikpt= 28
P newkpt: treating 5 bands with npw= 186 for ikpt= 29
P newkpt: treating 5 bands with npw= 184 for ikpt= 30
P newkpt: treating 5 bands with npw= 178 for ikpt= 31
P newkpt: treating 5 bands with npw= 181 for ikpt= 32
P newkpt: treating 5 bands with npw= 183 for ikpt= 33
P newkpt: treating 5 bands with npw= 183 for ikpt= 34
P newkpt: treating 5 bands with npw= 183 for ikpt= 35
P newkpt: treating 5 bands with npw= 179 for ikpt= 36
P newkpt: treating 5 bands with npw= 182 for ikpt= 37
P newkpt: treating 5 bands with npw= 180 for ikpt= 38
P newkpt: treating 5 bands with npw= 185 for ikpt= 39
P newkpt: treating 5 bands with npw= 184 for ikpt= 40
P newkpt: treating 5 bands with npw= 181 for ikpt= 41
P newkpt: treating 5 bands with npw= 187 for ikpt= 42
P newkpt: treating 5 bands with npw= 185 for ikpt= 43
P newkpt: treating 5 bands with npw= 183 for ikpt= 44
P newkpt: treating 5 bands with npw= 183 for ikpt= 45
P newkpt: treating 5 bands with npw= 184 for ikpt= 46
P newkpt: treating 5 bands with npw= 186 for ikpt= 47
P newkpt: treating 5 bands with npw= 184 for ikpt= 48
P newkpt: treating 5 bands with npw= 183 for ikpt= 49
P newkpt: treating 5 bands with npw= 185 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 184.771 184.731
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129676028676 -1.013E+01 2.427E-02 3.294E+00 0.000E+00 0.000E+00
ETOT 2 -10.136634447262 -6.958E-03 1.120E-04 1.151E-01 3.804E-29 3.804E-29
ETOT 3 -10.136841109267 -2.067E-04 5.096E-05 1.185E-02 3.804E-29 0.000E+00
ETOT 4 -10.136858490262 -1.738E-05 5.036E-06 6.822E-04 0.000E+00 0.000E+00
ETOT 5 -10.136856371975 2.118E-06 2.141E-06 2.834E-03 3.963E-30 3.963E-30
ETOT 6 -10.136858814239 -2.442E-06 3.533E-07 6.248E-04 3.864E-30 1.981E-31
ETOT 7 -10.136859356262 -5.420E-07 2.120E-07 1.640E-05 1.189E-30 9.907E-31
ETOT 8 -10.136859372493 -1.623E-08 5.207E-08 1.724E-06 9.907E-31 0.000E+00
ETOT 9 -10.136859373851 -1.357E-09 1.856E-08 2.193E-08 0.000E+00 0.000E+00
ETOT 10 -10.136859373863 -1.273E-11 4.804E-09 4.006E-09 0.000E+00 0.000E+00
ETOT 11 -10.136859373864 -4.832E-13 1.536E-09 2.537E-09 0.000E+00 0.000E+00
ETOT 12 -10.136859373866 -2.045E-12 4.132E-10 3.293E-10 0.000E+00 0.000E+00
ETOT 13 -10.136859373866 -2.114E-13 1.325E-10 8.560E-13 0.000E+00 0.000E+00
ETOT 14 -10.136859373866 7.638E-14 3.640E-11 5.387E-14 0.000E+00 0.000E+00
ETOT 15 -10.136859373866 -4.974E-14 1.144E-11 7.005E-15 0.000E+00 0.000E+00
ETOT 16 -10.136859373866 4.263E-14 3.160E-12 2.695E-15 0.000E+00 0.000E+00
ETOT 17 -10.136859373866 -1.776E-14 9.927E-13 1.969E-16 0.000E+00 0.000E+00
ETOT 18 -10.136859373866 5.329E-15 2.755E-13 7.040E-18 0.000E+00 0.000E+00
ETOT 19 -10.136859373866 -5.684E-14 8.641E-14 1.887E-18 0.000E+00 0.000E+00
ETOT 20 -10.136859373866 1.226E-13 2.409E-14 2.402E-19 0.000E+00 0.000E+00
ETOT 21 -10.136859373866 -7.461E-14 7.547E-15 4.070E-21 0.000E+00 0.000E+00
ETOT 22 -10.136859373866 -1.421E-14 2.113E-15 6.106E-22 0.000E+00 0.000E+00
ETOT 23 -10.136859373866 -6.040E-14 6.611E-16 6.125E-23 4.954E-32 4.954E-32
ETOT 24 -10.136859373866 5.151E-14 1.858E-16 9.915E-24 4.954E-32 0.000E+00
ETOT 25 -10.136859373866 6.928E-14 5.807E-17 1.103E-24 0.000E+00 0.000E+00
ETOT 26 -10.136859373866 -1.066E-14 1.637E-17 8.633E-25 0.000E+00 0.000E+00
ETOT 27 -10.136859373866 -7.105E-15 5.114E-18 1.396E-25 0.000E+00 0.000E+00
ETOT 28 -10.136859373866 -1.776E-14 1.446E-18 1.240E-28 0.000E+00 0.000E+00
ETOT 29 -10.136859373866 0.000E+00 4.513E-19 1.179E-28 0.000E+00 0.000E+00
ETOT 30 -10.136859373866 0.000E+00 1.279E-19 1.530E-28 0.000E+00 0.000E+00
At SCF step 30, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.69352556E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.69352556E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.69352556E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00
rprim= 1.2547695792E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -4.9472229768E-34 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -1.2547695792E-17
ucvol= 2.9914922835E+02 Bohr^3
lengths= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65413271250000E+00 2.65413271250000E+00 2.65413271250000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 0, total energy= -1.01368593738660E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136865460731 -1.014E+01 3.062E-08 3.979E-04 0.000E+00 0.000E+00
ETOT 2 -10.136866138970 -6.782E-07 4.210E-09 2.587E-05 9.902E-32 9.902E-32
ETOT 3 -10.136866163134 -2.416E-08 9.189E-10 2.080E-05 9.902E-32 0.000E+00
ETOT 4 -10.136866186264 -2.313E-08 1.169E-09 1.933E-06 9.902E-32 9.902E-32
ETOT 5 -10.136866188231 -1.968E-09 2.429E-10 2.016E-07 9.902E-32 0.000E+00
ETOT 6 -10.136866188365 -1.343E-10 7.218E-11 1.690E-08 0.000E+00 0.000E+00
ETOT 7 -10.136866188379 -1.391E-11 3.714E-11 5.477E-10 0.000E+00 0.000E+00
ETOT 8 -10.136866188380 -8.136E-13 5.910E-12 1.117E-10 5.415E-32 5.415E-32
ETOT 9 -10.136866188380 -9.948E-14 2.775E-12 4.618E-11 5.415E-32 0.000E+00
ETOT 10 -10.136866188380 -5.329E-15 5.251E-13 5.700E-12 0.000E+00 0.000E+00
ETOT 11 -10.136866188380 -4.086E-14 2.721E-13 7.710E-15 0.000E+00 0.000E+00
ETOT 12 -10.136866188380 -1.421E-14 4.564E-14 7.349E-16 0.000E+00 0.000E+00
ETOT 13 -10.136866188380 7.105E-15 2.350E-14 3.237E-16 0.000E+00 0.000E+00
ETOT 14 -10.136866188380 3.553E-15 4.028E-15 3.100E-17 0.000E+00 0.000E+00
At SCF step 14, etot is converged :
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.29459071E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.29459071E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.29459071E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5108349563E+00 7.5108349563E+00 7.5108349563E+00
rprim= -1.0488104728E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -3.1353310189E-18 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 1.0821116714E-18
ucvol= 2.9960541522E+02 Bohr^3
lengths= 7.5108349563E+00 7.5108349563E+00 7.5108349563E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65548116497559E+00 2.65548116497559E+00 2.65548116497559E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 1, total energy= -1.01368661883804E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136867523194 -1.014E+01 2.049E-07 4.558E-03 9.885E-32 9.885E-32
ETOT 2 -10.136875134418 -7.611E-06 3.443E-08 3.655E-04 8.897E-31 9.885E-31
ETOT 3 -10.136875598626 -4.642E-07 1.752E-08 2.398E-04 9.885E-31 0.000E+00
ETOT 4 -10.136875866853 -2.682E-07 1.538E-08 1.994E-05 2.471E-31 2.471E-31
ETOT 5 -10.136875888526 -2.167E-08 2.049E-09 2.333E-06 1.483E-31 2.966E-31
ETOT 6 -10.136875890080 -1.554E-09 1.005E-09 1.839E-07 2.966E-31 0.000E+00
ETOT 7 -10.136875890242 -1.622E-10 3.122E-10 6.792E-09 0.000E+00 0.000E+00
ETOT 8 -10.136875890251 -9.342E-12 7.754E-11 1.557E-09 0.000E+00 0.000E+00
ETOT 9 -10.136875890254 -2.585E-12 2.416E-11 4.758E-10 0.000E+00 0.000E+00
ETOT 10 -10.136875890254 -2.611E-13 6.834E-12 5.636E-11 0.000E+00 0.000E+00
ETOT 11 -10.136875890254 -6.573E-14 2.350E-12 8.132E-14 0.000E+00 0.000E+00
ETOT 12 -10.136875890254 -1.599E-14 5.991E-13 7.685E-15 0.000E+00 0.000E+00
ETOT 13 -10.136875890254 -1.776E-15 2.071E-13 5.527E-15 0.000E+00 0.000E+00
ETOT 14 -10.136875890254 -3.730E-14 5.374E-14 5.297E-16 0.000E+00 0.000E+00
ETOT 15 -10.136875890254 3.908E-14 1.850E-14 7.379E-18 0.000E+00 0.000E+00
ETOT 16 -10.136875890254 -5.862E-14 4.853E-15 2.081E-18 0.000E+00 0.000E+00
ETOT 17 -10.136875890254 9.770E-14 1.662E-15 1.476E-19 0.000E+00 0.000E+00
ETOT 18 -10.136875890254 -8.882E-14 4.394E-16 2.009E-20 0.000E+00 0.000E+00
ETOT 19 -10.136875890254 2.487E-14 1.497E-16 1.599E-21 7.414E-32 7.414E-32
ETOT 20 -10.136875890254 2.309E-14 3.982E-17 2.986E-22 7.414E-32 1.483E-31
ETOT 21 -10.136875890254 -3.197E-14 1.352E-17 1.187E-22 1.483E-31 0.000E+00
ETOT 22 -10.136875890254 1.421E-14 3.611E-18 1.207E-23 9.885E-32 9.885E-32
ETOT 23 -10.136875890254 6.217E-14 1.223E-18 2.795E-26 1.730E-31 7.414E-32
ETOT 24 -10.136875890254 7.105E-15 3.276E-19 1.006E-27 7.414E-32 0.000E+00
ETOT 25 -10.136875890254 -1.776E-15 1.108E-19 9.504E-29 0.000E+00 0.000E+00
At SCF step 25, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.96972057E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.96972057E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.96972057E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5237029483E+00 7.5237029483E+00 7.5237029483E+00
rprim= -3.3532025780E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.8411986299E-16 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -1.0327911252E-16
ucvol= 3.0114795837E+02 Bohr^3
lengths= 7.5237029483E+00 7.5237029483E+00 7.5237029483E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.66003068719363E+00 2.66003068719363E+00 2.66003068719363E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 2, total energy= -1.01368758902543E+01 Ha.
BROYDEN STEP NUMBER 3 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136875891121 -1.014E+01 1.126E-08 2.367E-06 0.000E+00 0.000E+00
ETOT 2 -10.136875894997 -3.876E-09 8.184E-11 2.187E-07 0.000E+00 0.000E+00
ETOT 3 -10.136875895313 -3.160E-10 1.195E-11 1.247E-07 0.000E+00 0.000E+00
ETOT 4 -10.136875895453 -1.396E-10 8.251E-12 9.655E-09 0.000E+00 0.000E+00
ETOT 5 -10.136875895464 -1.103E-11 9.869E-13 1.212E-09 0.000E+00 0.000E+00
ETOT 6 -10.136875895465 -8.296E-13 5.591E-13 9.176E-11 0.000E+00 0.000E+00
ETOT 7 -10.136875895465 -7.638E-14 1.271E-13 3.669E-12 0.000E+00 0.000E+00
ETOT 8 -10.136875895465 -1.421E-14 4.006E-14 9.055E-13 0.000E+00 0.000E+00
ETOT 9 -10.136875895465 6.573E-14 9.718E-15 2.253E-13 0.000E+00 0.000E+00
ETOT 10 -10.136875895465 -4.441E-14 3.446E-15 2.581E-14 0.000E+00 0.000E+00
ETOT 11 -10.136875895465 -7.105E-15 9.223E-16 4.028E-17 0.000E+00 0.000E+00
ETOT 12 -10.136875895465 -1.954E-14 2.963E-16 3.868E-18 0.000E+00 0.000E+00
ETOT 13 -10.136875895465 -4.619E-14 7.998E-17 3.372E-18 0.000E+00 0.000E+00
ETOT 14 -10.136875895465 -1.066E-14 2.608E-17 3.206E-19 0.000E+00 0.000E+00
ETOT 15 -10.136875895465 1.084E-13 7.025E-18 4.910E-21 0.000E+00 0.000E+00
ETOT 16 -10.136875895465 -7.105E-14 2.315E-18 1.147E-21 0.000E+00 0.000E+00
ETOT 17 -10.136875895465 6.040E-14 6.210E-19 8.073E-23 0.000E+00 0.000E+00
ETOT 18 -10.136875895465 -8.704E-14 2.063E-19 5.193E-24 0.000E+00 0.000E+00
ETOT 19 -10.136875895465 1.066E-14 5.508E-20 1.794E-24 0.000E+00 0.000E+00
ETOT 20 -10.136875895465 -1.066E-14 1.841E-20 7.502E-26 0.000E+00 0.000E+00
ETOT 21 -10.136875895465 -3.553E-15 4.901E-21 5.189E-27 0.000E+00 0.000E+00
ETOT 22 -10.136875895465 -3.553E-15 1.645E-21 5.074E-27 7.414E-32 7.414E-32
At SCF step 22, etot is converged :
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.24672605E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.24672604E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.24672605E-09 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5234094832E+00 7.5234094832E+00 7.5234094832E+00
rprim= -9.7383294803E-18 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.4707835846E-16 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -1.6169430613E-16
ucvol= 3.0111272056E+02 Bohr^3
lengths= 7.5234094832E+00 7.5234094832E+00 7.5234094832E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65992693162058E+00 2.65992693162058E+00 2.65992693162059E+00
Cartesian forces (hart/bohr); max,rms= 7.41431E-32 7.41431E-32 (free atoms)
-7.41430991809605E-32 7.41430991809605E-32 7.41430991809604E-32
7.41430991809605E-32 -7.41430991809605E-32 -7.41430991809604E-32
At the end of Broyden step 3, total energy= -1.01368758954649E+01 Ha.
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.2467E-07 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.8239E-24; max= 1.6448E-21
-0.0417 -0.0833 0.0000 1 2.68652E-31 kpt; spin; max resid(k); each band:
2.69E-31 8.44E-33 1.69E-32 5.08E-32 6.43E-32
-0.0417 -0.1667 0.0000 1 3.16611E-31 kpt; spin; max resid(k); each band:
3.17E-31 1.24E-32 1.33E-32 1.17E-32 1.30E-31
-0.0833 -0.1250 0.0000 1 7.36066E-31 kpt; spin; max resid(k); each band:
1.45E-31 6.98E-33 9.02E-33 3.05E-32 7.36E-31
-0.0417 -0.1250 0.0417 1 7.67864E-32 kpt; spin; max resid(k); each band:
5.29E-32 1.95E-32 1.42E-32 3.32E-32 7.68E-32
-0.0417 -0.2500 0.0000 1 7.92962E-31 kpt; spin; max resid(k); each band:
7.93E-31 3.80E-32 6.25E-33 1.22E-32 7.05E-32
-0.0833 -0.2083 0.0000 1 7.21120E-31 kpt; spin; max resid(k); each band:
7.21E-31 1.45E-32 7.59E-33 1.83E-32 2.24E-31
-0.0417 -0.2083 0.0417 1 1.37623E-30 kpt; spin; max resid(k); each band:
1.38E-30 2.93E-32 4.02E-33 1.61E-32 8.06E-32
-0.1250 -0.1667 0.0000 1 1.49656E-23 kpt; spin; max resid(k); each band:
6.74E-32 3.12E-32 1.57E-32 2.59E-32 1.50E-23
-0.0833 -0.1667 0.0417 1 1.64479E-21 kpt; spin; max resid(k); each band:
6.00E-31 1.66E-32 1.90E-32 1.78E-32 1.64E-21
-0.0417 -0.1667 0.0833 1 3.78082E-31 kpt; spin; max resid(k); each band:
3.78E-31 8.65E-33 1.97E-32 1.67E-32 1.49E-31
-0.0417 -0.3333 0.0000 1 1.65474E-30 kpt; spin; max resid(k); each band:
1.65E-30 3.01E-32 9.69E-33 2.42E-32 1.46E-31
-0.0833 -0.2917 0.0000 1 2.90558E-31 kpt; spin; max resid(k); each band:
2.91E-31 6.16E-32 1.29E-32 1.85E-32 2.09E-31
-0.0417 -0.2917 0.0417 1 4.54703E-31 kpt; spin; max resid(k); each band:
4.55E-31 2.95E-32 2.80E-32 2.46E-32 1.49E-31
-0.1250 -0.2500 0.0000 1 2.16709E-31 kpt; spin; max resid(k); each band:
2.17E-31 1.36E-32 7.22E-33 2.97E-32 9.78E-32
-0.0833 -0.2500 0.0417 1 5.40527E-31 kpt; spin; max resid(k); each band:
5.41E-31 1.76E-32 2.06E-32 3.26E-33 1.03E-31
-0.0417 -0.2500 0.0833 1 4.71991E-31 kpt; spin; max resid(k); each band:
4.72E-31 3.49E-32 1.63E-32 2.57E-32 3.48E-32
-0.1667 -0.2083 0.0000 1 1.97962E-31 kpt; spin; max resid(k); each band:
1.98E-31 1.56E-32 8.70E-33 1.73E-32 6.49E-32
-0.1250 -0.2083 0.0417 1 3.54201E-30 kpt; spin; max resid(k); each band:
3.54E-30 1.01E-32 9.85E-33 1.20E-32 1.84E-31
-0.0833 -0.2083 0.0833 1 3.39746E-28 kpt; spin; max resid(k); each band:
1.85E-30 1.06E-32 1.09E-32 2.02E-32 3.40E-28
-0.0417 -0.2083 0.1250 1 3.54531E-31 kpt; spin; max resid(k); each band:
3.55E-31 2.41E-32 9.74E-33 1.62E-32 9.67E-32
-0.0417 -0.4167 0.0000 1 6.78230E-31 kpt; spin; max resid(k); each band:
6.78E-31 4.90E-32 1.11E-32 2.49E-32 5.62E-32
-0.0833 -0.3750 0.0000 1 6.85978E-31 kpt; spin; max resid(k); each band:
6.86E-31 2.09E-32 2.10E-32 1.55E-32 3.85E-32
-0.0417 -0.3750 0.0417 1 4.74800E-31 kpt; spin; max resid(k); each band:
4.75E-31 1.88E-32 1.23E-32 8.73E-33 6.27E-32
-0.1250 -0.3333 0.0000 1 7.22971E-31 kpt; spin; max resid(k); each band:
7.23E-31 2.16E-32 2.20E-32 5.63E-33 3.71E-32
-0.0833 -0.3333 0.0417 1 1.56664E-31 kpt; spin; max resid(k); each band:
1.50E-31 4.38E-32 1.81E-32 1.07E-32 1.57E-31
-0.0417 -0.3333 0.0833 1 2.82389E-31 kpt; spin; max resid(k); each band:
2.82E-31 6.44E-32 2.03E-32 4.94E-32 6.20E-32
-0.1667 -0.2917 0.0000 1 2.68934E-31 kpt; spin; max resid(k); each band:
2.69E-31 1.82E-32 2.58E-32 5.22E-33 1.01E-31
-0.1250 -0.2917 0.0417 1 5.09866E-31 kpt; spin; max resid(k); each band:
5.10E-31 2.91E-32 1.18E-32 2.32E-32 9.59E-32
-0.0833 -0.2917 0.0833 1 2.42752E-31 kpt; spin; max resid(k); each band:
2.43E-31 3.56E-32 1.57E-32 9.77E-33 2.05E-31
-0.0417 -0.2917 0.1250 1 4.02402E-31 kpt; spin; max resid(k); each band:
4.02E-31 4.10E-32 1.66E-32 3.11E-32 1.22E-31
-0.2083 -0.2500 0.0000 1 1.57220E-30 kpt; spin; max resid(k); each band:
1.57E-30 3.58E-32 1.35E-32 4.66E-33 1.61E-31
-0.1667 -0.2500 0.0417 1 1.34988E-31 kpt; spin; max resid(k); each band:
1.18E-31 1.40E-32 1.50E-32 1.27E-32 1.35E-31
-0.1250 -0.2500 0.0833 1 1.85960E-31 kpt; spin; max resid(k); each band:
1.86E-31 8.92E-33 2.38E-32 1.08E-32 8.89E-32
-0.0833 -0.2500 0.1250 1 2.72783E-26 kpt; spin; max resid(k); each band:
6.59E-32 3.64E-32 4.49E-32 5.90E-33 2.73E-26
-0.0417 -0.2500 0.1667 1 1.09040E-30 kpt; spin; max resid(k); each band:
1.09E-30 5.84E-33 1.18E-32 1.69E-32 8.58E-32
-0.0417 0.5000 0.0000 1 8.88827E-32 kpt; spin; max resid(k); each band:
6.89E-32 8.89E-32 7.12E-32 1.34E-32 3.75E-32
-0.0833 -0.4583 0.0000 1 1.19001E-30 kpt; spin; max resid(k); each band:
1.19E-30 5.74E-32 2.01E-32 1.89E-32 6.83E-32
-0.0417 -0.4583 0.0417 1 1.53744E-31 kpt; spin; max resid(k); each band:
1.54E-31 2.66E-32 6.35E-32 3.66E-33 6.75E-32
-0.1250 -0.4167 0.0000 1 1.69775E-31 kpt; spin; max resid(k); each band:
1.70E-31 4.64E-32 1.68E-32 4.47E-33 4.53E-32
-0.0833 -0.4167 0.0417 1 5.25021E-31 kpt; spin; max resid(k); each band:
5.25E-31 2.53E-32 1.28E-32 2.43E-32 1.86E-31
-0.0417 -0.4167 0.0833 1 1.62563E-31 kpt; spin; max resid(k); each band:
9.84E-32 5.59E-32 3.28E-32 1.88E-32 1.63E-31
-0.1667 -0.3750 0.0000 1 5.65377E-31 kpt; spin; max resid(k); each band:
5.65E-31 3.99E-32 3.09E-32 2.26E-33 7.08E-32
-0.1250 -0.3750 0.0417 1 2.00571E-31 kpt; spin; max resid(k); each band:
2.01E-31 3.87E-32 1.80E-32 8.56E-33 9.29E-32
-0.0833 -0.3750 0.0833 1 1.21091E-31 kpt; spin; max resid(k); each band:
3.37E-32 1.77E-32 1.86E-32 2.82E-32 1.21E-31
-0.0417 -0.3750 0.1250 1 4.23743E-31 kpt; spin; max resid(k); each band:
4.24E-31 2.96E-32 1.41E-32 7.31E-33 1.36E-31
-0.2083 -0.3333 0.0000 1 1.98112E-31 kpt; spin; max resid(k); each band:
8.13E-32 2.65E-32 4.74E-32 2.35E-32 1.98E-31
-0.1667 -0.3333 0.0417 1 7.29435E-32 kpt; spin; max resid(k); each band:
2.87E-32 5.07E-32 8.65E-33 1.43E-32 7.29E-32
-0.1250 -0.3333 0.0833 1 2.41026E-31 kpt; spin; max resid(k); each band:
2.41E-31 3.33E-32 3.00E-32 5.05E-32 7.49E-32
-0.0833 -0.3333 0.1250 1 2.26817E-31 kpt; spin; max resid(k); each band:
2.27E-31 3.92E-32 1.17E-32 2.34E-32 8.19E-32
-0.0417 -0.3333 0.1667 1 7.06720E-31 kpt; spin; max resid(k); each band:
7.07E-31 3.45E-32 2.96E-32 1.51E-32 7.33E-32
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 6.4410E-31; max dE/dt= 1.5777E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654589379 1.40450654589379 1.40450654589379
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 7.4304960E-32 7.4304960E-32 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 3.8209144E-30 3.8209144E-30 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.523409483239 7.523409483239 7.523409483239 bohr
= 3.981216846046 3.981216846046 3.981216846046 angstroms
Fermi (or HOMO) energy (hartree) = 0.08372 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 182 k points:
kpt# 1, nband= 5, wtk= 0.00347, kpt= -0.0417 -0.0833 0.0000 (reduced coord)
-0.35409 0.05950 0.07884 0.08065 0.17689
kpt# 2, nband= 5, wtk= 0.00347, kpt= -0.0417 -0.1667 0.0000 (reduced coord)
-0.34731 0.01290 0.07059 0.07558 0.18818
kpt# 3, nband= 5, wtk= 0.00347, kpt= -0.0833 -0.1250 0.0000 (reduced coord)
-0.35066 0.03908 0.07040 0.07213 0.19705
kpt# 4, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.1250 0.0417 (reduced coord)
-0.34898 0.02549 0.06553 0.07819 0.19509
kpt# 5, nband= 5, wtk= 0.00347, kpt= -0.0417 -0.2500 0.0000 (reduced coord)
-0.33617 -0.03504 0.06223 0.06732 0.18073
kpt# 6, nband= 5, wtk= 0.00347, kpt= -0.0833 -0.2083 0.0000 (reduced coord)
-0.34236 -0.00534 0.06101 0.06568 0.19838
kpt# 7, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.2083 0.0417 (reduced coord)
-0.33920 -0.02038 0.05444 0.07152 0.19228
kpt# 8, nband= 5, wtk= 0.00347, kpt= -0.1250 -0.1667 0.0000 (reduced coord)
-0.34560 0.01721 0.06011 0.06112 0.20470
kpt# 9, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.1667 0.0417 (reduced coord)
-0.34397 0.00580 0.05480 0.06833 0.20796
kpt# 10, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.1667 0.0833 (reduced coord)
-0.34074 -0.00952 0.04522 0.07469 0.20647
kpt# 11, nband= 5, wtk= 0.00347, kpt= -0.0417 -0.3333 0.0000 (reduced coord)
-0.32246 -0.07732 0.05586 0.05892 0.17135
kpt# 12, nband= 5, wtk= 0.00347, kpt= -0.0833 -0.2917 0.0000 (reduced coord)
-0.33017 -0.05019 0.05334 0.05596 0.18906
kpt# 13, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.2917 0.0417 (reduced coord)
-0.32613 -0.06399 0.04617 0.06297 0.18296
kpt# 14, nband= 5, wtk= 0.00347, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.33592 -0.02335 0.05080 0.05201 0.20014
kpt# 15, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.2500 0.0417 (reduced coord)
-0.33296 -0.03671 0.04294 0.06082 0.19980
kpt# 16, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.2500 0.0833 (reduced coord)
-0.32866 -0.05071 0.03240 0.06660 0.19916
kpt# 17, nband= 5, wtk= 0.00347, kpt= -0.1667 -0.2083 0.0000 (reduced coord)
-0.33896 -0.00479 0.04929 0.04945 0.19174
kpt# 18, nband= 5, wtk= 0.00694, kpt= -0.1250 -0.2083 0.0417 (reduced coord)
-0.33743 -0.01390 0.04347 0.05620 0.19996
kpt# 19, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.2083 0.0833 (reduced coord)
-0.33439 -0.02701 0.03360 0.06403 0.21231
kpt# 20, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.2083 0.1250 (reduced coord)
-0.32997 -0.04102 0.02189 0.06847 0.21447
kpt# 21, nband= 5, wtk= 0.00347, kpt= -0.0417 -0.4167 0.0000 (reduced coord)
-0.30931 -0.10879 0.05228 0.05244 0.16470
kpt# 22, nband= 5, wtk= 0.00347, kpt= -0.0833 -0.3750 0.0000 (reduced coord)
-0.31631 -0.08851 0.04616 0.04876 0.18079
kpt# 23, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.3750 0.0417 (reduced coord)
-0.31242 -0.09915 0.04105 0.05546 0.17546
kpt# 24, nband= 5, wtk= 0.00347, kpt= -0.1250 -0.3333 0.0000 (reduced coord)
-0.32304 -0.06403 0.04008 0.04443 0.19356
kpt# 25, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.3333 0.0417 (reduced coord)
-0.31946 -0.07639 0.03435 0.05235 0.19152
kpt# 26, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.3333 0.0833 (reduced coord)
-0.31497 -0.08766 0.02531 0.05748 0.19099
kpt# 27, nband= 5, wtk= 0.00347, kpt= -0.1667 -0.2917 0.0000 (reduced coord)
-0.32819 -0.04078 0.03724 0.04082 0.19108
kpt# 28, nband= 5, wtk= 0.00694, kpt= -0.1250 -0.2917 0.0417 (reduced coord)
-0.32552 -0.05211 0.03059 0.04811 0.19788
kpt# 29, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.2917 0.0833 (reduced coord)
-0.32165 -0.06429 0.02049 0.05535 0.20538
kpt# 30, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.2917 0.1250 (reduced coord)
-0.31676 -0.07584 0.00953 0.05870 0.20632
kpt# 31, nband= 5, wtk= 0.00347, kpt= -0.2083 -0.2500 0.0000 (reduced coord)
-0.33097 -0.02636 0.03815 0.03881 0.17890
kpt# 32, nband= 5, wtk= 0.00694, kpt= -0.1667 -0.2500 0.0417 (reduced coord)
-0.32956 -0.03322 0.03239 0.04377 0.18773
kpt# 33, nband= 5, wtk= 0.00694, kpt= -0.1250 -0.2500 0.0833 (reduced coord)
-0.32678 -0.04384 0.02237 0.05089 0.20327
kpt# 34, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.2500 0.1250 (reduced coord)
-0.32277 -0.05562 0.01057 0.05682 0.22008
kpt# 35, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.2500 0.1667 (reduced coord)
-0.31768 -0.06714 -0.00143 0.05925 0.21572
kpt# 36, nband= 5, wtk= 0.00347, kpt= -0.0417 0.5000 0.0000 (reduced coord)
-0.30249 -0.12320 0.04833 0.05224 0.16147
kpt# 37, nband= 5, wtk= 0.00347, kpt= -0.0833 -0.4583 0.0000 (reduced coord)
-0.30477 -0.11450 0.03838 0.04774 0.17558
kpt# 38, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.4583 0.0417 (reduced coord)
-0.30288 -0.11973 0.03881 0.05100 0.17120
kpt# 39, nband= 5, wtk= 0.00347, kpt= -0.1250 -0.4167 0.0000 (reduced coord)
-0.30963 -0.09744 0.02867 0.04182 0.18778
kpt# 40, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.4167 0.0417 (reduced coord)
-0.30671 -0.10647 0.02822 0.04677 0.18576
kpt# 41, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.4167 0.0833 (reduced coord)
-0.30358 -0.11311 0.02282 0.05004 0.18546
kpt# 42, nband= 5, wtk= 0.00347, kpt= -0.1667 -0.3750 0.0000 (reduced coord)
-0.31507 -0.07635 0.02265 0.03605 0.18837
kpt# 43, nband= 5, wtk= 0.00694, kpt= -0.1250 -0.3750 0.0417 (reduced coord)
-0.31208 -0.08689 0.02016 0.04122 0.19318
kpt# 44, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.3750 0.0833 (reduced coord)
-0.30841 -0.09643 0.01330 0.04681 0.19933
kpt# 45, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.3750 0.1250 (reduced coord)
-0.30433 -0.10409 0.00498 0.04907 0.19813
kpt# 46, nband= 5, wtk= 0.00347, kpt= -0.2083 -0.3333 0.0000 (reduced coord)
-0.31949 -0.05746 0.02292 0.03161 0.17968
kpt# 47, nband= 5, wtk= 0.00694, kpt= -0.1667 -0.3333 0.0417 (reduced coord)
-0.31716 -0.06639 0.01760 0.03607 0.18862
kpt# 48, nband= 5, wtk= 0.00694, kpt= -0.1250 -0.3333 0.0833 (reduced coord)
-0.31382 -0.07638 0.00863 0.04208 0.20245
kpt# 49, nband= 5, wtk= 0.00694, kpt= -0.0833 -0.3333 0.1250 (reduced coord)
-0.30965 -0.08593 -0.00145 0.04674 0.21344
kpt# 50, nband= 5, wtk= 0.00694, kpt= -0.0417 -0.3333 0.1667 (reduced coord)
-0.30493 -0.09415 -0.01146 0.04828 0.20451
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7749E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0223E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2725E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
, next max= 9.2725E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94461516557821E+00
Hartree energy = 8.04704786067844E-01
XC energy =-4.34454854614347E+00
Ewald energy =-8.45621864089505E+00
PspCore energy = 7.28693272259605E-01
Loc. psp. energy=-2.41961578203070E+00
NL psp energy= 6.05493849698663E-01
>>>>>>>>> Etotal=-1.01368758954649E+01
Other information on the energy :
Total energy(eV)=-2.75838427620277E+02 ; Band energy (Ha)= -7.1640063908E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.24672605E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.24672604E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.24672605E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.6680E-05 GPa]
- sigma(1 1)= -3.66799419E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.66799418E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.66799420E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01657
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 174 for ikpt= 1
P newkpt: treating 5 bands with npw= 172 for ikpt= 2
P newkpt: treating 5 bands with npw= 174 for ikpt= 3
P newkpt: treating 5 bands with npw= 175 for ikpt= 4
P newkpt: treating 5 bands with npw= 174 for ikpt= 5
P newkpt: treating 5 bands with npw= 174 for ikpt= 6
P newkpt: treating 5 bands with npw= 174 for ikpt= 7
P newkpt: treating 5 bands with npw= 173 for ikpt= 8
P newkpt: treating 5 bands with npw= 174 for ikpt= 9
P newkpt: treating 5 bands with npw= 175 for ikpt= 10
P newkpt: treating 5 bands with npw= 184 for ikpt= 11
P newkpt: treating 5 bands with npw= 182 for ikpt= 12
P newkpt: treating 5 bands with npw= 183 for ikpt= 13
P newkpt: treating 5 bands with npw= 176 for ikpt= 14
P newkpt: treating 5 bands with npw= 178 for ikpt= 15
P newkpt: treating 5 bands with npw= 181 for ikpt= 16
P newkpt: treating 5 bands with npw= 173 for ikpt= 17
P newkpt: treating 5 bands with npw= 177 for ikpt= 18
P newkpt: treating 5 bands with npw= 179 for ikpt= 19
P newkpt: treating 5 bands with npw= 180 for ikpt= 20
P newkpt: treating 5 bands with npw= 183 for ikpt= 21
P newkpt: treating 5 bands with npw= 185 for ikpt= 22
P newkpt: treating 5 bands with npw= 184 for ikpt= 23
P newkpt: treating 5 bands with npw= 182 for ikpt= 24
P newkpt: treating 5 bands with npw= 184 for ikpt= 25
P newkpt: treating 5 bands with npw= 183 for ikpt= 26
P newkpt: treating 5 bands with npw= 178 for ikpt= 27
P newkpt: treating 5 bands with npw= 181 for ikpt= 28
P newkpt: treating 5 bands with npw= 184 for ikpt= 29
P newkpt: treating 5 bands with npw= 183 for ikpt= 30
P newkpt: treating 5 bands with npw= 180 for ikpt= 31
P newkpt: treating 5 bands with npw= 180 for ikpt= 32
P newkpt: treating 5 bands with npw= 183 for ikpt= 33
P newkpt: treating 5 bands with npw= 181 for ikpt= 34
P newkpt: treating 5 bands with npw= 181 for ikpt= 35
P newkpt: treating 5 bands with npw= 182 for ikpt= 36
P newkpt: treating 5 bands with npw= 186 for ikpt= 37
P newkpt: treating 5 bands with npw= 183 for ikpt= 38
P newkpt: treating 5 bands with npw= 184 for ikpt= 39
P newkpt: treating 5 bands with npw= 184 for ikpt= 40
P newkpt: treating 5 bands with npw= 183 for ikpt= 41
P newkpt: treating 5 bands with npw= 183 for ikpt= 42
P newkpt: treating 5 bands with npw= 186 for ikpt= 43
P newkpt: treating 5 bands with npw= 186 for ikpt= 44
P newkpt: treating 5 bands with npw= 184 for ikpt= 45
P newkpt: treating 5 bands with npw= 184 for ikpt= 46
P newkpt: treating 5 bands with npw= 182 for ikpt= 47
P newkpt: treating 5 bands with npw= 184 for ikpt= 48
P newkpt: treating 5 bands with npw= 185 for ikpt= 49
P newkpt: treating 5 bands with npw= 184 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 184.942 184.899
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129379549930 -1.013E+01 2.484E-02 3.319E+00 0.000E+00 0.000E+00
ETOT 2 -10.136620154641 -7.241E-03 5.561E-04 1.213E-01 0.000E+00 0.000E+00
ETOT 3 -10.136694515095 -7.436E-05 6.335E-05 1.052E-01 2.536E-29 2.536E-29
ETOT 4 -10.136848299480 -1.538E-04 9.868E-05 9.512E-03 2.853E-29 3.170E-30
ETOT 5 -10.136858728476 -1.043E-05 2.095E-06 7.553E-04 3.170E-30 0.000E+00
ETOT 6 -10.136859315559 -5.871E-07 3.764E-06 1.027E-04 0.000E+00 0.000E+00
ETOT 7 -10.136859341173 -2.561E-08 1.374E-07 5.140E-05 1.486E-31 1.486E-31
ETOT 8 -10.136859401859 -6.069E-08 2.115E-07 3.748E-06 4.954E-32 1.981E-31
ETOT 9 -10.136859407573 -5.714E-09 9.680E-09 1.795E-08 1.981E-31 0.000E+00
ETOT 10 -10.136859407577 -4.158E-12 3.691E-08 9.863E-09 0.000E+00 0.000E+00
ETOT 11 -10.136859407584 -6.374E-12 1.921E-09 1.040E-09 0.000E+00 0.000E+00
ETOT 12 -10.136859407584 -7.123E-13 7.770E-09 2.390E-11 0.000E+00 0.000E+00
ETOT 13 -10.136859407584 -6.573E-14 4.113E-10 4.595E-12 0.000E+00 0.000E+00
ETOT 14 -10.136859407584 -2.842E-14 1.669E-09 5.863E-13 0.000E+00 0.000E+00
ETOT 15 -10.136859407584 6.573E-14 8.923E-11 1.463E-13 0.000E+00 0.000E+00
ETOT 16 -10.136859407585 -7.638E-14 3.623E-10 1.964E-14 0.000E+00 0.000E+00
ETOT 17 -10.136859407584 6.040E-14 1.946E-11 4.104E-19 0.000E+00 0.000E+00
ETOT 18 -10.136859407584 1.066E-14 7.880E-11 1.933E-19 0.000E+00 0.000E+00
ETOT 19 -10.136859407584 2.487E-14 4.246E-12 1.307E-20 0.000E+00 0.000E+00
ETOT 20 -10.136859407584 -2.665E-14 1.716E-11 4.636E-22 0.000E+00 0.000E+00
ETOT 21 -10.136859407584 8.882E-15 9.263E-13 3.367E-23 0.000E+00 0.000E+00
ETOT 22 -10.136859407584 -1.954E-14 3.738E-12 6.335E-24 0.000E+00 0.000E+00
ETOT 23 -10.136859407584 2.665E-14 2.020E-13 6.954E-25 0.000E+00 0.000E+00
ETOT 24 -10.136859407584 -2.842E-14 8.145E-13 3.077E-26 0.000E+00 0.000E+00
ETOT 25 -10.136859407584 1.066E-14 4.407E-14 7.879E-27 0.000E+00 0.000E+00
ETOT 26 -10.136859407584 -1.776E-15 1.775E-13 9.372E-28 0.000E+00 0.000E+00
ETOT 27 -10.136859407584 1.776E-15 9.611E-15 9.045E-29 0.000E+00 0.000E+00
At SCF step 27, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.69206967E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.69206967E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.69206967E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00
rprim= 1.2547695792E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -4.9472229768E-34 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -1.2547695792E-17
ucvol= 2.9914922835E+02 Bohr^3
lengths= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65413271250000E+00 2.65413271250000E+00 2.65413271250000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 0, total energy= -1.01368594075844E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136865483911 -1.014E+01 1.381E-06 3.973E-04 0.000E+00 0.000E+00
ETOT 2 -10.136866136433 -6.525E-07 1.501E-07 3.496E-05 5.446E-31 5.446E-31
ETOT 3 -10.136866185121 -4.869E-08 4.139E-08 2.076E-05 5.941E-31 1.485E-31
ETOT 4 -10.136866208329 -2.321E-08 1.490E-09 1.625E-06 1.485E-31 0.000E+00
ETOT 5 -10.136866210162 -1.833E-09 3.643E-09 2.013E-07 0.000E+00 0.000E+00
ETOT 6 -10.136866210295 -1.335E-10 1.259E-10 1.534E-08 0.000E+00 0.000E+00
ETOT 7 -10.136866210309 -1.389E-11 4.568E-10 5.959E-10 0.000E+00 0.000E+00
ETOT 8 -10.136866210310 -8.864E-13 2.015E-11 1.424E-10 0.000E+00 0.000E+00
ETOT 9 -10.136866210310 -2.434E-13 7.899E-11 3.795E-11 0.000E+00 0.000E+00
ETOT 10 -10.136866210310 -3.375E-14 3.670E-12 4.364E-12 0.000E+00 0.000E+00
ETOT 11 -10.136866210310 2.487E-14 1.413E-11 6.532E-15 0.000E+00 0.000E+00
ETOT 12 -10.136866210310 7.105E-15 6.690E-13 6.156E-16 0.000E+00 0.000E+00
ETOT 13 -10.136866210310 -2.842E-14 2.554E-12 5.154E-16 0.000E+00 0.000E+00
ETOT 14 -10.136866210310 2.842E-14 1.219E-13 4.877E-17 0.000E+00 0.000E+00
ETOT 15 -10.136866210310 -5.329E-15 4.631E-13 7.177E-19 0.000E+00 0.000E+00
ETOT 16 -10.136866210310 -4.263E-14 2.221E-14 1.813E-19 0.000E+00 0.000E+00
ETOT 17 -10.136866210310 4.441E-14 8.417E-14 1.278E-20 0.000E+00 0.000E+00
ETOT 18 -10.136866210310 8.882E-15 4.047E-15 8.201E-22 0.000E+00 0.000E+00
ETOT 19 -10.136866210310 -3.375E-14 1.532E-14 2.544E-22 0.000E+00 0.000E+00
ETOT 20 -10.136866210310 3.730E-14 7.378E-16 9.893E-24 0.000E+00 0.000E+00
ETOT 21 -10.136866210310 -1.954E-14 2.790E-15 6.988E-25 0.000E+00 0.000E+00
ETOT 22 -10.136866210310 1.243E-14 1.345E-16 8.112E-25 0.000E+00 0.000E+00
ETOT 23 -10.136866210310 -5.329E-15 5.085E-16 1.928E-26 0.000E+00 0.000E+00
ETOT 24 -10.136866210310 0.000E+00 2.453E-17 1.351E-26 0.000E+00 0.000E+00
At SCF step 24, etot is converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.29346181E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.29346181E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.29346181E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5108316775E+00 7.5108316775E+00 7.5108316775E+00
rprim= -1.0488109307E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -3.1353323877E-18 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 1.0821121438E-18
ucvol= 2.9960502284E+02 Bohr^3
lengths= 7.5108316775E+00 7.5108316775E+00 7.5108316775E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65548000574056E+00 2.65548000574056E+00 2.65548000574056E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 1, total energy= -1.01368662103102E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136867536577 -1.014E+01 1.253E-06 4.555E-03 0.000E+00 0.000E+00
ETOT 2 -10.136874883756 -7.347E-06 2.671E-07 4.658E-04 3.954E-31 3.954E-31
ETOT 3 -10.136875606173 -7.224E-07 1.055E-07 2.396E-04 7.908E-31 3.954E-31
ETOT 4 -10.136875874438 -2.683E-07 1.267E-08 1.780E-05 3.954E-31 0.000E+00
ETOT 5 -10.136875895751 -2.131E-08 2.152E-08 2.332E-06 1.977E-31 1.977E-31
ETOT 6 -10.136875897298 -1.547E-09 1.259E-09 1.718E-07 1.977E-31 0.000E+00
ETOT 7 -10.136875897461 -1.637E-10 3.250E-09 7.274E-09 0.000E+00 0.000E+00
ETOT 8 -10.136875897472 -1.027E-11 2.281E-10 1.888E-09 0.000E+00 0.000E+00
ETOT 9 -10.136875897475 -3.480E-12 5.848E-10 4.067E-10 0.000E+00 0.000E+00
ETOT 10 -10.136875897475 -2.469E-13 4.288E-11 4.553E-11 0.000E+00 0.000E+00
ETOT 11 -10.136875897475 3.553E-15 1.084E-10 7.680E-14 0.000E+00 0.000E+00
ETOT 12 -10.136875897475 4.263E-14 7.992E-12 7.525E-15 0.000E+00 0.000E+00
ETOT 13 -10.136875897475 -7.994E-14 2.023E-11 7.104E-15 0.000E+00 0.000E+00
ETOT 14 -10.136875897475 4.086E-14 1.496E-12 6.715E-16 0.000E+00 0.000E+00
ETOT 15 -10.136875897475 -3.020E-14 3.783E-12 1.096E-17 0.000E+00 0.000E+00
ETOT 16 -10.136875897475 2.842E-14 2.806E-13 2.177E-18 0.000E+00 0.000E+00
ETOT 17 -10.136875897475 1.954E-14 7.091E-13 1.481E-19 0.000E+00 0.000E+00
ETOT 18 -10.136875897475 -7.638E-14 5.266E-14 9.159E-21 0.000E+00 0.000E+00
ETOT 19 -10.136875897475 3.020E-14 1.331E-13 3.828E-21 0.000E+00 0.000E+00
ETOT 20 -10.136875897475 -3.553E-15 9.889E-15 1.973E-22 0.000E+00 0.000E+00
ETOT 21 -10.136875897475 6.217E-14 2.499E-14 1.296E-23 0.000E+00 0.000E+00
ETOT 22 -10.136875897475 3.908E-14 1.858E-15 1.032E-23 0.000E+00 0.000E+00
ETOT 23 -10.136875897475 -4.441E-14 4.697E-15 2.278E-25 0.000E+00 0.000E+00
ETOT 24 -10.136875897475 7.105E-15 3.490E-16 1.175E-25 6.178E-32 6.178E-32
ETOT 25 -10.136875897475 7.105E-15 8.829E-16 8.184E-27 6.178E-32 0.000E+00
At SCF step 25, etot is converged :
for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.15939740E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.15939740E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.15939740E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5236949636E+00 7.5236949636E+00 7.5236949636E+00
rprim= -2.6146714881E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.1834349975E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 6.1649764805E-17
ucvol= 3.0114699958E+02 Bohr^3
lengths= 7.5236949636E+00 7.5236949636E+00 7.5236949636E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.66002786417910E+00 2.66002786417910E+00 2.66002786417910E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 2, total energy= -1.01368758974752E+01 Ha.
BROYDEN STEP NUMBER 3 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136875898484 -1.014E+01 1.379E-08 2.655E-06 0.000E+00 0.000E+00
ETOT 2 -10.136875902752 -4.268E-09 5.673E-10 2.771E-07 1.977E-31 1.977E-31
ETOT 3 -10.136875903187 -4.348E-10 1.279E-10 1.399E-07 1.483E-31 4.943E-32
ETOT 4 -10.136875903343 -1.565E-10 1.526E-11 1.028E-08 4.943E-32 0.000E+00
ETOT 5 -10.136875903356 -1.245E-11 1.961E-11 1.360E-09 0.000E+00 0.000E+00
ETOT 6 -10.136875903356 -8.171E-13 1.456E-12 9.966E-11 0.000E+00 0.000E+00
ETOT 7 -10.136875903356 -1.243E-13 2.712E-12 4.264E-12 0.000E+00 0.000E+00
ETOT 8 -10.136875903357 -5.684E-14 1.914E-13 1.120E-12 0.000E+00 0.000E+00
ETOT 9 -10.136875903356 6.750E-14 4.359E-13 2.335E-13 0.000E+00 0.000E+00
ETOT 10 -10.136875903356 4.619E-14 2.866E-14 2.599E-14 0.000E+00 0.000E+00
ETOT 11 -10.136875903357 -8.349E-14 7.381E-14 4.482E-17 0.000E+00 0.000E+00
ETOT 12 -10.136875903357 -5.862E-14 4.774E-15 4.424E-18 0.000E+00 0.000E+00
ETOT 13 -10.136875903357 7.283E-14 1.277E-14 4.289E-18 0.000E+00 0.000E+00
ETOT 14 -10.136875903357 -5.151E-14 8.253E-16 4.050E-19 0.000E+00 0.000E+00
ETOT 15 -10.136875903357 7.105E-15 2.216E-15 6.665E-21 0.000E+00 0.000E+00
ETOT 16 -10.136875903357 1.066E-14 1.435E-16 1.278E-21 0.000E+00 0.000E+00
ETOT 17 -10.136875903357 -7.994E-14 3.854E-16 8.667E-23 0.000E+00 0.000E+00
ETOT 18 -10.136875903357 2.842E-14 2.498E-17 5.381E-24 0.000E+00 0.000E+00
ETOT 19 -10.136875903357 3.553E-15 6.712E-17 2.304E-24 0.000E+00 0.000E+00
ETOT 20 -10.136875903357 3.553E-15 4.350E-18 1.176E-25 0.000E+00 0.000E+00
At SCF step 20, etot is converged :
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.61410812E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.61410812E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.61410814E-10 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5233841595E+00 7.5233841595E+00 7.5233841595E+00
rprim= 2.7195041308E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 2.4465820501E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 8.5251036490E-18
ucvol= 3.0110967993E+02 Bohr^3
lengths= 7.5233841595E+00 7.5233841595E+00 7.5233841595E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65991797831352E+00 2.65991797831352E+00 2.65991797831352E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 3, total energy= -1.01368759033566E+01 Ha.
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 7.6141E-08 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.1083E-21; max= 4.3499E-18
-0.0357 -0.0714 0.0000 1 5.26114E-29 kpt; spin; max resid(k); each band:
5.26E-29 8.27E-30 4.02E-31 6.40E-31 4.62E-29
-0.0357 -0.1429 0.0000 1 4.48102E-29 kpt; spin; max resid(k); each band:
4.48E-29 1.23E-29 3.04E-31 1.62E-30 3.94E-29
-0.0714 -0.1071 0.0000 1 4.72100E-29 kpt; spin; max resid(k); each band:
4.72E-29 1.06E-29 3.23E-31 1.03E-30 4.12E-29
-0.0357 -0.1071 0.0357 1 4.71810E-29 kpt; spin; max resid(k); each band:
4.72E-29 1.12E-29 8.70E-31 9.99E-31 4.03E-29
-0.0357 -0.2143 0.0000 1 3.80075E-29 kpt; spin; max resid(k); each band:
3.80E-29 1.63E-29 2.33E-31 2.11E-30 3.64E-29
-0.0714 -0.1786 0.0000 1 4.62686E-29 kpt; spin; max resid(k); each band:
3.91E-29 1.40E-29 2.43E-31 4.62E-30 4.63E-29
-0.0357 -0.1786 0.0357 1 3.95442E-29 kpt; spin; max resid(k); each band:
3.95E-29 1.47E-29 2.54E-30 1.57E-30 3.74E-29
-0.1071 -0.1429 0.0000 1 4.34989E-18 kpt; spin; max resid(k); each band:
4.62E-29 1.49E-29 2.58E-31 1.96E-30 4.35E-18
-0.0714 -0.1429 0.0357 1 2.58322E-23 kpt; spin; max resid(k); each band:
4.28E-29 1.35E-29 1.33E-30 2.29E-30 2.58E-23
-0.0357 -0.1429 0.0714 1 4.00819E-29 kpt; spin; max resid(k); each band:
3.86E-29 1.30E-29 1.99E-30 9.48E-31 4.01E-29
-0.0357 -0.2857 0.0000 1 3.68280E-29 kpt; spin; max resid(k); each band:
3.68E-29 1.83E-29 1.86E-31 3.12E-30 3.68E-29
-0.0714 -0.2500 0.0000 1 4.48157E-29 kpt; spin; max resid(k); each band:
3.43E-29 1.73E-29 1.99E-31 7.51E-30 4.48E-29
-0.0357 -0.2500 0.0357 1 3.70875E-29 kpt; spin; max resid(k); each band:
3.71E-29 1.76E-29 4.03E-30 1.81E-30 3.66E-29
-0.1071 -0.2143 0.0000 1 9.50162E-29 kpt; spin; max resid(k); each band:
3.32E-29 1.64E-29 1.91E-31 8.81E-30 9.50E-29
-0.0714 -0.2143 0.0357 1 8.48197E-29 kpt; spin; max resid(k); each band:
3.65E-29 1.68E-29 4.97E-30 4.48E-30 8.48E-29
-0.0357 -0.2143 0.0714 1 3.59971E-29 kpt; spin; max resid(k); each band:
3.60E-29 1.67E-29 6.16E-30 1.29E-30 3.53E-29
-0.1429 -0.1786 0.0000 1 2.21536E-27 kpt; spin; max resid(k); each band:
2.42E-29 1.83E-29 1.91E-31 1.73E-30 2.22E-27
-0.1071 -0.1786 0.0357 1 2.20036E-23 kpt; spin; max resid(k); each band:
2.70E-29 1.77E-29 3.87E-30 2.18E-30 2.20E-23
-0.0714 -0.1786 0.0714 1 1.68057E-21 kpt; spin; max resid(k); each band:
3.20E-29 1.57E-29 4.94E-30 2.15E-30 1.68E-21
-0.0357 -0.1786 0.1071 1 3.98939E-29 kpt; spin; max resid(k); each band:
3.80E-29 1.49E-29 3.51E-30 8.27E-31 3.99E-29
-0.0357 -0.3571 0.0000 1 3.95743E-29 kpt; spin; max resid(k); each band:
3.55E-29 1.82E-29 1.46E-31 3.88E-30 3.96E-29
-0.0714 -0.3214 0.0000 1 3.93736E-29 kpt; spin; max resid(k); each band:
3.38E-29 1.89E-29 1.55E-31 9.19E-30 3.94E-29
-0.0357 -0.3214 0.0357 1 3.97760E-29 kpt; spin; max resid(k); each band:
3.47E-29 1.88E-29 5.23E-30 2.57E-30 3.98E-29
-0.1071 -0.2857 0.0000 1 4.09066E-29 kpt; spin; max resid(k); each band:
3.09E-29 1.73E-29 1.60E-31 1.13E-29 4.09E-29
-0.0714 -0.2857 0.0357 1 3.87288E-29 kpt; spin; max resid(k); each band:
3.46E-29 1.79E-29 7.13E-30 3.65E-30 3.87E-29
-0.0357 -0.2857 0.0714 1 3.75568E-29 kpt; spin; max resid(k); each band:
3.30E-29 1.86E-29 7.95E-30 2.02E-30 3.76E-29
-0.1429 -0.2500 0.0000 1 7.03831E-29 kpt; spin; max resid(k); each band:
2.88E-29 1.67E-29 1.67E-31 8.23E-30 7.04E-29
-0.1071 -0.2500 0.0357 1 4.51901E-29 kpt; spin; max resid(k); each band:
3.07E-29 1.78E-29 7.57E-30 3.84E-30 4.52E-29
-0.0714 -0.2500 0.0714 1 4.65348E-29 kpt; spin; max resid(k); each band:
3.26E-29 1.78E-29 8.56E-30 2.62E-30 4.65E-29
-0.0357 -0.2500 0.1071 1 3.43505E-29 kpt; spin; max resid(k); each band:
3.44E-29 1.66E-29 8.06E-30 1.87E-30 3.22E-29
-0.1786 -0.2143 0.0000 1 2.69066E-29 kpt; spin; max resid(k); each band:
2.69E-29 1.89E-29 1.64E-30 1.62E-31 2.02E-29
-0.1429 -0.2143 0.0357 1 2.66288E-29 kpt; spin; max resid(k); each band:
2.66E-29 1.86E-29 4.24E-30 1.47E-30 2.24E-29
-0.1071 -0.2143 0.0714 1 1.02676E-28 kpt; spin; max resid(k); each band:
2.81E-29 1.68E-29 8.41E-30 1.86E-30 1.03E-28
-0.0714 -0.2143 0.1071 1 5.99625E-23 kpt; spin; max resid(k); each band:
2.88E-29 1.61E-29 7.63E-30 1.83E-30 6.00E-23
-0.0357 -0.2143 0.1429 1 2.98942E-29 kpt; spin; max resid(k); each band:
2.99E-29 1.52E-29 3.89E-30 7.72E-31 2.97E-29
-0.0357 -0.4286 0.0000 1 4.38762E-29 kpt; spin; max resid(k); each band:
3.13E-29 1.72E-29 4.08E-30 8.75E-31 4.39E-29
-0.0714 -0.3929 0.0000 1 4.03893E-29 kpt; spin; max resid(k); each band:
3.59E-29 1.79E-29 1.01E-29 1.35E-31 4.04E-29
-0.0357 -0.3929 0.0357 1 4.00458E-29 kpt; spin; max resid(k); each band:
3.21E-29 1.79E-29 7.77E-30 1.87E-30 4.00E-29
-0.1071 -0.3571 0.0000 1 3.84398E-29 kpt; spin; max resid(k); each band:
3.04E-29 1.79E-29 1.22E-29 1.62E-31 3.84E-29
-0.0714 -0.3571 0.0357 1 3.92692E-29 kpt; spin; max resid(k); each band:
3.22E-29 1.84E-29 9.38E-30 2.19E-30 3.93E-29
-0.0357 -0.3571 0.0714 1 3.82015E-29 kpt; spin; max resid(k); each band:
3.06E-29 1.78E-29 9.07E-30 1.62E-30 3.82E-29
-0.1429 -0.3214 0.0000 1 5.34425E-29 kpt; spin; max resid(k); each band:
2.80E-29 1.65E-29 1.13E-29 1.74E-31 5.34E-29
-0.1071 -0.3214 0.0357 1 3.61001E-29 kpt; spin; max resid(k); each band:
2.87E-29 1.69E-29 9.91E-30 2.89E-30 3.61E-29
-0.0714 -0.3214 0.0714 1 3.68487E-29 kpt; spin; max resid(k); each band:
3.09E-29 1.70E-29 1.06E-29 2.04E-30 3.68E-29
-0.0357 -0.3214 0.1071 1 3.30573E-29 kpt; spin; max resid(k); each band:
3.01E-29 1.64E-29 1.00E-29 1.69E-30 3.31E-29
-0.1786 -0.2857 0.0000 1 2.61232E-29 kpt; spin; max resid(k); each band:
2.61E-29 1.71E-29 7.38E-30 1.46E-31 2.42E-29
-0.1429 -0.2857 0.0357 1 2.63296E-29 kpt; spin; max resid(k); each band:
2.57E-29 1.72E-29 8.68E-30 1.98E-30 2.63E-29
-0.1071 -0.2857 0.0714 1 3.36920E-29 kpt; spin; max resid(k); each band:
2.68E-29 1.72E-29 1.08E-29 1.82E-30 3.37E-29
-0.0714 -0.2857 0.1071 1 4.11712E-29 kpt; spin; max resid(k); each band:
2.71E-29 1.57E-29 9.68E-30 1.65E-30 4.12E-29
-0.0357 -0.2857 0.1429 1 2.75653E-29 kpt; spin; max resid(k); each band:
2.72E-29 1.56E-29 7.13E-30 2.14E-30 2.76E-29
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654589379 1.40450654589379 1.40450654589379
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 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
2 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= 7.523384159462 7.523384159462 7.523384159462 bohr
= 3.981203445281 3.981203445281 3.981203445281 angstroms
Fermi (or HOMO) energy (hartree) = 0.08393 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 280 k points:
kpt# 1, nband= 5, wtk= 0.00219, kpt= -0.0357 -0.0714 0.0000 (reduced coord)
-0.35473 0.06497 0.08026 0.08167 0.17257
kpt# 2, nband= 5, wtk= 0.00219, kpt= -0.0357 -0.1429 0.0000 (reduced coord)
-0.34969 0.02601 0.07368 0.07794 0.18662
kpt# 3, nband= 5, wtk= 0.00219, kpt= -0.0714 -0.1071 0.0000 (reduced coord)
-0.35218 0.04798 0.07372 0.07519 0.18968
kpt# 4, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.1071 0.0357 (reduced coord)
-0.35093 0.03651 0.07015 0.07985 0.18989
kpt# 5, nband= 5, wtk= 0.00219, kpt= -0.0357 -0.2143 0.0000 (reduced coord)
-0.34126 -0.01593 0.06633 0.07139 0.18324
kpt# 6, nband= 5, wtk= 0.00219, kpt= -0.0714 -0.1786 0.0000 (reduced coord)
-0.34601 0.00997 0.06580 0.07069 0.19672
kpt# 7, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.1786 0.0357 (reduced coord)
-0.34361 -0.00319 0.06093 0.07483 0.19189
kpt# 8, nband= 5, wtk= 0.00219, kpt= -0.1071 -0.1429 0.0000 (reduced coord)
-0.34844 0.02931 0.06537 0.06645 0.20734
kpt# 9, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.1429 0.0357 (reduced coord)
-0.34722 0.01940 0.06154 0.07226 0.20392
kpt# 10, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.1429 0.0714 (reduced coord)
-0.34480 0.00584 0.05420 0.07745 0.20190
kpt# 11, nband= 5, wtk= 0.00219, kpt= -0.0357 -0.2857 0.0000 (reduced coord)
-0.33028 -0.05517 0.05985 0.06409 0.17498
kpt# 12, nband= 5, wtk= 0.00219, kpt= -0.0714 -0.2500 0.0000 (reduced coord)
-0.33662 -0.03005 0.05848 0.06330 0.19003
kpt# 13, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.2500 0.0357 (reduced coord)
-0.33336 -0.04277 0.05314 0.06777 0.18444
kpt# 14, nband= 5, wtk= 0.00219, kpt= -0.1071 -0.2143 0.0000 (reduced coord)
-0.34117 -0.00625 0.05706 0.06016 0.20300
kpt# 15, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.2143 0.0357 (reduced coord)
-0.33885 -0.01819 0.05151 0.06659 0.19964
kpt# 16, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.2143 0.0714 (reduced coord)
-0.33546 -0.03111 0.04283 0.07137 0.19770
kpt# 17, nband= 5, wtk= 0.00219, kpt= -0.1429 -0.1786 0.0000 (reduced coord)
-0.34351 0.01020 0.05621 0.05675 0.19962
kpt# 18, nband= 5, wtk= 0.00437, kpt= -0.1071 -0.1786 0.0357 (reduced coord)
-0.34233 0.00196 0.05207 0.06249 0.20526
kpt# 19, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.1786 0.0714 (reduced coord)
-0.33999 -0.01001 0.04447 0.06929 0.21107
kpt# 20, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.1786 0.1071 (reduced coord)
-0.33654 -0.02306 0.03500 0.07328 0.21041
kpt# 21, nband= 5, wtk= 0.00219, kpt= -0.0357 -0.3571 0.0000 (reduced coord)
-0.31825 -0.08855 0.05517 0.05753 0.16758
kpt# 22, nband= 5, wtk= 0.00219, kpt= -0.0714 -0.3214 0.0000 (reduced coord)
-0.32515 -0.06687 0.05295 0.05502 0.18191
kpt# 23, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.3214 0.0357 (reduced coord)
-0.32152 -0.07796 0.04736 0.06067 0.17667
kpt# 24, nband= 5, wtk= 0.00219, kpt= -0.1071 -0.2857 0.0000 (reduced coord)
-0.33100 -0.04355 0.05034 0.05125 0.19584
kpt# 25, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.2857 0.0357 (reduced coord)
-0.32797 -0.05526 0.04362 0.05914 0.19168
kpt# 26, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.2857 0.0714 (reduced coord)
-0.32407 -0.06667 0.03520 0.06377 0.19002
kpt# 27, nband= 5, wtk= 0.00219, kpt= -0.1429 -0.2500 0.0000 (reduced coord)
-0.33524 -0.02229 0.04815 0.04827 0.19741
kpt# 28, nband= 5, wtk= 0.00437, kpt= -0.1071 -0.2500 0.0357 (reduced coord)
-0.33308 -0.03279 0.04140 0.05604 0.20130
kpt# 29, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.2500 0.0714 (reduced coord)
-0.32990 -0.04442 0.03267 0.06266 0.20401
kpt# 30, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.2500 0.1071 (reduced coord)
-0.32581 -0.05598 0.02298 0.06586 0.20447
kpt# 31, nband= 5, wtk= 0.00219, kpt= -0.1786 -0.2143 0.0000 (reduced coord)
-0.33745 -0.00880 0.04692 0.04694 0.18835
kpt# 32, nband= 5, wtk= 0.00437, kpt= -0.1429 -0.2143 0.0357 (reduced coord)
-0.33634 -0.01540 0.04244 0.05200 0.19483
kpt# 33, nband= 5, wtk= 0.00437, kpt= -0.1071 -0.2143 0.0714 (reduced coord)
-0.33413 -0.02559 0.03464 0.05883 0.20629
kpt# 34, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.2143 0.1071 (reduced coord)
-0.33089 -0.03707 0.02498 0.06446 0.21713
kpt# 35, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.2143 0.1429 (reduced coord)
-0.32671 -0.04865 0.01465 0.06691 0.21569
kpt# 36, nband= 5, wtk= 0.00219, kpt= -0.0357 -0.4286 0.0000 (reduced coord)
-0.30767 -0.11267 0.05257 0.05271 0.16255
kpt# 37, nband= 5, wtk= 0.00219, kpt= -0.0714 -0.3929 0.0000 (reduced coord)
-0.31334 -0.09709 0.04752 0.04978 0.17547
kpt# 38, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.3929 0.0357 (reduced coord)
-0.31015 -0.10532 0.04382 0.05495 0.17095
kpt# 39, nband= 5, wtk= 0.00219, kpt= -0.1071 -0.3571 0.0000 (reduced coord)
-0.31929 -0.07733 0.04167 0.04601 0.18896
kpt# 40, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.3571 0.0357 (reduced coord)
-0.31610 -0.08742 0.03771 0.05245 0.18484
kpt# 41, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.3571 0.0714 (reduced coord)
-0.31237 -0.09631 0.03080 0.05653 0.18365
kpt# 42, nband= 5, wtk= 0.00219, kpt= -0.1429 -0.3214 0.0000 (reduced coord)
-0.32454 -0.05625 0.03739 0.04235 0.19422
kpt# 43, nband= 5, wtk= 0.00437, kpt= -0.1071 -0.3214 0.0357 (reduced coord)
-0.32180 -0.06673 0.03277 0.04881 0.19550
kpt# 44, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.3214 0.0714 (reduced coord)
-0.31829 -0.07698 0.02502 0.05496 0.19711
kpt# 45, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.3214 0.1071 (reduced coord)
-0.31415 -0.08630 0.01646 0.05756 0.19732
kpt# 46, nband= 5, wtk= 0.00219, kpt= -0.1786 -0.2857 0.0000 (reduced coord)
-0.32841 -0.03797 0.03621 0.03954 0.18778
kpt# 47, nband= 5, wtk= 0.00437, kpt= -0.1429 -0.2857 0.0357 (reduced coord)
-0.32642 -0.04681 0.03085 0.04512 0.19479
kpt# 48, nband= 5, wtk= 0.00437, kpt= -0.1071 -0.2857 0.0714 (reduced coord)
-0.32352 -0.05693 0.02242 0.05174 0.20395
kpt# 49, nband= 5, wtk= 0.00437, kpt= -0.0714 -0.2857 0.1071 (reduced coord)
-0.31980 -0.06710 0.01300 0.05655 0.21047
kpt# 50, nband= 5, wtk= 0.00437, kpt= -0.0357 -0.2857 0.1429 (reduced coord)
-0.31537 -0.07663 0.00338 0.05817 0.20847
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7749E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0224E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2725E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
, next max= 9.2725E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94462580729539E+00
Hartree energy = 8.04698238727975E-01
XC energy =-4.34455427561958E+00
Ewald energy =-8.45624710460057E+00
PspCore energy = 7.28700630648061E-01
Loc. psp. energy=-2.41959455581847E+00
NL psp energy= 6.05495356010618E-01
>>>>>>>>> Etotal=-1.01368759033566E+01
Other information on the energy :
Total energy(eV)=-2.75838427835021E+02 ; Band energy (Ha)= -7.1638703997E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.61410812E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.61410812E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.61410814E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.2401E-05 GPa]
- sigma(1 1)= -2.24014766E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.24014766E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.24014766E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
Unit cell volume ucvol= 2.9914923E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.513 => boxcut(ratio)= 2.01657
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 171 for ikpt= 1
P newkpt: treating 5 bands with npw= 172 for ikpt= 2
P newkpt: treating 5 bands with npw= 173 for ikpt= 3
P newkpt: treating 5 bands with npw= 173 for ikpt= 4
P newkpt: treating 5 bands with npw= 172 for ikpt= 5
P newkpt: treating 5 bands with npw= 174 for ikpt= 6
P newkpt: treating 5 bands with npw= 173 for ikpt= 7
P newkpt: treating 5 bands with npw= 173 for ikpt= 8
P newkpt: treating 5 bands with npw= 174 for ikpt= 9
P newkpt: treating 5 bands with npw= 174 for ikpt= 10
P newkpt: treating 5 bands with npw= 179 for ikpt= 11
P newkpt: treating 5 bands with npw= 176 for ikpt= 12
P newkpt: treating 5 bands with npw= 179 for ikpt= 13
P newkpt: treating 5 bands with npw= 174 for ikpt= 14
P newkpt: treating 5 bands with npw= 176 for ikpt= 15
P newkpt: treating 5 bands with npw= 179 for ikpt= 16
P newkpt: treating 5 bands with npw= 173 for ikpt= 17
P newkpt: treating 5 bands with npw= 174 for ikpt= 18
P newkpt: treating 5 bands with npw= 177 for ikpt= 19
P newkpt: treating 5 bands with npw= 178 for ikpt= 20
P newkpt: treating 5 bands with npw= 185 for ikpt= 21
P newkpt: treating 5 bands with npw= 185 for ikpt= 22
P newkpt: treating 5 bands with npw= 183 for ikpt= 23
P newkpt: treating 5 bands with npw= 180 for ikpt= 24
P newkpt: treating 5 bands with npw= 183 for ikpt= 25
P newkpt: treating 5 bands with npw= 184 for ikpt= 26
P newkpt: treating 5 bands with npw= 178 for ikpt= 27
P newkpt: treating 5 bands with npw= 179 for ikpt= 28
P newkpt: treating 5 bands with npw= 181 for ikpt= 29
P newkpt: treating 5 bands with npw= 180 for ikpt= 30
P newkpt: treating 5 bands with npw= 175 for ikpt= 31
P newkpt: treating 5 bands with npw= 177 for ikpt= 32
P newkpt: treating 5 bands with npw= 179 for ikpt= 33
P newkpt: treating 5 bands with npw= 180 for ikpt= 34
P newkpt: treating 5 bands with npw= 182 for ikpt= 35
P newkpt: treating 5 bands with npw= 183 for ikpt= 36
P newkpt: treating 5 bands with npw= 184 for ikpt= 37
P newkpt: treating 5 bands with npw= 183 for ikpt= 38
P newkpt: treating 5 bands with npw= 186 for ikpt= 39
P newkpt: treating 5 bands with npw= 185 for ikpt= 40
P newkpt: treating 5 bands with npw= 186 for ikpt= 41
P newkpt: treating 5 bands with npw= 181 for ikpt= 42
P newkpt: treating 5 bands with npw= 183 for ikpt= 43
P newkpt: treating 5 bands with npw= 186 for ikpt= 44
P newkpt: treating 5 bands with npw= 184 for ikpt= 45
P newkpt: treating 5 bands with npw= 178 for ikpt= 46
P newkpt: treating 5 bands with npw= 182 for ikpt= 47
P newkpt: treating 5 bands with npw= 183 for ikpt= 48
P newkpt: treating 5 bands with npw= 185 for ikpt= 49
P newkpt: treating 5 bands with npw= 184 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
setup2: Arith. and geom. avg. npw (full set) are 184.914 184.871
================================================================================
BROYDEN STEP NUMBER 0 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129503226153 -1.013E+01 2.460E-02 3.317E+00 0.000E+00 0.000E+00
ETOT 2 -10.136623007773 -7.120E-03 2.617E-04 1.200E-01 3.804E-29 3.804E-29
ETOT 3 -10.136696221524 -7.321E-05 7.403E-05 1.042E-01 8.877E-29 7.609E-29
ETOT 4 -10.136848381927 -1.522E-04 1.208E-05 9.449E-03 7.688E-29 2.378E-30
ETOT 5 -10.136858751253 -1.037E-05 2.946E-06 7.490E-04 2.279E-30 2.972E-31
ETOT 6 -10.136859333567 -5.823E-07 1.527E-06 1.020E-04 3.468E-31 1.486E-31
ETOT 7 -10.136859358120 -2.455E-08 5.233E-07 5.190E-05 2.477E-31 2.972E-31
ETOT 8 -10.136859419252 -6.113E-08 2.130E-07 3.771E-06 7.430E-32 2.229E-31
ETOT 9 -10.136859424956 -5.704E-09 9.890E-08 1.792E-08 2.229E-31 0.000E+00
ETOT 10 -10.136859424960 -4.116E-12 3.635E-08 9.837E-09 0.000E+00 0.000E+00
ETOT 11 -10.136859424967 -6.287E-12 1.745E-08 1.041E-09 0.000E+00 0.000E+00
ETOT 12 -10.136859424967 -8.118E-13 6.392E-09 2.388E-11 4.954E-32 4.954E-32
ETOT 13 -10.136859424967 -5.862E-14 3.086E-09 4.577E-12 4.954E-32 0.000E+00
ETOT 14 -10.136859424967 9.237E-14 1.117E-09 5.794E-13 0.000E+00 0.000E+00
ETOT 15 -10.136859424967 -7.283E-14 5.419E-10 1.480E-13 0.000E+00 0.000E+00
ETOT 16 -10.136859424967 2.665E-14 1.958E-10 1.991E-14 0.000E+00 0.000E+00
ETOT 17 -10.136859424967 4.086E-14 9.537E-11 4.006E-19 0.000E+00 0.000E+00
ETOT 18 -10.136859424967 0.000E+00 3.442E-11 1.888E-19 0.000E+00 0.000E+00
ETOT 19 -10.136859424967 3.908E-14 1.683E-11 1.214E-20 0.000E+00 0.000E+00
ETOT 20 -10.136859424967 -4.263E-14 6.077E-12 4.453E-22 0.000E+00 0.000E+00
ETOT 21 -10.136859424967 8.882E-15 2.982E-12 4.067E-22 0.000E+00 0.000E+00
ETOT 22 -10.136859424967 -2.132E-14 1.077E-12 3.079E-23 0.000E+00 0.000E+00
ETOT 23 -10.136859424967 2.132E-14 5.302E-13 1.484E-23 0.000E+00 0.000E+00
ETOT 24 -10.136859424967 1.776E-15 1.917E-13 3.120E-24 0.000E+00 0.000E+00
ETOT 25 -10.136859424967 -2.665E-14 9.455E-14 3.966E-23 0.000E+00 0.000E+00
ETOT 26 -10.136859424967 0.000E+00 3.424E-14 6.574E-25 0.000E+00 0.000E+00
ETOT 27 -10.136859424967 1.776E-15 1.691E-14 3.422E-26 0.000E+00 0.000E+00
At SCF step 27, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.69266704E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.69266704E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.69266704E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00
rprim= 1.2547695792E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -4.9472229768E-34 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 -1.2547695792E-17
ucvol= 2.9914922835E+02 Bohr^3
lengths= 7.5070209567E+00 7.5070209567E+00 7.5070209567E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65413271250000E+00 2.65413271250000E+00 2.65413271250000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 0, total energy= -1.01368594249673E+01 Ha.
BROYDEN STEP NUMBER 1 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136865503925 -1.014E+01 5.841E-08 3.975E-04 0.000E+00 0.000E+00
ETOT 2 -10.136866198792 -6.949E-07 4.303E-09 2.761E-05 0.000E+00 0.000E+00
ETOT 3 -10.136866205565 -6.773E-09 4.682E-09 2.079E-05 4.951E-32 4.951E-32
ETOT 4 -10.136866226797 -2.123E-08 7.230E-10 4.012E-06 4.951E-32 0.000E+00
ETOT 5 -10.136866230687 -3.890E-09 1.742E-09 2.015E-07 0.000E+00 0.000E+00
ETOT 6 -10.136866230821 -1.344E-10 5.537E-11 2.571E-08 0.000E+00 0.000E+00
ETOT 7 -10.136866230838 -1.633E-11 1.114E-10 5.101E-10 0.000E+00 0.000E+00
ETOT 8 -10.136866230838 -4.281E-13 5.495E-12 8.535E-11 0.000E+00 0.000E+00
ETOT 9 -10.136866230838 -6.217E-14 7.482E-12 1.045E-11 0.000E+00 0.000E+00
ETOT 10 -10.136866230838 -1.421E-14 4.220E-13 5.924E-12 0.000E+00 0.000E+00
ETOT 11 -10.136866230838 7.105E-14 7.954E-13 9.973E-13 0.000E+00 0.000E+00
ETOT 12 -10.136866230838 -1.954E-14 4.688E-14 3.163E-15 0.000E+00 0.000E+00
ETOT 13 -10.136866230838 -5.151E-14 8.670E-14 3.610E-16 0.000E+00 0.000E+00
ETOT 14 -10.136866230838 1.066E-14 5.242E-15 1.004E-17 0.000E+00 0.000E+00
ETOT 15 -10.136866230838 1.066E-14 9.584E-15 2.526E-19 6.170E-32 6.170E-32
ETOT 16 -10.136866230838 2.132E-14 5.910E-16 3.830E-20 6.170E-32 0.000E+00
ETOT 17 -10.136866230838 -3.197E-14 1.075E-15 4.737E-20 0.000E+00 0.000E+00
ETOT 18 -10.136866230838 6.928E-14 6.686E-17 5.103E-21 0.000E+00 0.000E+00
ETOT 19 -10.136866230838 -6.750E-14 1.213E-16 1.718E-23 0.000E+00 0.000E+00
ETOT 20 -10.136866230838 -2.132E-14 7.574E-18 3.066E-24 0.000E+00 0.000E+00
ETOT 21 -10.136866230838 -1.599E-14 1.372E-17 2.942E-25 0.000E+00 0.000E+00
ETOT 22 -10.136866230838 7.105E-15 8.585E-19 4.426E-27 0.000E+00 0.000E+00
ETOT 23 -10.136866230838 1.776E-15 1.555E-18 4.091E-28 0.000E+00 0.000E+00
At SCF step 23, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.29327156E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.29327156E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.29327156E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5108330228E+00 7.5108330228E+00 7.5108330228E+00
rprim= -1.0488107428E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 -3.1353318261E-18 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 1.0821119500E-18
ucvol= 2.9960518384E+02 Bohr^3
lengths= 7.5108330228E+00 7.5108330228E+00 7.5108330228E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65548048138728E+00 2.65548048138728E+00 2.65548048138728E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 1, total energy= -1.01368662308381E+01 Ha.
BROYDEN STEP NUMBER 2 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136867537081 -1.014E+01 7.801E-07 4.563E-03 6.178E-32 6.178E-32
ETOT 2 -10.136875216039 -7.679E-06 6.972E-08 3.436E-04 2.595E-31 1.977E-31
ETOT 3 -10.136875621078 -4.050E-07 1.533E-08 2.401E-04 3.954E-31 1.977E-31
ETOT 4 -10.136875889348 -2.683E-07 1.859E-08 2.067E-05 1.977E-31 0.000E+00
ETOT 5 -10.136875911329 -2.198E-08 2.731E-09 2.336E-06 2.966E-31 2.966E-31
ETOT 6 -10.136875912886 -1.558E-09 2.658E-09 1.876E-07 2.966E-31 0.000E+00
ETOT 7 -10.136875913049 -1.621E-10 6.375E-10 6.682E-09 0.000E+00 0.000E+00
ETOT 8 -10.136875913058 -9.189E-12 4.054E-10 1.483E-09 0.000E+00 0.000E+00
ETOT 9 -10.136875913060 -2.323E-12 9.861E-11 4.962E-10 0.000E+00 0.000E+00
ETOT 10 -10.136875913060 -3.002E-13 6.990E-11 5.961E-11 0.000E+00 0.000E+00
ETOT 11 -10.136875913060 -1.119E-13 1.801E-11 8.417E-14 0.000E+00 0.000E+00
ETOT 12 -10.136875913060 1.332E-13 1.257E-11 7.963E-15 0.000E+00 0.000E+00
ETOT 13 -10.136875913060 -8.171E-14 3.250E-12 5.105E-15 0.000E+00 0.000E+00
ETOT 14 -10.136875913060 -2.665E-14 2.300E-12 4.908E-16 1.483E-31 1.483E-31
ETOT 15 -10.136875913060 5.862E-14 5.916E-13 6.614E-18 6.796E-32 8.032E-32
ETOT 16 -10.136875913060 -7.461E-14 4.231E-13 1.987E-18 8.032E-32 0.000E+00
ETOT 17 -10.136875913060 3.730E-14 1.081E-13 1.392E-19 0.000E+00 0.000E+00
ETOT 18 -10.136875913060 5.329E-14 7.800E-14 1.933E-20 0.000E+00 0.000E+00
ETOT 19 -10.136875913060 -5.862E-14 1.979E-14 1.576E-21 0.000E+00 0.000E+00
ETOT 20 -10.136875913060 -5.329E-15 1.439E-14 2.981E-22 0.000E+00 0.000E+00
ETOT 21 -10.136875913060 5.329E-15 3.633E-15 3.106E-23 0.000E+00 0.000E+00
At SCF step 21, etot is converged :
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.28039177E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.28039177E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.28039177E-07 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5237078307E+00 7.5237078307E+00 7.5237078307E+00
rprim= 2.9449692002E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.1847705734E-17 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 6.0934251992E-18
ucvol= 3.0114854465E+02 Bohr^3
lengths= 7.5237078307E+00 7.5237078307E+00 7.5237078307E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.66003241337267E+00 2.66003241337267E+00 2.66003241337267E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 2, total energy= -1.01368759130604E+01 Ha.
BROYDEN STEP NUMBER 3 ------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.136875914152 -1.014E+01 1.731E-08 2.868E-06 0.000E+00 0.000E+00
ETOT 2 -10.136875918866 -4.713E-09 1.220E-09 2.582E-07 0.000E+00 0.000E+00
ETOT 3 -10.136875919231 -3.654E-10 1.386E-11 1.511E-07 5.561E-32 5.561E-32
ETOT 4 -10.136875919400 -1.691E-10 1.507E-11 1.184E-08 5.561E-32 0.000E+00
ETOT 5 -10.136875919413 -1.343E-11 1.357E-12 1.468E-09 6.179E-32 6.179E-32
ETOT 6 -10.136875919415 -1.023E-12 1.793E-12 1.120E-10 6.179E-32 0.000E+00
ETOT 7 -10.136875919415 -2.665E-14 2.922E-13 4.414E-12 0.000E+00 0.000E+00
ETOT 8 -10.136875919415 -3.375E-14 2.449E-13 1.075E-12 0.000E+00 0.000E+00
ETOT 9 -10.136875919415 6.573E-14 4.202E-14 2.777E-13 0.000E+00 0.000E+00
ETOT 10 -10.136875919415 -8.349E-14 3.848E-14 3.201E-14 0.000E+00 0.000E+00
ETOT 11 -10.136875919415 8.882E-15 7.015E-15 4.916E-17 0.000E+00 0.000E+00
ETOT 12 -10.136875919415 -1.776E-14 6.298E-15 4.701E-18 0.000E+00 0.000E+00
ETOT 13 -10.136875919415 -5.151E-14 1.153E-15 4.016E-18 0.000E+00 0.000E+00
ETOT 14 -10.136875919415 9.059E-14 1.049E-15 3.824E-19 0.000E+00 0.000E+00
ETOT 15 -10.136875919415 -3.553E-15 1.917E-16 5.722E-21 0.000E+00 0.000E+00
ETOT 16 -10.136875919415 -3.553E-15 1.760E-16 1.398E-21 0.000E+00 0.000E+00
At SCF step 16, etot is converged :
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84629240E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.84629239E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.84629240E-10 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.5233848291E+00 7.5233848291E+00 7.5233848291E+00
rprim= 3.8277480194E-17 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 1.4919121135E-18 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 4.2562781840E-17
ucvol= 3.0110976033E+02 Bohr^3
lengths= 7.5233848291E+00 7.5233848291E+00 7.5233848291E+00 Bohr
angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.65991821505324E+00 2.65991821505324E+00 2.65991821505324E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
At the end of Broyden step 3, total energy= -1.01368759194146E+01 Ha.
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 4.8463E-08 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.6872E-20; max= 1.7596E-16
-0.0313 -0.0625 0.0000 1 2.62072E-26 kpt; spin; max resid(k); each band:
2.31E-26 9.44E-27 8.18E-29 5.72E-28 2.62E-26
-0.0313 -0.1250 0.0000 1 3.85279E-26 kpt; spin; max resid(k); each band:
1.86E-26 1.11E-26 1.26E-28 7.59E-28 3.85E-26
-0.0625 -0.0938 0.0000 1 3.48680E-26 kpt; spin; max resid(k); each band:
2.10E-26 1.40E-26 1.29E-28 7.16E-28 3.49E-26
-0.0313 -0.0938 0.0313 1 3.75197E-26 kpt; spin; max resid(k); each band:
2.00E-26 1.22E-26 3.05E-28 6.91E-28 3.75E-26
-0.0313 -0.1875 0.0000 1 3.60295E-26 kpt; spin; max resid(k); each band:
1.62E-26 9.83E-27 1.21E-28 5.03E-28 3.60E-26
-0.0625 -0.1563 0.0000 1 9.51024E-26 kpt; spin; max resid(k); each band:
1.96E-26 1.15E-26 1.25E-28 1.82E-27 9.51E-26
-0.0313 -0.1563 0.0313 1 6.37034E-26 kpt; spin; max resid(k); each band:
1.78E-26 1.04E-26 5.81E-28 4.85E-28 6.37E-26
-0.0938 -0.1250 0.0000 1 3.81830E-21 kpt; spin; max resid(k); each band:
2.13E-26 1.72E-26 1.25E-28 8.72E-28 3.82E-21
-0.0625 -0.1250 0.0313 1 1.40103E-24 kpt; spin; max resid(k); each band:
1.95E-26 1.36E-26 4.06E-28 1.16E-27 1.40E-24
-0.0313 -0.1250 0.0625 1 1.14323E-25 kpt; spin; max resid(k); each band:
1.77E-26 1.15E-26 6.52E-28 6.44E-28 1.14E-25
-0.0313 -0.2500 0.0000 1 1.90892E-26 kpt; spin; max resid(k); each band:
1.33E-26 9.80E-27 1.07E-28 4.77E-28 1.91E-26
-0.0625 -0.2188 0.0000 1 7.85167E-26 kpt; spin; max resid(k); each band:
1.52E-26 9.90E-27 1.05E-28 1.34E-27 7.85E-26
-0.0313 -0.2188 0.0313 1 3.51868E-26 kpt; spin; max resid(k); each band:
1.42E-26 9.66E-27 6.42E-28 4.40E-28 3.52E-26
-0.0938 -0.1875 0.0000 1 2.99864E-22 kpt; spin; max resid(k); each band:
1.62E-26 1.08E-26 1.01E-28 2.06E-27 3.00E-22
-0.0625 -0.1875 0.0313 1 2.23127E-25 kpt; spin; max resid(k); each band:
1.62E-26 1.03E-26 7.58E-28 1.17E-27 2.23E-25
-0.0313 -0.1875 0.0625 1 9.11475E-26 kpt; spin; max resid(k); each band:
1.51E-26 9.56E-27 1.11E-27 4.12E-28 9.11E-26
-0.1250 -0.1563 0.0000 1 1.01732E-18 kpt; spin; max resid(k); each band:
7.65E-27 6.11E-27 9.88E-29 3.80E-28 1.02E-18
-0.0938 -0.1563 0.0313 1 1.75956E-16 kpt; spin; max resid(k); each band:
1.26E-26 9.01E-27 4.70E-28 1.05E-27 1.76E-16
-0.0625 -0.1563 0.0625 1 3.18677E-20 kpt; spin; max resid(k); each band:
1.83E-26 1.15E-26 8.01E-28 1.17E-27 3.19E-20
-0.0313 -0.1563 0.0938 1 2.04771E-25 kpt; spin; max resid(k); each band:
1.66E-26 9.76E-27 1.35E-27 4.25E-28 2.05E-25
-0.0313 -0.3125 0.0000 1 1.62887E-26 kpt; spin; max resid(k); each band:
1.12E-26 1.22E-26 1.02E-28 4.77E-28 1.63E-26
-0.0625 -0.2813 0.0000 1 2.78635E-26 kpt; spin; max resid(k); each band:
1.27E-26 1.18E-26 9.64E-29 1.27E-27 2.79E-26
-0.0313 -0.2813 0.0313 1 2.91616E-26 kpt; spin; max resid(k); each band:
1.19E-26 1.18E-26 7.06E-28 3.98E-28 2.92E-26
-0.0938 -0.2500 0.0000 1 1.62113E-25 kpt; spin; max resid(k); each band:
1.38E-26 9.85E-27 8.75E-29 2.34E-27 1.62E-25
-0.0625 -0.2500 0.0313 1 4.27683E-26 kpt; spin; max resid(k); each band:
1.35E-26 9.77E-27 9.30E-28 1.06E-27 4.28E-26
-0.0313 -0.2500 0.0625 1 3.78396E-26 kpt; spin; max resid(k); each band:
1.25E-26 1.13E-26 1.34E-27 3.96E-28 3.78E-26
-0.1250 -0.2188 0.0000 1 8.30738E-25 kpt; spin; max resid(k); each band:
9.75E-27 7.33E-27 8.02E-29 2.15E-27 8.31E-25
-0.0938 -0.2188 0.0313 1 6.94209E-25 kpt; spin; max resid(k); each band:
1.28E-26 9.17E-27 1.03E-27 1.74E-27 6.94E-25
-0.0625 -0.2188 0.0625 1 3.04606E-25 kpt; spin; max resid(k); each band:
1.39E-26 9.41E-27 1.27E-27 1.18E-27 3.05E-25
-0.0313 -0.2188 0.0938 1 6.28923E-26 kpt; spin; max resid(k); each band:
1.28E-26 8.51E-27 2.01E-27 4.42E-28 6.29E-26
-0.1563 -0.1875 0.0000 1 8.12168E-25 kpt; spin; max resid(k); each band:
7.47E-27 6.23E-27 7.58E-29 3.83E-28 8.12E-25
-0.1250 -0.1875 0.0313 1 5.26471E-24 kpt; spin; max resid(k); each band:
7.72E-27 5.94E-27 4.64E-28 9.17E-28 5.26E-24
-0.0938 -0.1875 0.0625 1 5.48988E-20 kpt; spin; max resid(k); each band:
9.14E-27 6.60E-27 8.48E-28 1.57E-27 5.49E-20
-0.0625 -0.1875 0.0938 1 9.65525E-20 kpt; spin; max resid(k); each band:
1.48E-26 9.26E-27 2.85E-27 1.34E-27 9.66E-20
-0.0313 -0.1875 0.1250 1 8.92479E-26 kpt; spin; max resid(k); each band:
1.32E-26 7.50E-27 4.41E-27 4.52E-28 8.92E-26
-0.0313 -0.3750 0.0000 1 1.62240E-26 kpt; spin; max resid(k); each band:
8.92E-27 1.30E-26 1.05E-28 4.93E-28 1.62E-26
-0.0625 -0.3438 0.0000 1 3.02504E-26 kpt; spin; max resid(k); each band:
9.38E-27 1.23E-26 9.46E-29 1.29E-27 3.03E-26
-0.0313 -0.3438 0.0313 1 2.93621E-26 kpt; spin; max resid(k); each band:
9.65E-27 1.25E-26 7.90E-28 3.58E-28 2.94E-26
-0.0938 -0.3125 0.0000 1 4.09153E-26 kpt; spin; max resid(k); each band:
1.23E-26 1.20E-26 8.30E-29 2.66E-27 4.09E-26
-0.0625 -0.3125 0.0313 1 4.52990E-26 kpt; spin; max resid(k); each band:
1.14E-26 1.19E-26 1.14E-27 9.85E-28 4.53E-26
-0.0313 -0.3125 0.0625 1 3.68631E-26 kpt; spin; max resid(k); each band:
1.01E-26 1.17E-26 1.52E-27 3.97E-28 3.69E-26
-0.1250 -0.2813 0.0000 1 1.21242E-25 kpt; spin; max resid(k); each band:
1.16E-26 9.21E-27 4.30E-27 7.16E-29 1.21E-25
-0.0938 -0.2813 0.0313 1 4.00301E-26 kpt; spin; max resid(k); each band:
1.25E-26 9.78E-27 1.75E-27 2.02E-27 4.00E-26
-0.0625 -0.2813 0.0625 1 8.96770E-26 kpt; spin; max resid(k); each band:
1.18E-26 1.12E-26 1.60E-27 1.30E-27 8.97E-26
-0.0313 -0.2813 0.0938 1 6.68061E-26 kpt; spin; max resid(k); each band:
1.05E-26 1.05E-26 2.55E-27 4.85E-28 6.68E-26
-0.1563 -0.2500 0.0000 1 1.20987E-25 kpt; spin; max resid(k); each band:
7.91E-27 6.40E-27 2.86E-27 6.33E-29 1.21E-25
-0.1250 -0.2500 0.0313 1 1.92105E-25 kpt; spin; max resid(k); each band:
9.59E-27 7.56E-27 1.88E-27 2.39E-27 1.92E-25
-0.0938 -0.2500 0.0625 1 2.82085E-25 kpt; spin; max resid(k); each band:
1.15E-26 8.70E-27 1.75E-27 2.64E-27 2.82E-25
-0.0625 -0.2500 0.0938 1 7.04833E-26 kpt; spin; max resid(k); each band:
1.19E-26 8.25E-27 3.67E-27 1.67E-27 7.05E-26
-0.0313 -0.2500 0.1250 1 1.14258E-25 kpt; spin; max resid(k); each band:
1.01E-26 8.88E-27 6.21E-27 5.45E-28 1.14E-25
outwf : prtvol=0 or 1, do not print more k-points.
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40450654589379 1.40450654589379 1.40450654589379
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 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
2 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= 7.523384829063 7.523384829063 7.523384829063 bohr
= 3.981203799619 3.981203799619 3.981203799619 angstroms
Fermi (or HOMO) energy (hartree) = 0.08406 Average Vxc (hartree)= -0.34400
Eigenvalues (hartree) for nkpt= 408 k points:
kpt# 1, nband= 5, wtk= 0.00146, kpt= -0.0312 -0.0625 0.0000 (reduced coord)
-0.35515 0.06885 0.08121 0.08233 0.16939
kpt# 2, nband= 5, wtk= 0.00146, kpt= -0.0312 -0.1250 0.0000 (reduced coord)
-0.35125 0.03581 0.07589 0.07947 0.18434
kpt# 3, nband= 5, wtk= 0.00146, kpt= -0.0625 -0.0937 0.0000 (reduced coord)
-0.35318 0.05452 0.07601 0.07726 0.18397
kpt# 4, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.0937 0.0313 (reduced coord)
-0.35221 0.04472 0.07329 0.08093 0.18536
kpt# 5, nband= 5, wtk= 0.00146, kpt= -0.0312 -0.1875 0.0000 (reduced coord)
-0.34470 -0.00109 0.06953 0.07419 0.18469
kpt# 6, nband= 5, wtk= 0.00146, kpt= -0.0625 -0.1562 0.0000 (reduced coord)
-0.34841 0.02164 0.06936 0.07396 0.19406
kpt# 7, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.1562 0.0313 (reduced coord)
-0.34655 0.01006 0.06559 0.07704 0.19091
kpt# 8, nband= 5, wtk= 0.00146, kpt= -0.0937 -0.1250 0.0000 (reduced coord)
-0.35030 0.03838 0.06917 0.07018 0.20018
kpt# 9, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.1250 0.0313 (reduced coord)
-0.34935 0.02973 0.06628 0.07493 0.19837
kpt# 10, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.1250 0.0625 (reduced coord)
-0.34748 0.01771 0.06052 0.07919 0.19765
kpt# 11, nband= 5, wtk= 0.00146, kpt= -0.0312 -0.2500 0.0000 (reduced coord)
-0.33587 -0.03688 0.06340 0.06791 0.17815
kpt# 12, nband= 5, wtk= 0.00146, kpt= -0.0625 -0.2187 0.0000 (reduced coord)
-0.34105 -0.01405 0.06268 0.06821 0.19057
kpt# 13, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.2187 0.0313 (reduced coord)
-0.33841 -0.02560 0.05852 0.07122 0.18581
kpt# 14, nband= 5, wtk= 0.00146, kpt= -0.0937 -0.1875 0.0000 (reduced coord)
-0.34466 0.00706 0.06189 0.06564 0.20316
kpt# 15, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.1875 0.0313 (reduced coord)
-0.34284 -0.00359 0.05775 0.07057 0.19864
kpt# 16, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.1875 0.0625 (reduced coord)
-0.34014 -0.01538 0.05063 0.07449 0.19649
kpt# 17, nband= 5, wtk= 0.00146, kpt= -0.1250 -0.1562 0.0000 (reduced coord)
-0.34650 0.02161 0.06140 0.06206 0.20552
kpt# 18, nband= 5, wtk= 0.00293, kpt= -0.0937 -0.1562 0.0313 (reduced coord)
-0.34558 0.01423 0.05831 0.06693 0.20839
kpt# 19, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.1562 0.0625 (reduced coord)
-0.34374 0.00340 0.05234 0.07275 0.20763
kpt# 20, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.1562 0.0938 (reduced coord)
-0.34101 -0.00858 0.04463 0.07624 0.20643
kpt# 21, nband= 5, wtk= 0.00146, kpt= -0.0312 -0.3125 0.0000 (reduced coord)
-0.32564 -0.06928 0.05832 0.06180 0.17092
kpt# 22, nband= 5, wtk= 0.00146, kpt= -0.0625 -0.2812 0.0000 (reduced coord)
-0.33166 -0.04824 0.05698 0.06128 0.18342
kpt# 23, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.2812 0.0313 (reduced coord)
-0.32855 -0.05892 0.05266 0.06488 0.17862
kpt# 24, nband= 5, wtk= 0.00146, kpt= -0.0937 -0.2500 0.0000 (reduced coord)
-0.33657 -0.02676 0.05538 0.05886 0.19682
kpt# 25, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.2500 0.0313 (reduced coord)
-0.33405 -0.03756 0.05053 0.06433 0.19201
kpt# 26, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.2500 0.0625 (reduced coord)
-0.33079 -0.04845 0.04318 0.06819 0.18991
kpt# 27, nband= 5, wtk= 0.00146, kpt= -0.1250 -0.2187 0.0000 (reduced coord)
-0.34003 -0.00757 0.05402 0.05590 0.20195
kpt# 28, nband= 5, wtk= 0.00293, kpt= -0.0937 -0.2187 0.0313 (reduced coord)
-0.33828 -0.01714 0.04923 0.06187 0.20306
kpt# 29, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.2187 0.0625 (reduced coord)
-0.33568 -0.02795 0.04193 0.06760 0.20279
kpt# 30, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.2187 0.0938 (reduced coord)
-0.33232 -0.03898 0.03358 0.07052 0.20251
kpt# 31, nband= 5, wtk= 0.00146, kpt= -0.1562 -0.1875 0.0000 (reduced coord)
-0.34180 0.00476 0.05327 0.05355 0.19571
kpt# 32, nband= 5, wtk= 0.00293, kpt= -0.1250 -0.1875 0.0313 (reduced coord)
-0.34091 -0.00138 0.04995 0.05805 0.20056
kpt# 33, nband= 5, wtk= 0.00293, kpt= -0.0937 -0.1875 0.0625 (reduced coord)
-0.33914 -0.01087 0.04380 0.06423 0.20891
kpt# 34, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.1875 0.0938 (reduced coord)
-0.33652 -0.02168 0.03590 0.06933 0.21402
kpt# 35, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.1875 0.1250 (reduced coord)
-0.33310 -0.03278 0.02711 0.07171 0.21291
kpt# 36, nband= 5, wtk= 0.00146, kpt= -0.0312 -0.3750 0.0000 (reduced coord)
-0.31517 -0.09622 0.05475 0.05660 0.16506
kpt# 37, nband= 5, wtk= 0.00146, kpt= -0.0625 -0.3437 0.0000 (reduced coord)
-0.32123 -0.07863 0.05284 0.05446 0.17668
kpt# 38, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.3437 0.0313 (reduced coord)
-0.31803 -0.08767 0.04839 0.05909 0.17232
kpt# 39, nband= 5, wtk= 0.00146, kpt= -0.0937 -0.3125 0.0000 (reduced coord)
-0.32678 -0.05891 0.05039 0.05094 0.18990
kpt# 40, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.3125 0.0313 (reduced coord)
-0.32390 -0.06888 0.04477 0.05787 0.18511
kpt# 41, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.3125 0.0625 (reduced coord)
-0.32042 -0.07826 0.03797 0.06165 0.18336
kpt# 42, nband= 5, wtk= 0.00146, kpt= -0.1250 -0.2812 0.0000 (reduced coord)
-0.33135 -0.03906 0.04768 0.04801 0.19786
kpt# 43, nband= 5, wtk= 0.00293, kpt= -0.0937 -0.2812 0.0313 (reduced coord)
-0.32900 -0.04895 0.04170 0.05535 0.19681
kpt# 44, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.2812 0.0625 (reduced coord)
-0.32595 -0.05899 0.03441 0.06103 0.19605
kpt# 45, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.2812 0.0938 (reduced coord)
-0.32227 -0.06861 0.02644 0.06357 0.19600
kpt# 46, nband= 5, wtk= 0.00146, kpt= -0.1562 -0.2500 0.0000 (reduced coord)
-0.33460 -0.02205 0.04570 0.04617 0.19401
kpt# 47, nband= 5, wtk= 0.00293, kpt= -0.1250 -0.2500 0.0313 (reduced coord)
-0.33294 -0.03040 0.04034 0.05234 0.19925
kpt# 48, nband= 5, wtk= 0.00293, kpt= -0.0937 -0.2500 0.0625 (reduced coord)
-0.33051 -0.04010 0.03301 0.05861 0.20495
kpt# 49, nband= 5, wtk= 0.00293, kpt= -0.0625 -0.2500 0.0938 (reduced coord)
-0.32735 -0.05010 0.02469 0.06316 0.20810
kpt# 50, nband= 5, wtk= 0.00293, kpt= -0.0312 -0.2500 0.1250 (reduced coord)
-0.32353 -0.05984 0.01597 0.06485 0.20793
prteigrs : prtvol=0 or 1, do not print more k-points.
,Min el dens= 2.7749E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.0224E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6875
,Max el dens= 9.2725E-02 el/bohr^3 at reduced coord. 0.1875 0.1875 0.5000
, next max= 9.2725E-02 el/bohr^3 at reduced coord. 0.1250 0.1875 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 2.94462554948207E+00
Hartree energy = 8.04698421315571E-01
XC energy =-4.34455412378013E+00
Ewald energy =-8.45624635197235E+00
PspCore energy = 7.28700436079261E-01
Loc. psp. energy=-2.41959510293010E+00
NL psp energy= 6.05495252391106E-01
>>>>>>>>> Etotal=-1.01368759194146E+01
Other information on the energy :
Total energy(eV)=-2.75838428271981E+02 ; Band energy (Ha)= -7.1638740978E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.84629240E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.84629239E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.84629240E-10 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.4258E-05 GPa]
- sigma(1 1)= -1.42582826E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.42582826E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.42582827E-05 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.5232751513E+00 7.5232751513E+00 7.5232751513E+00 Bohr
acell2 7.5233550823E+00 7.5233550823E+00 7.5233550823E+00 Bohr
acell3 7.5233646236E+00 7.5233646236E+00 7.5233646236E+00 Bohr
acell4 7.5234094832E+00 7.5234094832E+00 7.5234094832E+00 Bohr
acell5 7.5233841595E+00 7.5233841595E+00 7.5233841595E+00 Bohr
acell6 7.5233848291E+00 7.5233848291E+00 7.5233848291E+00 Bohr
amu 2.69815390E+01 7.49215900E+01
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.0136874082E+01
etotal2 -1.0136875683E+01
etotal3 -1.0136875953E+01
etotal4 -1.0136875895E+01
etotal5 -1.0136875903E+01
etotal6 -1.0136875919E+01
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 -7.4143099181E-32 7.4143099181E-32 7.4143099181E-32
7.4143099181E-32 -7.4143099181E-32 -7.4143099181E-32
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
ionmov 3
ixc 3
jdtset 1 2 3 4 5 6
kpt1 -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
kpt2 -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
outvar1 : prtvol=0, do not print more k-points.
kpt3 -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
outvar1 : prtvol=0, do not print more k-points.
kpt4 -4.16666667E-02 -8.33333333E-02 0.00000000E+00
-4.16666667E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -1.25000000E-01 0.00000000E+00
-4.16666667E-02 -1.25000000E-01 4.16666667E-02
-4.16666667E-02 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.08333333E-01 0.00000000E+00
-4.16666667E-02 -2.08333333E-01 4.16666667E-02
-1.25000000E-01 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -1.66666667E-01 4.16666667E-02
-4.16666667E-02 -1.66666667E-01 8.33333333E-02
-4.16666667E-02 -3.33333333E-01 0.00000000E+00
-8.33333333E-02 -2.91666667E-01 0.00000000E+00
-4.16666667E-02 -2.91666667E-01 4.16666667E-02
-1.25000000E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 4.16666667E-02
-4.16666667E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.08333333E-01 0.00000000E+00
-1.25000000E-01 -2.08333333E-01 4.16666667E-02
-8.33333333E-02 -2.08333333E-01 8.33333333E-02
-4.16666667E-02 -2.08333333E-01 1.25000000E-01
-4.16666667E-02 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -3.75000000E-01 0.00000000E+00
-4.16666667E-02 -3.75000000E-01 4.16666667E-02
-1.25000000E-01 -3.33333333E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 4.16666667E-02
-4.16666667E-02 -3.33333333E-01 8.33333333E-02
-1.66666667E-01 -2.91666667E-01 0.00000000E+00
-1.25000000E-01 -2.91666667E-01 4.16666667E-02
-8.33333333E-02 -2.91666667E-01 8.33333333E-02
-4.16666667E-02 -2.91666667E-01 1.25000000E-01
-2.08333333E-01 -2.50000000E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 4.16666667E-02
-1.25000000E-01 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 -2.50000000E-01 1.25000000E-01
-4.16666667E-02 -2.50000000E-01 1.66666667E-01
-4.16666667E-02 5.00000000E-01 0.00000000E+00
-8.33333333E-02 -4.58333333E-01 0.00000000E+00
-4.16666667E-02 -4.58333333E-01 4.16666667E-02
-1.25000000E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 4.16666667E-02
-4.16666667E-02 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 4.16666667E-02
-8.33333333E-02 -3.75000000E-01 8.33333333E-02
-4.16666667E-02 -3.75000000E-01 1.25000000E-01
-2.08333333E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 4.16666667E-02
-1.25000000E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.25000000E-01
-4.16666667E-02 -3.33333333E-01 1.66666667E-01
outvar1 : prtvol=0, do not print more k-points.
kpt5 -3.57142857E-02 -7.14285714E-02 0.00000000E+00
-3.57142857E-02 -1.42857143E-01 0.00000000E+00
-7.14285714E-02 -1.07142857E-01 0.00000000E+00
-3.57142857E-02 -1.07142857E-01 3.57142857E-02
-3.57142857E-02 -2.14285714E-01 0.00000000E+00
-7.14285714E-02 -1.78571429E-01 0.00000000E+00
-3.57142857E-02 -1.78571429E-01 3.57142857E-02
-1.07142857E-01 -1.42857143E-01 0.00000000E+00
-7.14285714E-02 -1.42857143E-01 3.57142857E-02
-3.57142857E-02 -1.42857143E-01 7.14285714E-02
-3.57142857E-02 -2.85714286E-01 0.00000000E+00
-7.14285714E-02 -2.50000000E-01 0.00000000E+00
-3.57142857E-02 -2.50000000E-01 3.57142857E-02
-1.07142857E-01 -2.14285714E-01 0.00000000E+00
-7.14285714E-02 -2.14285714E-01 3.57142857E-02
-3.57142857E-02 -2.14285714E-01 7.14285714E-02
-1.42857143E-01 -1.78571429E-01 0.00000000E+00
-1.07142857E-01 -1.78571429E-01 3.57142857E-02
-7.14285714E-02 -1.78571429E-01 7.14285714E-02
-3.57142857E-02 -1.78571429E-01 1.07142857E-01
-3.57142857E-02 -3.57142857E-01 0.00000000E+00
-7.14285714E-02 -3.21428571E-01 0.00000000E+00
-3.57142857E-02 -3.21428571E-01 3.57142857E-02
-1.07142857E-01 -2.85714286E-01 0.00000000E+00
-7.14285714E-02 -2.85714286E-01 3.57142857E-02
-3.57142857E-02 -2.85714286E-01 7.14285714E-02
-1.42857143E-01 -2.50000000E-01 0.00000000E+00
-1.07142857E-01 -2.50000000E-01 3.57142857E-02
-7.14285714E-02 -2.50000000E-01 7.14285714E-02
-3.57142857E-02 -2.50000000E-01 1.07142857E-01
-1.78571429E-01 -2.14285714E-01 0.00000000E+00
-1.42857143E-01 -2.14285714E-01 3.57142857E-02
-1.07142857E-01 -2.14285714E-01 7.14285714E-02
-7.14285714E-02 -2.14285714E-01 1.07142857E-01
-3.57142857E-02 -2.14285714E-01 1.42857143E-01
-3.57142857E-02 -4.28571429E-01 0.00000000E+00
-7.14285714E-02 -3.92857143E-01 0.00000000E+00
-3.57142857E-02 -3.92857143E-01 3.57142857E-02
-1.07142857E-01 -3.57142857E-01 0.00000000E+00
-7.14285714E-02 -3.57142857E-01 3.57142857E-02
-3.57142857E-02 -3.57142857E-01 7.14285714E-02
-1.42857143E-01 -3.21428571E-01 0.00000000E+00
-1.07142857E-01 -3.21428571E-01 3.57142857E-02
-7.14285714E-02 -3.21428571E-01 7.14285714E-02
-3.57142857E-02 -3.21428571E-01 1.07142857E-01
-1.78571429E-01 -2.85714286E-01 0.00000000E+00
-1.42857143E-01 -2.85714286E-01 3.57142857E-02
-1.07142857E-01 -2.85714286E-01 7.14285714E-02
-7.14285714E-02 -2.85714286E-01 1.07142857E-01
-3.57142857E-02 -2.85714286E-01 1.42857143E-01
outvar1 : prtvol=0, do not print more k-points.
kpt6 -3.12500000E-02 -6.25000000E-02 0.00000000E+00
-3.12500000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -9.37500000E-02 0.00000000E+00
-3.12500000E-02 -9.37500000E-02 3.12500000E-02
-3.12500000E-02 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.56250000E-01 0.00000000E+00
-3.12500000E-02 -1.56250000E-01 3.12500000E-02
-9.37500000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -1.25000000E-01 3.12500000E-02
-3.12500000E-02 -1.25000000E-01 6.25000000E-02
-3.12500000E-02 -2.50000000E-01 0.00000000E+00
-6.25000000E-02 -2.18750000E-01 0.00000000E+00
-3.12500000E-02 -2.18750000E-01 3.12500000E-02
-9.37500000E-02 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 3.12500000E-02
-3.12500000E-02 -1.87500000E-01 6.25000000E-02
-1.25000000E-01 -1.56250000E-01 0.00000000E+00
-9.37500000E-02 -1.56250000E-01 3.12500000E-02
-6.25000000E-02 -1.56250000E-01 6.25000000E-02
-3.12500000E-02 -1.56250000E-01 9.37500000E-02
-3.12500000E-02 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -2.81250000E-01 0.00000000E+00
-3.12500000E-02 -2.81250000E-01 3.12500000E-02
-9.37500000E-02 -2.50000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 3.12500000E-02
-3.12500000E-02 -2.50000000E-01 6.25000000E-02
-1.25000000E-01 -2.18750000E-01 0.00000000E+00
-9.37500000E-02 -2.18750000E-01 3.12500000E-02
-6.25000000E-02 -2.18750000E-01 6.25000000E-02
-3.12500000E-02 -2.18750000E-01 9.37500000E-02
-1.56250000E-01 -1.87500000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 3.12500000E-02
-9.37500000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -1.87500000E-01 9.37500000E-02
-3.12500000E-02 -1.87500000E-01 1.25000000E-01
-3.12500000E-02 -3.75000000E-01 0.00000000E+00
-6.25000000E-02 -3.43750000E-01 0.00000000E+00
-3.12500000E-02 -3.43750000E-01 3.12500000E-02
-9.37500000E-02 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 3.12500000E-02
-3.12500000E-02 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -2.81250000E-01 0.00000000E+00
-9.37500000E-02 -2.81250000E-01 3.12500000E-02
-6.25000000E-02 -2.81250000E-01 6.25000000E-02
-3.12500000E-02 -2.81250000E-01 9.37500000E-02
-1.56250000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 3.12500000E-02
-9.37500000E-02 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 9.37500000E-02
-3.12500000E-02 -2.50000000E-01 1.25000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen1 6.36991851E+01
kptrlen2 8.49322468E+01
kptrlen3 1.06165309E+02
kptrlen4 1.27398370E+02
kptrlen5 1.48631432E+02
kptrlen6 1.69864494E+02
kptopt 1
kptrlatt1 6 -6 6 -6 6 6 -6 -6 6
kptrlatt2 8 -8 8 -8 8 8 -8 -8 8
kptrlatt3 10-10 10 -10 10 10 -10-10 10
kptrlatt4 12-12 12 -12 12 12 -12-12 12
kptrlatt5 14-14 14 -14 14 14 -14-14 14
kptrlatt6 16-16 16 -16 16 16 -16-16 16
P mkmem1 28
P mkmem2 60
P mkmem3 110
P mkmem4 182
P mkmem5 280
P mkmem6 408
natom 2
nband1 5
nband2 5
nband3 5
nband4 5
nband5 5
nband6 5
ndtset 6
ngfft 16 16 16
nkpt1 28
nkpt2 60
nkpt3 110
nkpt4 182
nkpt5 280
nkpt6 408
nstep 100
nsym 24
ntime 100
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000
occ6 2.000000 2.000000 2.000000 2.000000 0.000000
optcell 2
rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 -1.2257268048E-09 -1.2257268039E-09 -1.2257268030E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -2.8580075155E-10 -2.8580075025E-10 -2.8580074982E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -8.0848694579E-10 -8.0848694536E-10 -8.0848694623E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -1.2467260466E-09 -1.2467260449E-09 -1.2467260523E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -7.6141081200E-10 -7.6141081244E-10 -7.6141081417E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -4.8462923995E-10 -4.8462923908E-10 -4.8462924038E-10
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe 1.00000000E-14 Hartree
tolmxf 5.00000000E-06
typat 1 2
wtk1 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
wtk2 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
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
outvar1 : prtvol=0, do not print more k-points.
wtk4 0.00347 0.00347 0.00347 0.00694 0.00347 0.00347
0.00694 0.00347 0.00694 0.00694 0.00347 0.00347
0.00694 0.00347 0.00694 0.00694 0.00347 0.00694
0.00694 0.00694 0.00347 0.00347 0.00694 0.00347
0.00694 0.00694 0.00347 0.00694 0.00694 0.00694
0.00347 0.00694 0.00694 0.00694 0.00694 0.00347
0.00347 0.00694 0.00347 0.00694 0.00694 0.00347
0.00694 0.00694 0.00694 0.00347 0.00694 0.00694
0.00694 0.00694
outvar1 : prtvol=0, do not print more k-points.
wtk5 0.00219 0.00219 0.00219 0.00437 0.00219 0.00219
0.00437 0.00219 0.00437 0.00437 0.00219 0.00219
0.00437 0.00219 0.00437 0.00437 0.00219 0.00437
0.00437 0.00437 0.00219 0.00219 0.00437 0.00219
0.00437 0.00437 0.00219 0.00437 0.00437 0.00437
0.00219 0.00437 0.00437 0.00437 0.00437 0.00219
0.00219 0.00437 0.00219 0.00437 0.00437 0.00219
0.00437 0.00437 0.00437 0.00219 0.00437 0.00437
0.00437 0.00437
outvar1 : prtvol=0, do not print more k-points.
wtk6 0.00146 0.00146 0.00146 0.00293 0.00146 0.00146
0.00293 0.00146 0.00293 0.00293 0.00146 0.00146
0.00293 0.00146 0.00293 0.00293 0.00146 0.00293
0.00293 0.00293 0.00146 0.00146 0.00293 0.00146
0.00293 0.00293 0.00146 0.00293 0.00293 0.00293
0.00146 0.00293 0.00293 0.00293 0.00293 0.00146
0.00146 0.00293 0.00146 0.00293 0.00293 0.00146
0.00293 0.00293 0.00293 0.00146 0.00293 0.00293
0.00293 0.00293
outvar1 : prtvol=0, do not print more k-points.
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075625366E+00 1.4075625366E+00 1.4075625366E+00
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075643217E+00 1.4075643217E+00 1.4075643217E+00
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075727146E+00 1.4075727146E+00 1.4075727146E+00
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075679767E+00 1.4075679767E+00 1.4075679767E+00
xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075681020E+00 1.4075681020E+00 1.4075681020E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6599076980E+00 2.6599076980E+00 2.6599076980E+00
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6599110714E+00 2.6599110714E+00 2.6599110714E+00
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6599269316E+00 2.6599269316E+00 2.6599269316E+00
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6599179783E+00 2.6599179783E+00 2.6599179783E+00
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6599182151E+00 2.6599182151E+00 2.6599182151E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 1174.4 19.57 0.326
- Total wall clock time (s,m,h): 1954.0 32.57 0.543
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 405.294 34.5 420.069 21.5 2441904
- nonlop(apply) 182.352 15.5 186.668 9.6 2441904
- vtowfk(ssdiag) 119.722 10.2 628.124 32.1 -1
- cgwf-O(npw) 107.150 9.1 109.936 5.6 -1
- getghc-other 100.162 8.5 103.653 5.3 -1
- nonlop(forces) 66.408 5.7 84.794 4.3 386248
- projbd 45.561 3.9 48.130 2.5 3832748
- vtorho-kpt loop 43.850 3.7 147.593 7.6 545
- status 41.831 3.6 292.604 15.0 1602127
- fourwf(den) 40.791 3.5 51.258 2.6 386248
- vtowfk(contrib) 30.129 2.6 83.971 4.3 96562
- vtowfk (1) 13.030 1.1 56.200 2.9 96562
- nonlop(stress) 7.590 0.6 11.040 0.6 21360
- 44 others 8.480 0.7 15.923 0.8
- subtotal 1212.352 103.2 2239.963 114.6
================================================================================
Calculation completed.
Delivered 3 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1174.4 wall= 1954.0
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