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abinit/tests/tutorespfn/TutoNLO/PART1-DFPT/alas_strain_ng6.out

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Version 4.4.4 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 : Fri 29 Apr 2005.
- input file -> alas_strain_ng6.in
- output file -> alas_strain_ng6.out
- root for input files -> alasi_str
- root for output files -> alaso_str
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 = 0 iscf = 5 ixc = 3
lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1
P mgfft = 16 mkmem = 28 mpssoang= 3 mpw = 192
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 2.009 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.412 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 = 0 iscf = -2 ixc = 3
lmnmax = 2 lnmax = 2 mband = 4 mffmem = 1
P mgfft = 16 mkmem = 432 mpssoang= 3 mpw = 192
mqgrid = 1201 natom = 2 nfft = 4096 nkpt = 432
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 7.478 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 5.065 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 (RF).
intxc = 0 iscf = 5 ixc = 3 lmnmax = 2
lnmax = 2 mband = 4 mffmem = 1 mgfft = 16
P mkmem = 432 mkqmem = 432 mk1mem = 432 mpssoang= 3
mpw = 192 mqgrid = 1201 natom = 2 nfft = 4096
nkpt = 432 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1
================================================================================
P This job should need less than 19.202 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 5.065 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 (RF).
intxc = 0 iscf = 5 ixc = 3 lmnmax = 2
lnmax = 2 mband = 4 mffmem = 1 mgfft = 16
P mkmem = 432 mkqmem = 432 mk1mem = 432 mpssoang= 3
mpw = 192 mqgrid = 1201 natom = 2 nfft = 4096
nkpt = 432 nloalg = 4 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1
================================================================================
P This job should need less than 19.202 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 5.065 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
dilatmx 1.05000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
getddk1 0
getddk2 0
getddk3 0
getddk4 3
getden1 0
getden2 1
getden3 0
getden4 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
iscf1 5
iscf2 -2
iscf3 5
iscf4 5
ixc 3
jdtset 1 2 3 4
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 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt4 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.38371065E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 2
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem1 28
P mkmem2 432
P mkmem3 432
P mkmem4 432
P mkqmem1 28
P mkqmem2 432
P mkqmem3 432
P mkqmem4 432
P mk1mem1 28
P mk1mem2 432
P mk1mem3 432
P mk1mem4 432
natom 2
nband1 5
nband2 4
nband3 4
nband4 4
ndtset 4
ngfft 16 16 16
nkpt1 28
nkpt2 432
nkpt3 432
nkpt4 432
nstep 100
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
prtden1 1
prtden2 0
prtden3 0
prtden4 0
rfdir1 0 0 0
rfdir2 0 0 0
rfdir3 1 1 1
rfdir4 1 1 1
rfelfd1 0
rfelfd2 0
rfelfd3 2
rfelfd4 0
rfstrs1 0
rfstrs2 0
rfstrs3 0
rfstrs4 3
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
toldfe1 1.00000000E-12 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 1.00000000E-12 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 1.00000000E-22
tolwfr4 0.00000000E+00
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 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231
outvar1 : prtvol=0, do not print more k-points.
wtk4 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+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.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+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)= 2.01221
--- 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= 182 for ikpt= 5
P newkpt: treating 5 bands with npw= 185 for ikpt= 6
P newkpt: treating 5 bands with npw= 184 for ikpt= 7
P newkpt: treating 5 bands with npw= 186 for ikpt= 8
P newkpt: treating 5 bands with npw= 188 for ikpt= 9
P newkpt: treating 5 bands with npw= 187 for ikpt= 10
P newkpt: treating 5 bands with npw= 187 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= 190 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= 186 for ikpt= 18
P newkpt: treating 5 bands with npw= 178 for ikpt= 19
P newkpt: treating 5 bands with npw= 186 for ikpt= 20
P newkpt: treating 5 bands with npw= 186 for ikpt= 21
P newkpt: treating 5 bands with npw= 184 for ikpt= 22
P newkpt: treating 5 bands with npw= 192 for ikpt= 23
P newkpt: treating 5 bands with npw= 191 for ikpt= 24
P newkpt: treating 5 bands with npw= 190 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= 183 for ikpt= 28
setup2: Arith. and geom. avg. npw (full set) are 186.093 186.049
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.129883519633 -1.013E+01 1.003E-02 3.272E+00 0.000E+00 0.000E+00
ETOT 2 -10.136655419521 -6.772E-03 5.067E-05 1.113E-01 7.592E-29 7.592E-29
ETOT 3 -10.136855950066 -2.005E-04 1.770E-05 1.172E-02 7.592E-29 0.000E+00
ETOT 4 -10.136873197843 -1.725E-05 8.057E-07 6.788E-04 0.000E+00 0.000E+00
ETOT 5 -10.136871256840 1.941E-06 3.107E-08 2.695E-03 2.373E-30 2.373E-30
ETOT 6 -10.136873551510 -2.295E-06 6.371E-08 5.965E-04 2.175E-30 1.977E-31
ETOT 7 -10.136874063451 -5.119E-07 5.670E-08 1.695E-05 2.570E-30 2.373E-30
ETOT 8 -10.136874080584 -1.713E-08 8.506E-10 1.720E-06 2.471E-30 9.886E-32
ETOT 9 -10.136874081968 -1.385E-09 2.242E-10 2.206E-08 9.886E-32 0.000E+00
ETOT 10 -10.136874081981 -1.264E-11 6.963E-12 4.026E-09 0.000E+00 0.000E+00
ETOT 11 -10.136874081981 -5.027E-13 1.452E-12 2.484E-09 0.000E+00 0.000E+00
ETOT 12 -10.136874081983 -1.936E-12 1.110E-13 3.167E-10 0.000E+00 0.000E+00
ETOT 13 -10.136874081983 -2.558E-13 2.860E-14 8.981E-13 0.000E+00 0.000E+00
ETOT 14 -10.136874081983 1.421E-14 1.405E-15 5.931E-14 0.000E+00 0.000E+00
At SCF step 14, etot is converged :
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22633370E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22633370E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22633370E-09 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.9432E-17; max= 1.4051E-15
-0.0833 -0.1667 0.0000 1 1.40511E-15 kpt; spin; max resid(k); each band:
1.49E-17 7.03E-18 4.41E-20 1.99E-18 1.41E-15
-0.0833 -0.3333 0.0000 1 1.38026E-17 kpt; spin; max resid(k); each band:
9.89E-18 3.79E-18 2.75E-20 3.12E-18 1.38E-17
-0.1667 -0.2500 0.0000 1 5.13840E-17 kpt; spin; max resid(k); each band:
6.19E-18 5.39E-18 1.75E-18 2.14E-20 5.14E-17
-0.0833 -0.2500 0.0833 1 1.85035E-16 kpt; spin; max resid(k); each band:
8.79E-18 4.92E-18 2.71E-18 1.31E-18 1.85E-16
-0.0833 0.5000 0.0000 1 1.33656E-17 kpt; spin; max resid(k); each band:
7.35E-18 1.16E-18 2.78E-18 2.94E-20 1.34E-17
-0.1667 -0.4167 0.0000 1 1.37099E-17 kpt; spin; max resid(k); each band:
6.49E-18 3.08E-18 4.04E-18 1.71E-20 1.37E-17
-0.0833 -0.4167 0.0833 1 1.86274E-17 kpt; spin; max resid(k); each band:
7.03E-18 1.90E-18 3.83E-18 8.16E-19 1.86E-17
-0.2500 -0.3333 0.0000 1 1.13200E-17 kpt; spin; max resid(k); each band:
5.79E-18 4.74E-18 1.60E-18 3.23E-19 1.13E-17
-0.1667 -0.3333 0.0833 1 3.29105E-17 kpt; spin; max resid(k); each band:
5.94E-18 4.07E-18 3.00E-18 1.85E-18 3.29E-17
-0.0833 -0.3333 0.1667 1 1.16568E-16 kpt; spin; max resid(k); each band:
5.18E-18 2.96E-18 4.69E-18 2.21E-18 1.17E-16
-0.0833 0.3333 0.0000 1 9.54381E-18 kpt; spin; max resid(k); each band:
9.08E-18 2.95E-18 2.36E-18 2.84E-20 9.54E-18
-0.1667 0.4167 0.0000 1 1.13511E-17 kpt; spin; max resid(k); each band:
5.01E-18 1.39E-18 3.89E-18 1.94E-20 1.14E-17
-0.2500 0.5000 0.0000 1 8.14163E-18 kpt; spin; max resid(k); each band:
4.22E-18 2.10E-18 3.88E-18 3.48E-19 8.14E-18
-0.1667 0.5000 0.0833 1 2.54452E-17 kpt; spin; max resid(k); each band:
3.76E-18 1.37E-18 4.38E-18 1.92E-18 2.54E-17
-0.3333 -0.4167 0.0000 1 9.81419E-18 kpt; spin; max resid(k); each band:
5.07E-18 2.97E-18 2.21E-18 3.09E-19 9.81E-18
-0.2500 -0.4167 0.0833 1 1.53487E-17 kpt; spin; max resid(k); each band:
4.59E-18 2.70E-18 3.44E-18 2.52E-18 1.53E-17
-0.1667 -0.4167 0.1667 1 2.55110E-16 kpt; spin; max resid(k); each band:
2.56E-18 1.76E-18 5.85E-18 6.71E-18 2.55E-16
-0.0833 -0.4167 0.2500 1 1.00139E-17 kpt; spin; max resid(k); each band:
2.46E-18 9.02E-19 4.65E-18 2.40E-18 1.00E-17
-0.0833 0.1667 0.0000 1 1.98670E-17 kpt; spin; max resid(k); each band:
1.30E-17 5.50E-18 1.39E-18 2.42E-20 1.99E-17
-0.1667 0.2500 0.0000 1 1.06465E-17 kpt; spin; max resid(k); each band:
8.26E-18 4.03E-18 3.02E-18 1.87E-20 1.06E-17
-0.2500 0.3333 0.0000 1 7.51979E-18 kpt; spin; max resid(k); each band:
3.76E-18 1.90E-18 4.39E-18 1.41E-20 7.52E-18
-0.3333 0.4167 0.0000 1 7.64813E-18 kpt; spin; max resid(k); each band:
2.56E-18 8.41E-19 4.09E-18 3.55E-19 7.65E-18
-0.4167 0.5000 0.0000 1 8.69494E-18 kpt; spin; max resid(k); each band:
3.84E-18 6.93E-19 2.48E-18 3.07E-19 8.69E-18
-0.3333 0.5000 0.0833 1 1.31216E-17 kpt; spin; max resid(k); each band:
2.98E-18 9.09E-19 3.71E-18 2.92E-18 1.31E-17
-0.2500 0.5000 0.1667 1 2.42800E-17 kpt; spin; max resid(k); each band:
1.57E-18 5.82E-19 4.57E-18 7.67E-18 2.43E-17
-0.0833 0.0000 0.0000 1 1.95249E-17 kpt; spin; max resid(k); each band:
1.85E-17 6.17E-18 6.50E-20 6.50E-20 1.95E-17
-0.2500 0.0000 0.0000 1 1.15102E-17 kpt; spin; max resid(k); each band:
1.15E-17 4.29E-18 3.42E-20 3.42E-20 8.38E-18
-0.4167 0.0000 0.0000 1 8.44698E-18 kpt; spin; max resid(k); each band:
8.45E-18 1.91E-18 3.48E-20 3.48E-20 7.14E-18
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 1.40754758212239 1.40754758212239 1.40754758212239
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= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 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 = 2.94468975202452E+00
Hartree energy = 8.04683839736791E-01
XC energy =-4.34458396069844E+00
Ewald energy =-8.45636963101837E+00
PspCore energy = 7.28732306533539E-01
Loc. psp. energy=-2.41951863953900E+00
NL psp energy= 6.05492250977518E-01
>>>>>>>>> Etotal=-1.01368740819834E+01
Other information on the energy :
Total energy(eV)=-2.75838378272936E+02 ; Band energy (Ha)= -7.1631430454E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22633370E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22633370E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22633370E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.6080E-05 GPa]
- sigma(1 1)= -3.60799783E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.60799783E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.60799783E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+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)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 3 174
- newkpt: read input wf with ikpt,npw= 2 186, make ikpt,npw= 4 186
- newkpt: read input wf with ikpt,npw= 3 180, make ikpt,npw= 5 180
- newkpt: read input wf with ikpt,npw= 4 185, make ikpt,npw= 6 185
- newkpt: read input wf with ikpt,npw= 3 180, make ikpt,npw= 7 180
- newkpt: read input wf with ikpt,npw= 3 180, make ikpt,npw= 8 180
- newkpt: read input wf with ikpt,npw= 4 185, make ikpt,npw= 9 185
- newkpt: read input wf with ikpt,npw= 2 186, make ikpt,npw= 10 186
- newkpt: read input wf with ikpt,npw= 4 185, make ikpt,npw= 11 185
- newkpt: read input wf with ikpt,npw= 4 185, make ikpt,npw= 12 185
- newkpt: read input wf with ikpt,npw= 2 186, make ikpt,npw= 13 186
- newkpt: read input wf with ikpt,npw= 5 182, make ikpt,npw= 14 182
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 15 185
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 16 184
- newkpt: read input wf with ikpt,npw= 8 186, make ikpt,npw= 17 186
- newkpt: read input wf with ikpt,npw= 9 188, make ikpt,npw= 18 188
- newkpt: read input wf with ikpt,npw= 10 187, make ikpt,npw= 19 187
- newkpt: read input wf with ikpt,npw= 8 186, make ikpt,npw= 20 186
- newkpt: read input wf with ikpt,npw= 8 186, make ikpt,npw= 21 186
- newkpt: read input wf with ikpt,npw= 9 188, make ikpt,npw= 22 188
- newkpt: read input wf with ikpt,npw= 10 187, make ikpt,npw= 23 187
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 24 185
- newkpt: read input wf with ikpt,npw= 9 188, make ikpt,npw= 25 188
- newkpt: read input wf with ikpt,npw= 9 188, make ikpt,npw= 26 188
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 27 185
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 28 184
- newkpt: read input wf with ikpt,npw= 5 182, make ikpt,npw= 29 182
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 30 184
- newkpt: read input wf with ikpt,npw= 10 187, make ikpt,npw= 31 187
- newkpt: read input wf with ikpt,npw= 10 187, make ikpt,npw= 32 187
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 33 184
- newkpt: read input wf with ikpt,npw= 5 182, make ikpt,npw= 34 182
- newkpt: read input wf with ikpt,npw= 11 187, make ikpt,npw= 35 187
- newkpt: read input wf with ikpt,npw= 12 183, make ikpt,npw= 36 183
- newkpt: read input wf with ikpt,npw= 7 184, make ikpt,npw= 37 184
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 38 186
- newkpt: read input wf with ikpt,npw= 14 187, make ikpt,npw= 39 187
- newkpt: read input wf with ikpt,npw= 14 187, make ikpt,npw= 40 187
- newkpt: read input wf with ikpt,npw= 15 190, make ikpt,npw= 41 190
- newkpt: read input wf with ikpt,npw= 16 190, make ikpt,npw= 42 190
- newkpt: read input wf with ikpt,npw= 17 190, make ikpt,npw= 43 190
- newkpt: read input wf with ikpt,npw= 18 186, make ikpt,npw= 44 186
- newkpt: read input wf with ikpt,npw= 15 190, make ikpt,npw= 45 190
- newkpt: read input wf with ikpt,npw= 15 190, make ikpt,npw= 46 190
- newkpt: read input wf with ikpt,npw= 16 190, make ikpt,npw= 47 190
- newkpt: read input wf with ikpt,npw= 17 190, make ikpt,npw= 48 190
- newkpt: read input wf with ikpt,npw= 18 186, make ikpt,npw= 49 186
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 50 186
- newkpt : prtvol=0 or 1, do not print more k-points.
================================================================================
Non-SCF case, kpt 1 ( -0.08333 -0.16667 0.00000), residuals and eigenvalues=
8.60E-23 7.28E-23 1.95E-23 1.11E-23
-3.4708E-01 1.7625E-02 6.5638E-02 6.9480E-02
Non-SCF case, kpt 2 ( -0.16667 -0.08333 0.00000), residuals and eigenvalues=
8.59E-23 7.29E-23 1.95E-23 1.11E-23
-3.4708E-01 1.7625E-02 6.5638E-02 6.9480E-02
Non-SCF case, kpt 3 ( -0.08333 -0.08333 0.08333), residuals and eigenvalues=
8.60E-23 7.27E-23 1.94E-23 1.11E-23
-3.4708E-01 1.7625E-02 6.5638E-02 6.9480E-02
Non-SCF case, kpt 4 ( -0.08333 -0.33333 0.00000), residuals and eigenvalues=
9.46E-23 9.42E-23 1.50E-23 9.04E-24
-3.2326E-01 -7.0496E-02 5.0633E-02 5.0923E-02
Non-SCF case, kpt 5 ( -0.16667 -0.25000 0.00000), residuals and eigenvalues=
1.12E-23 3.19E-23 7.80E-23 9.68E-24
-3.3400E-01 -2.2219E-02 4.3885E-02 4.4663E-02
Non-SCF case, kpt 6 ( -0.08333 -0.25000 0.08333), residuals and eigenvalues=
9.59E-23 5.04E-23 5.22E-23 6.08E-23
-3.2827E-01 -4.5748E-02 2.6158E-02 5.9952E-02
Non-SCF case, kpt 7 ( -0.25000 -0.16667 0.00000), residuals and eigenvalues=
1.12E-23 3.19E-23 7.78E-23 9.69E-24
-3.3400E-01 -2.2219E-02 4.3885E-02 4.4663E-02
Non-SCF case, kpt 8 ( -0.16667 -0.16667 0.08333), residuals and eigenvalues=
1.12E-23 3.19E-23 7.78E-23 9.67E-24
-3.3400E-01 -2.2219E-02 4.3885E-02 4.4663E-02
Non-SCF case, kpt 9 ( -0.08333 -0.16667 0.16667), residuals and eigenvalues=
9.59E-23 5.05E-23 5.23E-23 5.99E-23
-3.2827E-01 -4.5748E-02 2.6158E-02 5.9952E-02
Non-SCF case, kpt 10 ( -0.33333 -0.08333 0.00000), residuals and eigenvalues=
9.44E-23 9.41E-23 1.50E-23 9.02E-24
-3.2326E-01 -7.0496E-02 5.0633E-02 5.0923E-02
Non-SCF case, kpt 11 ( -0.25000 -0.08333 0.08333), residuals and eigenvalues=
9.58E-23 5.03E-23 5.20E-23 6.03E-23
-3.2827E-01 -4.5748E-02 2.6158E-02 5.9952E-02
Non-SCF case, kpt 12 ( -0.16667 -0.08333 0.16667), residuals and eigenvalues=
9.58E-23 5.05E-23 5.24E-23 6.01E-23
-3.2827E-01 -4.5748E-02 2.6158E-02 5.9952E-02
Non-SCF case, kpt 13 ( -0.08333 -0.08333 0.25000), residuals and eigenvalues=
9.47E-23 9.43E-23 1.50E-23 9.02E-24
-3.2326E-01 -7.0496E-02 5.0633E-02 5.0923E-02
Non-SCF case, kpt 14 ( -0.08333 0.50000 0.00000), residuals and eigenvalues=
7.57E-23 4.35E-24 5.83E-23 1.68E-23
-3.0172E-01 -1.2079E-01 3.5623E-02 4.8591E-02
Non-SCF case, kpt 15 ( -0.16667 -0.41667 0.00000), residuals and eigenvalues=
9.71E-23 9.02E-23 5.63E-23 9.50E-23
-3.0853E-01 -9.1532E-02 1.5767E-02 3.5250E-02
Non-SCF case, kpt 16 ( -0.08333 -0.41667 0.08333), residuals and eigenvalues=
7.46E-23 3.92E-24 6.08E-23 4.36E-23
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
Non-SCF case, kpt 17 ( -0.25000 -0.33333 0.00000), residuals and eigenvalues=
9.18E-24 4.26E-23 6.00E-23 7.38E-23
-3.1627E-01 -6.0111E-02 1.9772E-02 2.5862E-02
Non-SCF case, kpt 18 ( -0.16667 -0.33333 0.08333), residuals and eigenvalues=
9.69E-23 5.11E-23 2.47E-23 4.59E-23
-3.1188E-01 -7.3716E-02 3.9448E-03 3.2958E-02
Non-SCF case, kpt 19 ( -0.08333 -0.33333 0.16667), residuals and eigenvalues=
8.79E-23 6.95E-23 1.92E-23 5.85E-23
-3.0412E-01 -8.9890E-02 -1.7398E-02 4.1064E-02
Non-SCF case, kpt 20 ( -0.33333 -0.25000 0.00000), residuals and eigenvalues=
9.17E-24 4.26E-23 5.97E-23 7.38E-23
-3.1627E-01 -6.0111E-02 1.9772E-02 2.5862E-02
Non-SCF case, kpt 21 ( -0.25000 -0.25000 0.08333), residuals and eigenvalues=
9.17E-24 4.26E-23 5.98E-23 7.36E-23
-3.1627E-01 -6.0111E-02 1.9772E-02 2.5862E-02
Non-SCF case, kpt 22 ( -0.16667 -0.25000 0.16667), residuals and eigenvalues=
9.69E-23 5.11E-23 2.48E-23 4.63E-23
-3.1188E-01 -7.3716E-02 3.9448E-03 3.2958E-02
Non-SCF case, kpt 23 ( -0.08333 -0.25000 0.25000), residuals and eigenvalues=
8.81E-23 6.95E-23 1.93E-23 5.85E-23
-3.0412E-01 -8.9890E-02 -1.7398E-02 4.1064E-02
Non-SCF case, kpt 24 ( -0.41667 -0.16667 0.00000), residuals and eigenvalues=
9.71E-23 9.07E-23 5.59E-23 9.50E-23
-3.0853E-01 -9.1532E-02 1.5767E-02 3.5250E-02
Non-SCF case, kpt 25 ( -0.33333 -0.16667 0.08333), residuals and eigenvalues=
9.64E-23 5.10E-23 2.46E-23 4.59E-23
-3.1188E-01 -7.3716E-02 3.9448E-03 3.2958E-02
Non-SCF case, kpt 26 ( -0.25000 -0.16667 0.16667), residuals and eigenvalues=
9.67E-23 5.11E-23 2.48E-23 4.59E-23
-3.1188E-01 -7.3716E-02 3.9448E-03 3.2958E-02
Non-SCF case, kpt 27 ( -0.16667 -0.16667 0.25000), residuals and eigenvalues=
9.71E-23 9.05E-23 5.61E-23 9.47E-23
-3.0853E-01 -9.1532E-02 1.5767E-02 3.5250E-02
Non-SCF case, kpt 28 ( -0.08333 -0.16667 0.33333), residuals and eigenvalues=
7.46E-23 3.93E-24 6.10E-23 4.35E-23
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
Non-SCF case, kpt 29 ( 0.50000 -0.08333 0.00000), residuals and eigenvalues=
7.56E-23 4.36E-24 5.85E-23 1.68E-23
-3.0172E-01 -1.2079E-01 3.5623E-02 4.8591E-02
Non-SCF case, kpt 30 ( -0.41667 -0.08333 0.08333), residuals and eigenvalues=
7.44E-23 3.92E-24 6.06E-23 4.33E-23
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
Non-SCF case, kpt 31 ( -0.33333 -0.08333 0.16667), residuals and eigenvalues=
8.77E-23 6.94E-23 1.92E-23 5.82E-23
-3.0412E-01 -8.9890E-02 -1.7398E-02 4.1064E-02
Non-SCF case, kpt 32 ( -0.25000 -0.08333 0.25000), residuals and eigenvalues=
8.78E-23 6.95E-23 1.93E-23 5.81E-23
-3.0412E-01 -8.9890E-02 -1.7398E-02 4.1064E-02
Non-SCF case, kpt 33 ( -0.16667 -0.08333 0.33333), residuals and eigenvalues=
7.47E-23 3.92E-24 6.12E-23 4.31E-23
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
Non-SCF case, kpt 34 ( -0.08333 -0.08333 0.41667), residuals and eigenvalues=
7.59E-23 4.35E-24 5.84E-23 1.68E-23
-3.0172E-01 -1.2079E-01 3.5623E-02 4.8591E-02
Non-SCF case, kpt 35 ( -0.08333 0.33333 0.00000), residuals and eigenvalues=
2.91E-23 3.98E-24 5.67E-23 1.45E-23
-3.1414E-01 -9.3748E-02 3.4118E-02 5.9702E-02
Non-SCF case, kpt 36 ( -0.16667 0.41667 0.00000), residuals and eigenvalues=
7.91E-23 4.53E-24 4.26E-23 8.86E-23
-2.9714E-01 -1.1523E-01 -2.3984E-03 4.2389E-02
Non-SCF case, kpt 37 ( -0.08333 0.41667 0.08333), residuals and eigenvalues=
7.47E-23 3.92E-24 6.08E-23 4.30E-23
-3.0297E-01 -1.0811E-01 1.1327E-02 4.3677E-02
Non-SCF case, kpt 38 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
7.98E-23 8.76E-23 2.07E-23 5.19E-23
-2.9383E-01 -1.0390E-01 -1.8921E-02 2.3596E-02
Non-SCF case, kpt 39 ( -0.16667 0.50000 0.08333), residuals and eigenvalues=
5.75E-23 3.68E-24 2.22E-23 7.29E-23
-2.9281E-01 -1.1113E-01 -1.7742E-02 2.6174E-02
Non-SCF case, kpt 40 ( -0.08333 0.50000 0.16667), residuals and eigenvalues=
5.85E-23 3.68E-24 2.21E-23 7.32E-23
-2.9281E-01 -1.1113E-01 -1.7742E-02 2.6174E-02
Non-SCF case, kpt 41 ( -0.33333 -0.41667 0.00000), residuals and eigenvalues=
1.80E-23 3.57E-23 8.01E-23 4.99E-23
-2.9724E-01 -9.2792E-02 2.2204E-03 1.2318E-02
Non-SCF case, kpt 42 ( -0.25000 -0.41667 0.08333), residuals and eigenvalues=
9.58E-23 4.80E-23 2.66E-23 8.20E-23
-2.9484E-01 -9.6149E-02 -1.4499E-02 1.0965E-02
Non-SCF case, kpt 43 ( -0.16667 -0.41667 0.16667), residuals and eigenvalues=
6.75E-23 5.42E-23 1.78E-23 4.52E-23
-2.9094E-01 -1.0138E-01 -3.1583E-02 1.1398E-02
Non-SCF case, kpt 44 ( -0.08333 -0.41667 0.25000), residuals and eigenvalues=
4.35E-23 6.68E-23 2.06E-23 7.97E-23
-2.8695E-01 -1.0552E-01 -4.2920E-02 1.7504E-02
Non-SCF case, kpt 45 ( -0.41667 -0.33333 0.00000), residuals and eigenvalues=
1.80E-23 3.56E-23 7.99E-23 4.99E-23
-2.9724E-01 -9.2792E-02 2.2204E-03 1.2318E-02
Non-SCF case, kpt 46 ( -0.33333 -0.33333 0.08333), residuals and eigenvalues=
1.80E-23 3.57E-23 8.01E-23 4.97E-23
-2.9724E-01 -9.2792E-02 2.2204E-03 1.2318E-02
Non-SCF case, kpt 47 ( -0.25000 -0.33333 0.16667), residuals and eigenvalues=
9.58E-23 4.80E-23 2.66E-23 8.21E-23
-2.9484E-01 -9.6149E-02 -1.4499E-02 1.0965E-02
Non-SCF case, kpt 48 ( -0.16667 -0.33333 0.25000), residuals and eigenvalues=
6.75E-23 5.42E-23 1.78E-23 4.52E-23
-2.9094E-01 -1.0138E-01 -3.1583E-02 1.1398E-02
Non-SCF case, kpt 49 ( -0.08333 -0.33333 0.33333), residuals and eigenvalues=
4.12E-23 6.68E-23 2.07E-23 7.98E-23
-2.8695E-01 -1.0552E-01 -4.2920E-02 1.7504E-02
Non-SCF case, kpt 50 ( 0.50000 -0.25000 0.00000), residuals and eigenvalues=
7.96E-23 8.77E-23 2.07E-23 5.19E-23
-2.9383E-01 -1.0390E-01 -1.8921E-02 2.3596E-02
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.0229E-23; max= 9.9967E-23
-0.0833 -0.1667 0.0000 1 8.59912E-23 kpt; spin; max resid(k); each band:
8.60E-23 7.28E-23 1.95E-23 1.11E-23
-0.1667 -0.0833 0.0000 1 8.59017E-23 kpt; spin; max resid(k); each band:
8.59E-23 7.29E-23 1.95E-23 1.11E-23
-0.0833 -0.0833 0.0833 1 8.59947E-23 kpt; spin; max resid(k); each band:
8.60E-23 7.27E-23 1.94E-23 1.11E-23
-0.0833 -0.3333 0.0000 1 9.45764E-23 kpt; spin; max resid(k); each band:
9.46E-23 9.42E-23 1.50E-23 9.04E-24
-0.1667 -0.2500 0.0000 1 7.79847E-23 kpt; spin; max resid(k); each band:
1.12E-23 3.19E-23 7.80E-23 9.68E-24
-0.0833 -0.2500 0.0833 1 9.58858E-23 kpt; spin; max resid(k); each band:
9.59E-23 5.04E-23 5.22E-23 6.08E-23
-0.2500 -0.1667 0.0000 1 7.77691E-23 kpt; spin; max resid(k); each band:
1.12E-23 3.19E-23 7.78E-23 9.69E-24
-0.1667 -0.1667 0.0833 1 7.78232E-23 kpt; spin; max resid(k); each band:
1.12E-23 3.19E-23 7.78E-23 9.67E-24
-0.0833 -0.1667 0.1667 1 9.59020E-23 kpt; spin; max resid(k); each band:
9.59E-23 5.05E-23 5.23E-23 5.99E-23
-0.3333 -0.0833 0.0000 1 9.44434E-23 kpt; spin; max resid(k); each band:
9.44E-23 9.41E-23 1.50E-23 9.02E-24
-0.2500 -0.0833 0.0833 1 9.57505E-23 kpt; spin; max resid(k); each band:
9.58E-23 5.03E-23 5.20E-23 6.03E-23
-0.1667 -0.0833 0.1667 1 9.58332E-23 kpt; spin; max resid(k); each band:
9.58E-23 5.05E-23 5.24E-23 6.01E-23
-0.0833 -0.0833 0.2500 1 9.47307E-23 kpt; spin; max resid(k); each band:
9.47E-23 9.43E-23 1.50E-23 9.02E-24
-0.0833 0.5000 0.0000 1 7.56955E-23 kpt; spin; max resid(k); each band:
7.57E-23 4.35E-24 5.83E-23 1.68E-23
-0.1667 -0.4167 0.0000 1 9.70508E-23 kpt; spin; max resid(k); each band:
9.71E-23 9.02E-23 5.63E-23 9.50E-23
-0.0833 -0.4167 0.0833 1 7.45669E-23 kpt; spin; max resid(k); each band:
7.46E-23 3.92E-24 6.08E-23 4.36E-23
-0.2500 -0.3333 0.0000 1 7.38330E-23 kpt; spin; max resid(k); each band:
9.18E-24 4.26E-23 6.00E-23 7.38E-23
-0.1667 -0.3333 0.0833 1 9.68531E-23 kpt; spin; max resid(k); each band:
9.69E-23 5.11E-23 2.47E-23 4.59E-23
-0.0833 -0.3333 0.1667 1 8.78618E-23 kpt; spin; max resid(k); each band:
8.79E-23 6.95E-23 1.92E-23 5.85E-23
-0.3333 -0.2500 0.0000 1 7.38460E-23 kpt; spin; max resid(k); each band:
9.17E-24 4.26E-23 5.97E-23 7.38E-23
-0.2500 -0.2500 0.0833 1 7.35852E-23 kpt; spin; max resid(k); each band:
9.17E-24 4.26E-23 5.98E-23 7.36E-23
-0.1667 -0.2500 0.1667 1 9.69248E-23 kpt; spin; max resid(k); each band:
9.69E-23 5.11E-23 2.48E-23 4.63E-23
-0.0833 -0.2500 0.2500 1 8.81412E-23 kpt; spin; max resid(k); each band:
8.81E-23 6.95E-23 1.93E-23 5.85E-23
-0.4167 -0.1667 0.0000 1 9.70880E-23 kpt; spin; max resid(k); each band:
9.71E-23 9.07E-23 5.59E-23 9.50E-23
-0.3333 -0.1667 0.0833 1 9.64492E-23 kpt; spin; max resid(k); each band:
9.64E-23 5.10E-23 2.46E-23 4.59E-23
-0.2500 -0.1667 0.1667 1 9.66886E-23 kpt; spin; max resid(k); each band:
9.67E-23 5.11E-23 2.48E-23 4.59E-23
-0.1667 -0.1667 0.2500 1 9.70562E-23 kpt; spin; max resid(k); each band:
9.71E-23 9.05E-23 5.61E-23 9.47E-23
-0.0833 -0.1667 0.3333 1 7.45835E-23 kpt; spin; max resid(k); each band:
7.46E-23 3.93E-24 6.10E-23 4.35E-23
0.5000 -0.0833 0.0000 1 7.56280E-23 kpt; spin; max resid(k); each band:
7.56E-23 4.36E-24 5.85E-23 1.68E-23
-0.4167 -0.0833 0.0833 1 7.44115E-23 kpt; spin; max resid(k); each band:
7.44E-23 3.92E-24 6.06E-23 4.33E-23
-0.3333 -0.0833 0.1667 1 8.76732E-23 kpt; spin; max resid(k); each band:
8.77E-23 6.94E-23 1.92E-23 5.82E-23
-0.2500 -0.0833 0.2500 1 8.78352E-23 kpt; spin; max resid(k); each band:
8.78E-23 6.95E-23 1.93E-23 5.81E-23
-0.1667 -0.0833 0.3333 1 7.47031E-23 kpt; spin; max resid(k); each band:
7.47E-23 3.92E-24 6.12E-23 4.31E-23
-0.0833 -0.0833 0.4167 1 7.58534E-23 kpt; spin; max resid(k); each band:
7.59E-23 4.35E-24 5.84E-23 1.68E-23
-0.0833 0.3333 0.0000 1 5.66946E-23 kpt; spin; max resid(k); each band:
2.91E-23 3.98E-24 5.67E-23 1.45E-23
-0.1667 0.4167 0.0000 1 8.85689E-23 kpt; spin; max resid(k); each band:
7.91E-23 4.53E-24 4.26E-23 8.86E-23
-0.0833 0.4167 0.0833 1 7.47464E-23 kpt; spin; max resid(k); each band:
7.47E-23 3.92E-24 6.08E-23 4.30E-23
-0.2500 0.5000 0.0000 1 8.76423E-23 kpt; spin; max resid(k); each band:
7.98E-23 8.76E-23 2.07E-23 5.19E-23
-0.1667 0.5000 0.0833 1 7.29019E-23 kpt; spin; max resid(k); each band:
5.75E-23 3.68E-24 2.22E-23 7.29E-23
-0.0833 0.5000 0.1667 1 7.32315E-23 kpt; spin; max resid(k); each band:
5.85E-23 3.68E-24 2.21E-23 7.32E-23
-0.3333 -0.4167 0.0000 1 8.00834E-23 kpt; spin; max resid(k); each band:
1.80E-23 3.57E-23 8.01E-23 4.99E-23
-0.2500 -0.4167 0.0833 1 9.57582E-23 kpt; spin; max resid(k); each band:
9.58E-23 4.80E-23 2.66E-23 8.20E-23
-0.1667 -0.4167 0.1667 1 6.75052E-23 kpt; spin; max resid(k); each band:
6.75E-23 5.42E-23 1.78E-23 4.52E-23
-0.0833 -0.4167 0.2500 1 7.97471E-23 kpt; spin; max resid(k); each band:
4.35E-23 6.68E-23 2.06E-23 7.97E-23
-0.4167 -0.3333 0.0000 1 7.98824E-23 kpt; spin; max resid(k); each band:
1.80E-23 3.56E-23 7.99E-23 4.99E-23
-0.3333 -0.3333 0.0833 1 8.01471E-23 kpt; spin; max resid(k); each band:
1.80E-23 3.57E-23 8.01E-23 4.97E-23
-0.2500 -0.3333 0.1667 1 9.58406E-23 kpt; spin; max resid(k); each band:
9.58E-23 4.80E-23 2.66E-23 8.21E-23
-0.1667 -0.3333 0.2500 1 6.74725E-23 kpt; spin; max resid(k); each band:
6.75E-23 5.42E-23 1.78E-23 4.52E-23
-0.0833 -0.3333 0.3333 1 7.97741E-23 kpt; spin; max resid(k); each band:
4.12E-23 6.68E-23 2.07E-23 7.98E-23
0.5000 -0.2500 0.0000 1 8.77446E-23 kpt; spin; max resid(k); each band:
7.96E-23 8.77E-23 2.07E-23 5.19E-23
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40754758212239 1.40754758212239 1.40754758212239
length scales= 10.639517752433 10.639517752433 10.639517752433 bohr
= 5.630190328490 5.630190328490 5.630190328490 angstroms
Eigenvalues (hartree) for nkpt= 432 k points:
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34708 0.01762 0.06564 0.06948
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
-0.34708 0.01762 0.06564 0.06948
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.34708 0.01762 0.06564 0.06948
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.32326 -0.07050 0.05063 0.05092
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.33400 -0.02222 0.04388 0.04466
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.32827 -0.04575 0.02616 0.05995
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
-0.33400 -0.02222 0.04388 0.04466
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.33400 -0.02222 0.04388 0.04466
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.32827 -0.04575 0.02616 0.05995
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
-0.32326 -0.07050 0.05063 0.05092
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-0.32827 -0.04575 0.02616 0.05995
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
-0.32827 -0.04575 0.02616 0.05995
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.32326 -0.07050 0.05063 0.05092
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.30172 -0.12079 0.03562 0.04859
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.30853 -0.09153 0.01577 0.03525
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.30297 -0.10811 0.01133 0.04368
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.31627 -0.06011 0.01977 0.02586
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.31188 -0.07372 0.00394 0.03296
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.30412 -0.08989 -0.01740 0.04106
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
-0.31627 -0.06011 0.01977 0.02586
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.31627 -0.06011 0.01977 0.02586
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.31188 -0.07372 0.00394 0.03296
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.30412 -0.08989 -0.01740 0.04106
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
-0.30853 -0.09153 0.01577 0.03525
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-0.31188 -0.07372 0.00394 0.03296
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
-0.31188 -0.07372 0.00394 0.03296
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.30853 -0.09153 0.01577 0.03525
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.30297 -0.10811 0.01133 0.04368
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
-0.30172 -0.12079 0.03562 0.04859
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
-0.30297 -0.10811 0.01133 0.04368
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-0.30412 -0.08989 -0.01740 0.04106
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
-0.30412 -0.08989 -0.01740 0.04106
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
-0.30297 -0.10811 0.01133 0.04368
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.30172 -0.12079 0.03562 0.04859
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.31414 -0.09375 0.03412 0.05970
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.29714 -0.11523 -0.00240 0.04239
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
-0.30297 -0.10811 0.01133 0.04368
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29383 -0.10390 -0.01892 0.02360
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.29281 -0.11113 -0.01774 0.02617
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
-0.29281 -0.11113 -0.01774 0.02617
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.29724 -0.09279 0.00222 0.01232
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.29484 -0.09615 -0.01450 0.01096
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.29094 -0.10138 -0.03158 0.01140
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.28695 -0.10552 -0.04292 0.01750
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
-0.29724 -0.09279 0.00222 0.01232
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.29724 -0.09279 0.00222 0.01232
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.29484 -0.09615 -0.01450 0.01096
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.29094 -0.10138 -0.03158 0.01140
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.28695 -0.10552 -0.04292 0.01750
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.29383 -0.10390 -0.01892 0.02360
prteigrs : prtvol=0 or 1, do not print more k-points.
,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
================================================================================
== DATASET 3 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+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)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
2) idir= 2 ipert= 3
3) idir= 3 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
loper3 : COMMENT -
In a d/dk calculation, iscf is set to -3 automatically.
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -8.8294463693519 -8.829E+00 5.238E-01 0.000E+00
ETOT 2 -8.8323350439122 -2.889E-03 2.726E-04 0.000E+00
ETOT 3 -8.8323364842763 -1.440E-06 1.859E-07 0.000E+00
ETOT 4 -8.8323364869038 -2.627E-09 4.215E-10 0.000E+00
ETOT 5 -8.8323364869116 -7.789E-12 1.095E-12 0.000E+00
ETOT 6 -8.8323364869116 -3.020E-14 6.940E-15 0.000E+00
ETOT 7 -8.8323364869116 3.197E-14 1.895E-17 0.000E+00
ETOT 8 -8.8323364869116 -3.553E-15 1.256E-19 0.000E+00
ETOT 9 -8.8323364869116 -8.882E-15 3.473E-22 0.000E+00
ETOT 10 -8.8323364869116 1.776E-15 9.931E-23 0.000E+00
At SCF step 10 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.7842E-23; max= 9.9307E-23
-0.0833 -0.1667 0.0000 1 6.24375E-23 kpt; spin; max resid(k); each band:
5.26E-23 4.68E-23 5.61E-23 6.24E-23
-0.1667 -0.0833 0.0000 1 7.20324E-23 kpt; spin; max resid(k); each band:
1.23E-23 1.41E-23 7.20E-23 9.09E-24
-0.0833 -0.0833 0.0833 1 6.73397E-23 kpt; spin; max resid(k); each band:
1.79E-23 4.31E-23 6.73E-23 5.06E-23
-0.0833 -0.3333 0.0000 1 7.89353E-23 kpt; spin; max resid(k); each band:
6.04E-23 7.89E-23 1.40E-23 8.95E-24
-0.1667 -0.2500 0.0000 1 2.61079E-23 kpt; spin; max resid(k); each band:
2.33E-23 1.38E-23 1.38E-23 2.61E-23
-0.0833 -0.2500 0.0833 1 4.20231E-23 kpt; spin; max resid(k); each band:
4.02E-23 7.91E-24 4.20E-23 3.72E-23
-0.2500 -0.1667 0.0000 1 8.19500E-23 kpt; spin; max resid(k); each band:
1.28E-23 1.10E-23 8.19E-23 1.68E-23
-0.1667 -0.1667 0.0833 1 9.87287E-23 kpt; spin; max resid(k); each band:
4.94E-23 9.24E-23 3.83E-23 9.87E-23
-0.0833 -0.1667 0.1667 1 5.25876E-23 kpt; spin; max resid(k); each band:
3.77E-23 6.59E-24 5.26E-23 2.61E-23
-0.3333 -0.0833 0.0000 1 4.58788E-23 kpt; spin; max resid(k); each band:
2.43E-23 4.59E-23 1.40E-23 4.57E-24
-0.2500 -0.0833 0.0833 1 4.10715E-23 kpt; spin; max resid(k); each band:
4.11E-23 3.77E-24 9.28E-24 1.05E-23
-0.1667 -0.0833 0.1667 1 9.13553E-23 kpt; spin; max resid(k); each band:
4.66E-23 9.80E-24 9.14E-23 4.14E-23
-0.0833 -0.0833 0.2500 1 8.38573E-23 kpt; spin; max resid(k); each band:
1.55E-23 6.77E-25 8.39E-23 1.10E-23
-0.0833 0.5000 0.0000 1 3.35157E-23 kpt; spin; max resid(k); each band:
3.14E-23 3.35E-23 2.96E-23 1.36E-23
-0.1667 -0.4167 0.0000 1 9.12435E-23 kpt; spin; max resid(k); each band:
4.63E-23 9.12E-23 4.71E-23 4.31E-23
-0.0833 -0.4167 0.0833 1 8.46341E-23 kpt; spin; max resid(k); each band:
8.46E-23 2.36E-23 2.97E-23 1.23E-23
-0.2500 -0.3333 0.0000 1 6.16881E-23 kpt; spin; max resid(k); each band:
2.43E-23 2.24E-23 1.51E-23 6.17E-23
-0.1667 -0.3333 0.0833 1 7.73864E-23 kpt; spin; max resid(k); each band:
7.74E-23 1.46E-24 1.28E-23 4.83E-23
-0.0833 -0.3333 0.1667 1 7.50791E-23 kpt; spin; max resid(k); each band:
2.25E-23 2.05E-23 1.76E-23 7.51E-23
-0.3333 -0.2500 0.0000 1 5.26406E-23 kpt; spin; max resid(k); each band:
4.41E-23 2.66E-23 1.63E-23 5.26E-23
-0.2500 -0.2500 0.0833 1 9.34960E-23 kpt; spin; max resid(k); each band:
9.35E-23 1.63E-23 6.41E-23 6.27E-23
-0.1667 -0.2500 0.1667 1 8.97132E-23 kpt; spin; max resid(k); each band:
8.97E-23 3.46E-24 3.43E-23 4.40E-23
-0.0833 -0.2500 0.2500 1 6.02522E-23 kpt; spin; max resid(k); each band:
2.74E-23 1.30E-23 6.03E-23 4.01E-23
-0.4167 -0.1667 0.0000 1 6.27697E-23 kpt; spin; max resid(k); each band:
3.92E-23 5.75E-25 6.50E-24 6.28E-23
-0.3333 -0.1667 0.0833 1 5.59445E-23 kpt; spin; max resid(k); each band:
5.59E-23 1.82E-24 2.92E-23 5.61E-24
-0.2500 -0.1667 0.1667 1 3.54545E-23 kpt; spin; max resid(k); each band:
3.55E-23 6.77E-24 1.66E-23 1.54E-23
-0.1667 -0.1667 0.2500 1 8.02783E-23 kpt; spin; max resid(k); each band:
8.03E-23 5.70E-25 6.10E-23 3.24E-24
-0.0833 -0.1667 0.3333 1 9.77322E-23 kpt; spin; max resid(k); each band:
9.77E-23 2.59E-23 3.14E-23 5.43E-24
0.5000 -0.0833 0.0000 1 2.63135E-23 kpt; spin; max resid(k); each band:
1.35E-23 1.78E-23 1.71E-23 2.63E-23
-0.4167 -0.0833 0.0833 1 5.52855E-23 kpt; spin; max resid(k); each band:
1.34E-23 3.38E-23 5.53E-23 2.32E-24
-0.3333 -0.0833 0.1667 1 7.24458E-23 kpt; spin; max resid(k); each band:
4.86E-23 1.69E-23 3.00E-23 7.24E-23
-0.2500 -0.0833 0.2500 1 8.49162E-23 kpt; spin; max resid(k); each band:
5.37E-23 4.42E-23 8.49E-23 4.04E-24
-0.1667 -0.0833 0.3333 1 3.40667E-23 kpt; spin; max resid(k); each band:
2.84E-23 2.52E-23 3.41E-23 8.41E-24
-0.0833 -0.0833 0.4167 1 5.04972E-23 kpt; spin; max resid(k); each band:
3.66E-23 3.10E-23 5.05E-23 1.62E-23
-0.0833 0.3333 0.0000 1 4.63178E-23 kpt; spin; max resid(k); each band:
4.63E-23 2.17E-23 7.44E-24 4.14E-23
-0.1667 0.4167 0.0000 1 9.54917E-23 kpt; spin; max resid(k); each band:
2.34E-23 9.55E-23 3.05E-23 9.02E-24
-0.0833 0.4167 0.0833 1 3.40617E-23 kpt; spin; max resid(k); each band:
2.84E-23 2.52E-23 3.41E-23 8.41E-24
-0.2500 0.5000 0.0000 1 9.51215E-23 kpt; spin; max resid(k); each band:
5.34E-23 4.24E-23 9.51E-23 3.19E-23
-0.1667 0.5000 0.0833 1 1.25182E-23 kpt; spin; max resid(k); each band:
1.25E-23 9.83E-25 2.12E-24 3.43E-24
-0.0833 0.5000 0.1667 1 9.39075E-23 kpt; spin; max resid(k); each band:
1.76E-23 3.60E-23 9.39E-23 6.56E-23
-0.3333 -0.4167 0.0000 1 4.95112E-23 kpt; spin; max resid(k); each band:
4.95E-23 2.90E-23 1.93E-24 4.85E-24
-0.2500 -0.4167 0.0833 1 7.28730E-23 kpt; spin; max resid(k); each band:
4.28E-23 4.35E-23 1.25E-23 7.29E-23
-0.1667 -0.4167 0.1667 1 7.01309E-23 kpt; spin; max resid(k); each band:
1.52E-23 1.07E-23 7.01E-23 1.63E-23
-0.0833 -0.4167 0.2500 1 6.85731E-23 kpt; spin; max resid(k); each band:
4.44E-23 6.86E-23 4.36E-23 9.15E-24
-0.4167 -0.3333 0.0000 1 7.29082E-23 kpt; spin; max resid(k); each band:
2.48E-23 3.98E-23 1.41E-24 7.29E-23
-0.3333 -0.3333 0.0833 1 6.25352E-23 kpt; spin; max resid(k); each band:
6.25E-23 1.87E-23 2.02E-23 1.81E-23
-0.2500 -0.3333 0.1667 1 3.89526E-23 kpt; spin; max resid(k); each band:
1.77E-23 3.90E-23 1.53E-23 2.50E-24
-0.1667 -0.3333 0.2500 1 7.02971E-23 kpt; spin; max resid(k); each band:
7.03E-23 5.00E-23 1.77E-23 8.72E-24
-0.0833 -0.3333 0.3333 1 9.74138E-23 kpt; spin; max resid(k); each band:
2.94E-23 5.84E-23 9.74E-23 7.86E-24
0.5000 -0.2500 0.0000 1 8.22398E-23 kpt; spin; max resid(k); each band:
6.88E-23 4.02E-23 8.22E-23 2.75E-23
outwf : prtvol=0 or 1, do not print more k-points.
loper3 : ek2= 1.6740062958E+01
f-sum rule ratio= 1.0653980608E+00 (note : ecutsm/=0)
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.02064 -0.06370 0.12801 0.19507
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
-0.09976 0.54157 0.11414 0.07712
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.06020 0.23893 0.12107 0.13610
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
0.00696 -0.16329 0.14002 0.24314
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.05978 0.03326 0.16704 0.14531
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.02263 -0.08880 0.12553 0.19727
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
-0.13006 0.43829 0.14714 0.10225
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.09492 0.23577 0.15709 0.12378
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.05370 0.13790 -0.11513 0.25409
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
-0.16823 0.46273 0.05524 0.11866
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-0.15404 0.45227 0.15586 0.10666
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
-0.12297 0.22557 0.39652 0.04985
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.08064 0.14972 0.09763 0.18090
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.02436 -0.07519 0.35538 0.11161
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.03552 -0.13127 0.28679 0.16049
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.02239 -0.12775 0.27898 0.18233
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.08700 0.11536 0.03752 0.12949
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.05669 -0.02266 0.06710 0.21467
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.02756 -0.08168 0.10565 0.20978
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
-0.14266 0.31676 0.21816 0.06839
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.11483 0.21606 0.12784 0.09894
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.07735 0.12874 -0.06880 0.21117
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.03538 0.09377 -0.13960 0.19284
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
-0.15012 0.33334 0.15768 0.00662
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-0.15306 0.32836 0.18074 0.09981
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
-0.13240 0.17697 0.31664 0.10331
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.09282 0.10103 0.22224 0.08355
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.03982 0.08304 -0.09797 0.13835
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
-0.04310 0.08807 0.05606 -0.03049
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
-0.11232 0.23400 0.03682 0.06269
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-0.14140 0.26806 0.10570 0.13122
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
-0.13357 0.09261 0.35094 0.14815
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
-0.09490 0.02321 0.41377 0.10668
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.03373 0.00644 0.20572 0.04056
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.09626 0.09349 0.43156 0.05612
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
-0.08370 -0.05339 0.41104 0.15152
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
-0.09490 0.02321 0.41377 0.10668
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.06451 -0.06137 0.17336 0.15096
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.06561 -0.09265 0.28311 0.18981
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
-0.07353 -0.04221 0.26269 0.19760
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.09114 0.14888 -0.09452 0.09789
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.06946 0.05597 -0.05343 0.16319
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.04887 -0.03189 0.02910 0.24261
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.03593 -0.04589 0.07370 0.22772
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
-0.12249 0.19008 0.25657 0.02696
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.10682 0.16948 0.08103 0.06242
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.07780 0.11372 0.02925 0.00535
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.03956 0.06115 -0.08828 0.14398
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
0.00120 0.02578 -0.12210 0.17688
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.09225 0.15656 0.19343 -0.04172
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.31827038E+01 eigvalue= -1.23106604E+00 local= -1.80161118E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.78348306E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.89681054E+00 enl1= 1.70157640E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.83233649E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.8832336487E+01 Ha. Also 2DEtotal= -0.240340104179E+03 eV
( non-var. 2DEtotal : -8.8323364869E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -8.8294464732055 -8.829E+00 5.238E-01 0.000E+00
ETOT 2 -8.8323350354842 -2.889E-03 2.726E-04 0.000E+00
ETOT 3 -8.8323364840034 -1.449E-06 1.859E-07 0.000E+00
ETOT 4 -8.8323364867755 -2.772E-09 4.048E-10 0.000E+00
ETOT 5 -8.8323364867841 -8.596E-12 2.128E-12 0.000E+00
ETOT 6 -8.8323364867842 -8.882E-15 6.367E-15 0.000E+00
ETOT 7 -8.8323364867841 8.882E-15 3.455E-17 0.000E+00
ETOT 8 -8.8323364867841 5.329E-15 1.054E-19 0.000E+00
ETOT 9 -8.8323364867841 -7.105E-15 5.770E-22 0.000E+00
ETOT 10 -8.8323364867841 1.776E-15 9.931E-23 0.000E+00
At SCF step 10 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.7765E-23; max= 9.9308E-23
-0.0833 -0.1667 0.0000 1 7.20320E-23 kpt; spin; max resid(k); each band:
1.23E-23 1.41E-23 7.20E-23 9.09E-24
-0.1667 -0.0833 0.0000 1 6.24332E-23 kpt; spin; max resid(k); each band:
5.26E-23 4.68E-23 5.61E-23 6.24E-23
-0.0833 -0.0833 0.0833 1 6.73327E-23 kpt; spin; max resid(k); each band:
1.79E-23 4.31E-23 6.73E-23 5.06E-23
-0.0833 -0.3333 0.0000 1 4.58783E-23 kpt; spin; max resid(k); each band:
2.43E-23 4.59E-23 1.40E-23 4.57E-24
-0.1667 -0.2500 0.0000 1 8.19470E-23 kpt; spin; max resid(k); each band:
1.28E-23 1.10E-23 8.19E-23 1.68E-23
-0.0833 -0.2500 0.0833 1 4.10724E-23 kpt; spin; max resid(k); each band:
4.11E-23 3.77E-24 9.28E-24 1.05E-23
-0.2500 -0.1667 0.0000 1 2.61072E-23 kpt; spin; max resid(k); each band:
2.33E-23 1.38E-23 1.38E-23 2.61E-23
-0.1667 -0.1667 0.0833 1 9.87337E-23 kpt; spin; max resid(k); each band:
4.94E-23 9.24E-23 3.83E-23 9.87E-23
-0.0833 -0.1667 0.1667 1 9.13524E-23 kpt; spin; max resid(k); each band:
4.66E-23 9.80E-24 9.14E-23 4.14E-23
-0.3333 -0.0833 0.0000 1 7.89361E-23 kpt; spin; max resid(k); each band:
6.04E-23 7.89E-23 1.40E-23 8.95E-24
-0.2500 -0.0833 0.0833 1 4.20228E-23 kpt; spin; max resid(k); each band:
4.02E-23 7.91E-24 4.20E-23 3.72E-23
-0.1667 -0.0833 0.1667 1 5.25879E-23 kpt; spin; max resid(k); each band:
3.77E-23 6.59E-24 5.26E-23 2.61E-23
-0.0833 -0.0833 0.2500 1 8.38654E-23 kpt; spin; max resid(k); each band:
1.55E-23 6.77E-25 8.39E-23 1.10E-23
-0.0833 0.5000 0.0000 1 2.63134E-23 kpt; spin; max resid(k); each band:
1.35E-23 1.78E-23 1.71E-23 2.63E-23
-0.1667 -0.4167 0.0000 1 6.27694E-23 kpt; spin; max resid(k); each band:
3.92E-23 5.74E-25 6.50E-24 6.28E-23
-0.0833 -0.4167 0.0833 1 5.52866E-23 kpt; spin; max resid(k); each band:
1.34E-23 3.38E-23 5.53E-23 2.32E-24
-0.2500 -0.3333 0.0000 1 5.26406E-23 kpt; spin; max resid(k); each band:
4.41E-23 2.66E-23 1.63E-23 5.26E-23
-0.1667 -0.3333 0.0833 1 5.59453E-23 kpt; spin; max resid(k); each band:
5.59E-23 1.82E-24 2.92E-23 5.61E-24
-0.0833 -0.3333 0.1667 1 7.24437E-23 kpt; spin; max resid(k); each band:
4.86E-23 1.69E-23 3.00E-23 7.24E-23
-0.3333 -0.2500 0.0000 1 6.16883E-23 kpt; spin; max resid(k); each band:
2.43E-23 2.24E-23 1.51E-23 6.17E-23
-0.2500 -0.2500 0.0833 1 9.34964E-23 kpt; spin; max resid(k); each band:
9.35E-23 1.63E-23 6.41E-23 6.27E-23
-0.1667 -0.2500 0.1667 1 3.54516E-23 kpt; spin; max resid(k); each band:
3.55E-23 6.77E-24 1.66E-23 1.54E-23
-0.0833 -0.2500 0.2500 1 8.49153E-23 kpt; spin; max resid(k); each band:
5.37E-23 4.42E-23 8.49E-23 4.04E-24
-0.4167 -0.1667 0.0000 1 9.12582E-23 kpt; spin; max resid(k); each band:
4.63E-23 9.13E-23 4.71E-23 4.31E-23
-0.3333 -0.1667 0.0833 1 7.73861E-23 kpt; spin; max resid(k); each band:
7.74E-23 1.46E-24 1.28E-23 4.83E-23
-0.2500 -0.1667 0.1667 1 8.97120E-23 kpt; spin; max resid(k); each band:
8.97E-23 3.46E-24 3.43E-23 4.40E-23
-0.1667 -0.1667 0.2500 1 8.02728E-23 kpt; spin; max resid(k); each band:
8.03E-23 5.69E-25 6.10E-23 3.24E-24
-0.0833 -0.1667 0.3333 1 3.40659E-23 kpt; spin; max resid(k); each band:
2.84E-23 2.52E-23 3.41E-23 8.41E-24
0.5000 -0.0833 0.0000 1 3.35153E-23 kpt; spin; max resid(k); each band:
3.14E-23 3.35E-23 2.96E-23 1.36E-23
-0.4167 -0.0833 0.0833 1 8.46326E-23 kpt; spin; max resid(k); each band:
8.46E-23 2.36E-23 2.97E-23 1.23E-23
-0.3333 -0.0833 0.1667 1 7.50817E-23 kpt; spin; max resid(k); each band:
2.25E-23 2.05E-23 1.76E-23 7.51E-23
-0.2500 -0.0833 0.2500 1 6.02521E-23 kpt; spin; max resid(k); each band:
2.74E-23 1.30E-23 6.03E-23 4.01E-23
-0.1667 -0.0833 0.3333 1 9.77181E-23 kpt; spin; max resid(k); each band:
9.77E-23 2.59E-23 3.14E-23 5.43E-24
-0.0833 -0.0833 0.4167 1 5.04999E-23 kpt; spin; max resid(k); each band:
3.66E-23 3.10E-23 5.05E-23 1.62E-23
-0.0833 0.3333 0.0000 1 8.80003E-23 kpt; spin; max resid(k); each band:
8.80E-23 2.74E-23 3.30E-23 4.60E-23
-0.1667 0.4167 0.0000 1 4.95483E-23 kpt; spin; max resid(k); each band:
4.95E-23 4.41E-23 2.15E-23 2.06E-23
-0.0833 0.4167 0.0833 1 5.52860E-23 kpt; spin; max resid(k); each band:
1.34E-23 3.38E-23 5.53E-23 2.32E-24
-0.2500 0.5000 0.0000 1 8.22394E-23 kpt; spin; max resid(k); each band:
6.88E-23 4.02E-23 8.22E-23 2.75E-23
-0.1667 0.5000 0.0833 1 7.32704E-23 kpt; spin; max resid(k); each band:
4.82E-23 2.23E-23 7.33E-23 5.25E-23
-0.0833 0.5000 0.1667 1 7.32605E-23 kpt; spin; max resid(k); each band:
4.82E-23 2.23E-23 7.33E-23 5.25E-23
-0.3333 -0.4167 0.0000 1 7.29075E-23 kpt; spin; max resid(k); each band:
2.48E-23 3.98E-23 1.41E-24 7.29E-23
-0.2500 -0.4167 0.0833 1 8.41920E-23 kpt; spin; max resid(k); each band:
7.59E-23 8.42E-23 2.40E-23 1.53E-23
-0.1667 -0.4167 0.1667 1 5.56047E-23 kpt; spin; max resid(k); each band:
5.56E-23 1.70E-23 1.67E-23 7.91E-24
-0.0833 -0.4167 0.2500 1 5.22069E-23 kpt; spin; max resid(k); each band:
5.22E-23 2.24E-23 1.07E-23 1.67E-23
-0.4167 -0.3333 0.0000 1 4.95101E-23 kpt; spin; max resid(k); each band:
4.95E-23 2.90E-23 1.93E-24 4.85E-24
-0.3333 -0.3333 0.0833 1 6.25356E-23 kpt; spin; max resid(k); each band:
6.25E-23 1.87E-23 2.02E-23 1.81E-23
-0.2500 -0.3333 0.1667 1 7.14392E-23 kpt; spin; max resid(k); each band:
1.89E-23 7.14E-23 4.97E-23 6.39E-23
-0.1667 -0.3333 0.2500 1 6.26979E-23 kpt; spin; max resid(k); each band:
2.30E-23 6.27E-23 1.55E-23 3.49E-24
-0.0833 -0.3333 0.3333 1 8.17081E-23 kpt; spin; max resid(k); each band:
4.18E-23 8.17E-23 4.50E-23 2.28E-23
0.5000 -0.2500 0.0000 1 9.51209E-23 kpt; spin; max resid(k); each band:
5.34E-23 4.24E-23 9.51E-23 3.19E-23
outwf : prtvol=0 or 1, do not print more k-points.
loper3 : ek2= 1.6740062958E+01
f-sum rule ratio= 1.0653980608E+00 (note : ecutsm/=0)
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.09976 0.54157 0.11414 0.07712
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
-0.02064 -0.06370 0.12801 0.19507
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
-0.06020 0.23893 0.12107 0.13610
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
-0.16823 0.46273 0.05524 0.11866
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
-0.13006 0.43829 0.14714 0.10225
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
-0.15404 0.45227 0.15586 0.10666
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
-0.05978 0.03326 0.16704 0.14531
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
-0.09492 0.23577 0.15709 0.12378
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
-0.12297 0.22557 0.39652 0.04985
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
0.00696 -0.16329 0.14002 0.24314
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
-0.02263 -0.08880 0.12553 0.19727
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
-0.05370 0.13790 -0.11513 0.25409
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
-0.08064 0.14972 0.09763 0.18090
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
-0.04310 0.08807 0.05606 -0.03049
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
-0.15012 0.33334 0.15768 0.00662
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
-0.11232 0.23400 0.03682 0.06269
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
-0.14266 0.31676 0.21816 0.06839
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
-0.15306 0.32836 0.18074 0.09981
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
-0.14140 0.26806 0.10570 0.13122
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
-0.08700 0.11536 0.03752 0.12949
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
-0.11483 0.21606 0.12784 0.09894
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
-0.13240 0.17697 0.31664 0.10331
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
-0.13357 0.09261 0.35094 0.14815
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
-0.03552 -0.13127 0.28679 0.16049
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
-0.05669 -0.02266 0.06710 0.21467
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
-0.07735 0.12874 -0.06880 0.21117
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
-0.09282 0.10103 0.22224 0.08355
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
-0.09490 0.02321 0.41377 0.10668
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
-0.02436 -0.07519 0.35538 0.11161
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
-0.02239 -0.12775 0.27898 0.18233
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
-0.02756 -0.08168 0.10565 0.20978
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
-0.03538 0.09377 -0.13960 0.19284
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
-0.03982 0.08304 -0.09797 0.13835
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
-0.03373 0.00644 0.20572 0.04056
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
0.15818 -0.37308 -0.03997 -0.09637
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
0.04346 -0.08554 0.04933 -0.08850
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
0.11232 -0.23400 -0.03682 -0.06269
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.09225 0.15656 0.19343 -0.04172
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
-0.03575 0.06238 0.07747 -0.03069
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
0.03575 -0.06238 -0.07747 0.03069
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
-0.12249 0.19008 0.25657 0.02696
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
-0.11815 0.17095 0.24158 0.03850
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
-0.08972 0.12233 0.09715 0.09346
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
-0.04155 0.06331 -0.05051 0.10625
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
-0.09114 0.14888 -0.09452 0.09789
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
-0.10682 0.16948 0.08103 0.06242
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
-0.10982 0.11321 0.15891 0.19634
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
-0.09904 0.02929 0.21454 0.19209
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
-0.07868 -0.00835 0.14530 0.15709
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
-0.06451 -0.06137 0.17336 0.15096
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.31827038E+01 eigvalue= -1.23106604E+00 local= -1.80161118E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.78348306E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.89681054E+00 enl1= 1.70157640E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.83233649E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.8832336487E+01 Ha. Also 2DEtotal= -0.240340104175E+03 eV
( non-var. 2DEtotal : -8.8323364868E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -8.8294463036840 -8.829E+00 5.238E-01 0.000E+00
ETOT 2 -8.8323350433474 -2.889E-03 2.726E-04 0.000E+00
ETOT 3 -8.8323364840198 -1.441E-06 1.859E-07 0.000E+00
ETOT 4 -8.8323364866489 -2.629E-09 4.224E-10 0.000E+00
ETOT 5 -8.8323364866568 -7.947E-12 1.100E-12 0.000E+00
ETOT 6 -8.8323364866568 -1.599E-14 6.964E-15 0.000E+00
ETOT 7 -8.8323364866568 -1.954E-14 1.905E-17 0.000E+00
ETOT 8 -8.8323364866568 -3.553E-15 1.262E-19 0.000E+00
ETOT 9 -8.8323364866568 1.776E-15 3.496E-22 0.000E+00
ETOT 10 -8.8323364866568 0.000E+00 9.931E-23 0.000E+00
At SCF step 10 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.7842E-23; max= 9.9307E-23
-0.0833 -0.1667 0.0000 1 6.73387E-23 kpt; spin; max resid(k); each band:
1.79E-23 4.31E-23 6.73E-23 5.06E-23
-0.1667 -0.0833 0.0000 1 6.73358E-23 kpt; spin; max resid(k); each band:
1.79E-23 4.31E-23 6.73E-23 5.06E-23
-0.0833 -0.0833 0.0833 1 7.20314E-23 kpt; spin; max resid(k); each band:
1.23E-23 1.41E-23 7.20E-23 9.09E-24
-0.0833 -0.3333 0.0000 1 8.38619E-23 kpt; spin; max resid(k); each band:
1.55E-23 6.77E-25 8.39E-23 1.10E-23
-0.1667 -0.2500 0.0000 1 9.87271E-23 kpt; spin; max resid(k); each band:
4.94E-23 9.24E-23 3.83E-23 9.87E-23
-0.0833 -0.2500 0.0833 1 9.13553E-23 kpt; spin; max resid(k); each band:
4.66E-23 9.80E-24 9.14E-23 4.14E-23
-0.2500 -0.1667 0.0000 1 9.87236E-23 kpt; spin; max resid(k); each band:
4.94E-23 9.24E-23 3.83E-23 9.87E-23
-0.1667 -0.1667 0.0833 1 8.19465E-23 kpt; spin; max resid(k); each band:
1.28E-23 1.10E-23 8.19E-23 1.68E-23
-0.0833 -0.1667 0.1667 1 4.10708E-23 kpt; spin; max resid(k); each band:
4.11E-23 3.77E-24 9.28E-24 1.05E-23
-0.3333 -0.0833 0.0000 1 8.38631E-23 kpt; spin; max resid(k); each band:
1.55E-23 6.77E-25 8.39E-23 1.10E-23
-0.2500 -0.0833 0.0833 1 9.13515E-23 kpt; spin; max resid(k); each band:
4.66E-23 9.80E-24 9.14E-23 4.14E-23
-0.1667 -0.0833 0.1667 1 4.10702E-23 kpt; spin; max resid(k); each band:
4.11E-23 3.77E-24 9.28E-24 1.05E-23
-0.0833 -0.0833 0.2500 1 4.58788E-23 kpt; spin; max resid(k); each band:
2.43E-23 4.59E-23 1.40E-23 4.57E-24
-0.0833 0.5000 0.0000 1 5.04989E-23 kpt; spin; max resid(k); each band:
3.66E-23 3.10E-23 5.05E-23 1.62E-23
-0.1667 -0.4167 0.0000 1 8.02669E-23 kpt; spin; max resid(k); each band:
8.03E-23 5.69E-25 6.10E-23 3.24E-24
-0.0833 -0.4167 0.0833 1 3.40637E-23 kpt; spin; max resid(k); each band:
2.84E-23 2.52E-23 3.41E-23 8.41E-24
-0.2500 -0.3333 0.0000 1 9.34967E-23 kpt; spin; max resid(k); each band:
9.35E-23 1.63E-23 6.41E-23 6.27E-23
-0.1667 -0.3333 0.0833 1 3.54497E-23 kpt; spin; max resid(k); each band:
3.54E-23 6.77E-24 1.66E-23 1.54E-23
-0.0833 -0.3333 0.1667 1 8.49156E-23 kpt; spin; max resid(k); each band:
5.37E-23 4.42E-23 8.49E-23 4.05E-24
-0.3333 -0.2500 0.0000 1 9.34960E-23 kpt; spin; max resid(k); each band:
9.35E-23 1.63E-23 6.41E-23 6.27E-23
-0.2500 -0.2500 0.0833 1 5.26407E-23 kpt; spin; max resid(k); each band:
4.41E-23 2.66E-23 1.63E-23 5.26E-23
-0.1667 -0.2500 0.1667 1 5.59440E-23 kpt; spin; max resid(k); each band:
5.59E-23 1.82E-24 2.92E-23 5.61E-24
-0.0833 -0.2500 0.2500 1 7.24472E-23 kpt; spin; max resid(k); each band:
4.86E-23 1.69E-23 3.00E-23 7.24E-23
-0.4167 -0.1667 0.0000 1 8.02718E-23 kpt; spin; max resid(k); each band:
8.03E-23 5.69E-25 6.10E-23 3.24E-24
-0.3333 -0.1667 0.0833 1 3.54560E-23 kpt; spin; max resid(k); each band:
3.55E-23 6.77E-24 1.66E-23 1.54E-23
-0.2500 -0.1667 0.1667 1 5.59443E-23 kpt; spin; max resid(k); each band:
5.59E-23 1.82E-24 2.92E-23 5.62E-24
-0.1667 -0.1667 0.2500 1 6.27697E-23 kpt; spin; max resid(k); each band:
3.92E-23 5.76E-25 6.50E-24 6.28E-23
-0.0833 -0.1667 0.3333 1 5.52845E-23 kpt; spin; max resid(k); each band:
1.34E-23 3.38E-23 5.53E-23 2.32E-24
0.5000 -0.0833 0.0000 1 5.04976E-23 kpt; spin; max resid(k); each band:
3.66E-23 3.10E-23 5.05E-23 1.62E-23
-0.4167 -0.0833 0.0833 1 3.40657E-23 kpt; spin; max resid(k); each band:
2.84E-23 2.52E-23 3.41E-23 8.41E-24
-0.3333 -0.0833 0.1667 1 8.49148E-23 kpt; spin; max resid(k); each band:
5.37E-23 4.42E-23 8.49E-23 4.04E-24
-0.2500 -0.0833 0.2500 1 7.24445E-23 kpt; spin; max resid(k); each band:
4.86E-23 1.69E-23 3.00E-23 7.24E-23
-0.1667 -0.0833 0.3333 1 5.52859E-23 kpt; spin; max resid(k); each band:
1.34E-23 3.38E-23 5.53E-23 2.32E-24
-0.0833 -0.0833 0.4167 1 2.63136E-23 kpt; spin; max resid(k); each band:
1.35E-23 1.78E-23 1.71E-23 2.63E-23
-0.0833 0.3333 0.0000 1 7.31662E-23 kpt; spin; max resid(k); each band:
6.08E-23 2.66E-23 1.09E-23 7.32E-23
-0.1667 0.4167 0.0000 1 9.13107E-23 kpt; spin; max resid(k); each band:
8.14E-23 7.48E-23 4.44E-23 9.13E-23
-0.0833 0.4167 0.0833 1 8.46373E-23 kpt; spin; max resid(k); each band:
8.46E-23 2.36E-23 2.97E-23 1.23E-23
-0.2500 0.5000 0.0000 1 7.92763E-23 kpt; spin; max resid(k); each band:
2.61E-23 2.86E-23 7.93E-23 4.13E-23
-0.1667 0.5000 0.0833 1 9.39105E-23 kpt; spin; max resid(k); each band:
1.76E-23 3.60E-23 9.39E-23 6.56E-23
-0.0833 0.5000 0.1667 1 1.25322E-23 kpt; spin; max resid(k); each band:
1.25E-23 9.84E-25 2.13E-24 3.43E-24
-0.3333 -0.4167 0.0000 1 6.25380E-23 kpt; spin; max resid(k); each band:
6.25E-23 1.87E-23 2.02E-23 1.81E-23
-0.2500 -0.4167 0.0833 1 7.14389E-23 kpt; spin; max resid(k); each band:
1.89E-23 7.14E-23 4.97E-23 6.39E-23
-0.1667 -0.4167 0.1667 1 6.26978E-23 kpt; spin; max resid(k); each band:
2.30E-23 6.27E-23 1.55E-23 3.49E-24
-0.0833 -0.4167 0.2500 1 8.17079E-23 kpt; spin; max resid(k); each band:
4.18E-23 8.17E-23 4.50E-23 2.28E-23
-0.4167 -0.3333 0.0000 1 6.25356E-23 kpt; spin; max resid(k); each band:
6.25E-23 1.87E-23 2.02E-23 1.81E-23
-0.3333 -0.3333 0.0833 1 7.29080E-23 kpt; spin; max resid(k); each band:
2.48E-23 3.98E-23 1.41E-24 7.29E-23
-0.2500 -0.3333 0.1667 1 8.41915E-23 kpt; spin; max resid(k); each band:
7.59E-23 8.42E-23 2.40E-23 1.53E-23
-0.1667 -0.3333 0.2500 1 5.56058E-23 kpt; spin; max resid(k); each band:
5.56E-23 1.70E-23 1.67E-23 7.91E-24
-0.0833 -0.3333 0.3333 1 5.22096E-23 kpt; spin; max resid(k); each band:
5.22E-23 2.24E-23 1.07E-23 1.67E-23
0.5000 -0.2500 0.0000 1 7.92753E-23 kpt; spin; max resid(k); each band:
2.61E-23 2.86E-23 7.93E-23 4.13E-23
outwf : prtvol=0 or 1, do not print more k-points.
loper3 : ek2= 1.6740062958E+01
f-sum rule ratio= 1.0653980608E+00 (note : ecutsm/=0)
Expectation of eigenvalue derivatives (hartree) for nkpt= 432 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.06020 -0.23893 -0.12107 -0.13610
kpt# 2, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.0000 (reduced coord)
0.06020 -0.23893 -0.12107 -0.13610
kpt# 3, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.0833 (reduced coord)
0.09976 -0.54157 -0.11414 -0.07712
kpt# 4, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.0000 (reduced coord)
0.08064 -0.14972 -0.09763 -0.18090
kpt# 5, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.0000 (reduced coord)
0.09492 -0.23577 -0.15709 -0.12378
kpt# 6, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.0833 (reduced coord)
0.12297 -0.22557 -0.39652 -0.04985
kpt# 7, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.0000 (reduced coord)
0.09492 -0.23577 -0.15709 -0.12378
kpt# 8, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.0833 (reduced coord)
0.13006 -0.43829 -0.14714 -0.10225
kpt# 9, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.1667 (reduced coord)
0.15404 -0.45227 -0.15586 -0.10666
kpt# 10, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.0000 (reduced coord)
0.08064 -0.14972 -0.09763 -0.18090
kpt# 11, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.0833 (reduced coord)
0.12297 -0.22557 -0.39652 -0.04985
kpt# 12, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.1667 (reduced coord)
0.15404 -0.45227 -0.15586 -0.10666
kpt# 13, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.2500 (reduced coord)
0.16823 -0.46273 -0.05524 -0.11866
kpt# 14, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.0000 (reduced coord)
0.03373 -0.00644 -0.20572 -0.04056
kpt# 15, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.0000 (reduced coord)
0.09282 -0.10103 -0.22224 -0.08355
kpt# 16, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.0833 (reduced coord)
0.09490 -0.02321 -0.41377 -0.10668
kpt# 17, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.0000 (reduced coord)
0.11483 -0.21606 -0.12784 -0.09894
kpt# 18, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.0833 (reduced coord)
0.13240 -0.17697 -0.31664 -0.10331
kpt# 19, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.1667 (reduced coord)
0.13357 -0.09261 -0.35094 -0.14815
kpt# 20, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.2500 0.0000 (reduced coord)
0.11483 -0.21606 -0.12784 -0.09894
kpt# 21, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.2500 0.0833 (reduced coord)
0.14266 -0.31676 -0.21816 -0.06839
kpt# 22, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.2500 0.1667 (reduced coord)
0.15306 -0.32836 -0.18074 -0.09981
kpt# 23, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.2500 0.2500 (reduced coord)
0.14140 -0.26806 -0.10570 -0.13122
kpt# 24, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.1667 0.0000 (reduced coord)
0.09282 -0.10103 -0.22224 -0.08355
kpt# 25, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.1667 0.0833 (reduced coord)
0.13240 -0.17697 -0.31664 -0.10331
kpt# 26, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.1667 0.1667 (reduced coord)
0.15306 -0.32836 -0.18074 -0.09981
kpt# 27, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.1667 0.2500 (reduced coord)
0.15012 -0.33334 -0.15768 -0.00662
kpt# 28, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.1667 0.3333 (reduced coord)
0.11232 -0.23400 -0.03682 -0.06269
kpt# 29, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.0833 0.0000 (reduced coord)
0.03373 -0.00644 -0.20572 -0.04056
kpt# 30, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.0833 0.0833 (reduced coord)
0.09490 -0.02321 -0.41377 -0.10668
kpt# 31, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.0833 0.1667 (reduced coord)
0.13357 -0.09261 -0.35094 -0.14815
kpt# 32, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.0833 0.2500 (reduced coord)
0.14140 -0.26806 -0.10570 -0.13122
kpt# 33, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.0833 0.3333 (reduced coord)
0.11232 -0.23400 -0.03682 -0.06269
kpt# 34, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.0833 0.4167 (reduced coord)
0.04310 -0.08807 -0.05606 0.03049
kpt# 35, nband= 4, wtk= 0.00231, kpt= -0.0833 0.3333 0.0000 (reduced coord)
-0.03096 0.13980 -0.19580 0.02012
kpt# 36, nband= 4, wtk= 0.00231, kpt= -0.1667 0.4167 0.0000 (reduced coord)
0.02012 0.06947 -0.23018 -0.03151
kpt# 37, nband= 4, wtk= 0.00231, kpt= -0.0833 0.4167 0.0833 (reduced coord)
0.02239 0.12775 -0.27898 -0.18233
kpt# 38, nband= 4, wtk= 0.00231, kpt= -0.2500 0.5000 0.0000 (reduced coord)
0.07838 -0.04760 -0.18339 -0.05462
kpt# 39, nband= 4, wtk= 0.00231, kpt= -0.1667 0.5000 0.0833 (reduced coord)
0.07353 0.04221 -0.26269 -0.19760
kpt# 40, nband= 4, wtk= 0.00231, kpt= -0.0833 0.5000 0.1667 (reduced coord)
0.06561 0.09265 -0.28311 -0.18981
kpt# 41, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.4167 0.0000 (reduced coord)
0.10682 -0.16948 -0.08103 -0.06242
kpt# 42, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.4167 0.0833 (reduced coord)
0.10982 -0.11321 -0.15891 -0.19634
kpt# 43, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.4167 0.1667 (reduced coord)
0.09904 -0.02929 -0.21454 -0.19209
kpt# 44, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.4167 0.2500 (reduced coord)
0.07868 0.00835 -0.14530 -0.15709
kpt# 45, nband= 4, wtk= 0.00231, kpt= -0.4167 -0.3333 0.0000 (reduced coord)
0.10682 -0.16948 -0.08103 -0.06242
kpt# 46, nband= 4, wtk= 0.00231, kpt= -0.3333 -0.3333 0.0833 (reduced coord)
0.12249 -0.19008 -0.25657 -0.02696
kpt# 47, nband= 4, wtk= 0.00231, kpt= -0.2500 -0.3333 0.1667 (reduced coord)
0.11815 -0.17095 -0.24158 -0.03850
kpt# 48, nband= 4, wtk= 0.00231, kpt= -0.1667 -0.3333 0.2500 (reduced coord)
0.08972 -0.12233 -0.09715 -0.09346
kpt# 49, nband= 4, wtk= 0.00231, kpt= -0.0833 -0.3333 0.3333 (reduced coord)
0.04155 -0.06331 0.05051 -0.10625
kpt# 50, nband= 4, wtk= 0.00231, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
0.07838 -0.04760 -0.18339 -0.05462
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.31827038E+01 eigvalue= -1.23106604E+00 local= -1.80161118E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.78348306E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.89681054E+00 enl1= 1.70157640E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.83233649E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.8832336487E+01 Ha. Also 2DEtotal= -0.240340104172E+03 eV
( non-var. 2DEtotal : -8.8323364866E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 3.7282770508 0.0000000000
1 2 1.8641385254 0.0000000000
1 3 1.8641385254 0.0000000000
2 1 1.8641385254 0.0000000000
2 2 3.7282770508 0.0000000000
2 3 1.8641385254 0.0000000000
3 1 1.8641385254 0.0000000000
3 2 1.8641385254 0.0000000000
3 3 3.7282770508 0.0000000000
WARNING : Localization tensor in reciprocal space incomplete,
transformation to cartesian coordinates may be wrong.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 4 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getddk/=0, take file _1WF from output of DATASET 3.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
Unit cell volume ucvol= 3.0109659E+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)= 2.01221
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 174 for ikpt= 3
P newkpt: treating 4 bands with npw= 186 for ikpt= 4
P newkpt: treating 4 bands with npw= 180 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 180 for ikpt= 7
P newkpt: treating 4 bands with npw= 180 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 186 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 185 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 182 for ikpt= 14
P newkpt: treating 4 bands with npw= 185 for ikpt= 15
P newkpt: treating 4 bands with npw= 184 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 186 for ikpt= 21
P newkpt: treating 4 bands with npw= 188 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 185 for ikpt= 24
P newkpt: treating 4 bands with npw= 188 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 185 for ikpt= 27
P newkpt: treating 4 bands with npw= 184 for ikpt= 28
P newkpt: treating 4 bands with npw= 182 for ikpt= 29
P newkpt: treating 4 bands with npw= 184 for ikpt= 30
P newkpt: treating 4 bands with npw= 187 for ikpt= 31
P newkpt: treating 4 bands with npw= 187 for ikpt= 32
P newkpt: treating 4 bands with npw= 184 for ikpt= 33
P newkpt: treating 4 bands with npw= 182 for ikpt= 34
P newkpt: treating 4 bands with npw= 187 for ikpt= 35
P newkpt: treating 4 bands with npw= 183 for ikpt= 36
P newkpt: treating 4 bands with npw= 184 for ikpt= 37
P newkpt: treating 4 bands with npw= 186 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 190 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 190 for ikpt= 46
P newkpt: treating 4 bands with npw= 190 for ikpt= 47
P newkpt: treating 4 bands with npw= 190 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
symkchk : k-point set has full space-group symmetry.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 5
2) idir= 2 ipert= 5
3) idir= 3 ipert= 5
4) idir= 1 ipert= 6
5) idir= 2 ipert= 6
6) idir= 3 ipert= 6
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 63 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 2 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 3 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 4 185
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 6 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 8 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 9 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 10 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 11 187
- newkpt: read input wf with ikpt,npw= 25 188, make ikpt,npw= 12 188
- newkpt: read input wf with ikpt,npw= 30 184, make ikpt,npw= 13 184
- newkpt: read input wf with ikpt,npw= 31 187, make ikpt,npw= 14 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 16 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 17 184
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 18 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 19 187
- newkpt: read input wf with ikpt,npw= 40 187, make ikpt,npw= 20 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 21 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 22 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 23 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 24 186
- newkpt: read input wf with ikpt,npw= 51 190, make ikpt,npw= 25 190
- newkpt: read input wf with ikpt,npw= 57 187, make ikpt,npw= 26 187
- newkpt: read input wf with ikpt,npw= 58 190, make ikpt,npw= 27 190
- newkpt: read input wf with ikpt,npw= 66 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 29 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 30 186
- newkpt: read input wf with ikpt,npw= 73 185, make ikpt,npw= 31 185
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 32 186
- newkpt: read input wf with ikpt,npw= 75 187, make ikpt,npw= 33 187
- newkpt: read input wf with ikpt,npw= 76 188, make ikpt,npw= 34 188
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 35 184
- newkpt: read input wf with ikpt,npw= 78 186, make ikpt,npw= 36 186
- newkpt: read input wf with ikpt,npw= 79 190, make ikpt,npw= 37 190
- newkpt: read input wf with ikpt,npw= 80 190, make ikpt,npw= 38 190
- newkpt: read input wf with ikpt,npw= 81 192, make ikpt,npw= 39 192
- newkpt: read input wf with ikpt,npw= 82 191, make ikpt,npw= 40 191
- newkpt: read input wf with ikpt,npw= 83 190, make ikpt,npw= 41 190
- newkpt: read input wf with ikpt,npw= 84 190, make ikpt,npw= 42 190
- newkpt: read input wf with ikpt,npw= 85 191, make ikpt,npw= 43 191
- newkpt: read input wf with ikpt,npw= 93 191, make ikpt,npw= 44 191
- newkpt: read input wf with ikpt,npw= 101 190, make ikpt,npw= 45 190
- newkpt: read input wf with ikpt,npw= 126 172, make ikpt,npw= 46 172
- newkpt: read input wf with ikpt,npw= 127 174, make ikpt,npw= 47 174
- newkpt: read input wf with ikpt,npw= 129 180, make ikpt,npw= 48 180
- newkpt: read input wf with ikpt,npw= 132 186, make ikpt,npw= 49 186
- newkpt: read input wf with ikpt,npw= 136 190, make ikpt,npw= 50 190
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 2 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 3 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 4 185
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 6 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 8 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 9 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 10 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 11 187
- newkpt: read input wf with ikpt,npw= 25 188, make ikpt,npw= 12 188
- newkpt: read input wf with ikpt,npw= 30 184, make ikpt,npw= 13 184
- newkpt: read input wf with ikpt,npw= 31 187, make ikpt,npw= 14 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 16 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 17 184
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 18 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 19 187
- newkpt: read input wf with ikpt,npw= 40 187, make ikpt,npw= 20 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 21 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 22 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 23 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 24 186
- newkpt: read input wf with ikpt,npw= 51 190, make ikpt,npw= 25 190
- newkpt: read input wf with ikpt,npw= 57 187, make ikpt,npw= 26 187
- newkpt: read input wf with ikpt,npw= 58 190, make ikpt,npw= 27 190
- newkpt: read input wf with ikpt,npw= 66 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 29 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 30 186
- newkpt: read input wf with ikpt,npw= 73 185, make ikpt,npw= 31 185
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 32 186
- newkpt: read input wf with ikpt,npw= 75 187, make ikpt,npw= 33 187
- newkpt: read input wf with ikpt,npw= 76 188, make ikpt,npw= 34 188
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 35 184
- newkpt: read input wf with ikpt,npw= 78 186, make ikpt,npw= 36 186
- newkpt: read input wf with ikpt,npw= 79 190, make ikpt,npw= 37 190
- newkpt: read input wf with ikpt,npw= 80 190, make ikpt,npw= 38 190
- newkpt: read input wf with ikpt,npw= 81 192, make ikpt,npw= 39 192
- newkpt: read input wf with ikpt,npw= 82 191, make ikpt,npw= 40 191
- newkpt: read input wf with ikpt,npw= 83 190, make ikpt,npw= 41 190
- newkpt: read input wf with ikpt,npw= 84 190, make ikpt,npw= 42 190
- newkpt: read input wf with ikpt,npw= 85 191, make ikpt,npw= 43 191
- newkpt: read input wf with ikpt,npw= 93 191, make ikpt,npw= 44 191
- newkpt: read input wf with ikpt,npw= 101 190, make ikpt,npw= 45 190
- newkpt: read input wf with ikpt,npw= 126 172, make ikpt,npw= 46 172
- newkpt: read input wf with ikpt,npw= 127 174, make ikpt,npw= 47 174
- newkpt: read input wf with ikpt,npw= 129 180, make ikpt,npw= 48 180
- newkpt: read input wf with ikpt,npw= 132 186, make ikpt,npw= 49 186
- newkpt: read input wf with ikpt,npw= 136 190, make ikpt,npw= 50 190
- newkpt : prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 186 for ikpt= 2
P newkpt: treating 4 bands with npw= 180 for ikpt= 3
P newkpt: treating 4 bands with npw= 185 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 182 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 184 for ikpt= 8
P newkpt: treating 4 bands with npw= 186 for ikpt= 9
P newkpt: treating 4 bands with npw= 188 for ikpt= 10
P newkpt: treating 4 bands with npw= 187 for ikpt= 11
P newkpt: treating 4 bands with npw= 188 for ikpt= 12
P newkpt: treating 4 bands with npw= 184 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 187 for ikpt= 15
P newkpt: treating 4 bands with npw= 183 for ikpt= 16
P newkpt: treating 4 bands with npw= 184 for ikpt= 17
P newkpt: treating 4 bands with npw= 186 for ikpt= 18
P newkpt: treating 4 bands with npw= 187 for ikpt= 19
P newkpt: treating 4 bands with npw= 187 for ikpt= 20
P newkpt: treating 4 bands with npw= 190 for ikpt= 21
P newkpt: treating 4 bands with npw= 190 for ikpt= 22
P newkpt: treating 4 bands with npw= 190 for ikpt= 23
P newkpt: treating 4 bands with npw= 186 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 187 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 178 for ikpt= 29
P newkpt: treating 4 bands with npw= 186 for ikpt= 30
P newkpt: treating 4 bands with npw= 185 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 187 for ikpt= 33
P newkpt: treating 4 bands with npw= 188 for ikpt= 34
P newkpt: treating 4 bands with npw= 184 for ikpt= 35
P newkpt: treating 4 bands with npw= 186 for ikpt= 36
P newkpt: treating 4 bands with npw= 190 for ikpt= 37
P newkpt: treating 4 bands with npw= 190 for ikpt= 38
P newkpt: treating 4 bands with npw= 192 for ikpt= 39
P newkpt: treating 4 bands with npw= 191 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 191 for ikpt= 43
P newkpt: treating 4 bands with npw= 191 for ikpt= 44
P newkpt: treating 4 bands with npw= 190 for ikpt= 45
P newkpt: treating 4 bands with npw= 172 for ikpt= 46
P newkpt: treating 4 bands with npw= 174 for ikpt= 47
P newkpt: treating 4 bands with npw= 180 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 190 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.0681436548269 -6.751E+00 2.941E+00 2.285E+02
ETOT 2 1.2107577315014 -8.574E-01 1.696E-03 1.347E+01
ETOT 3 1.1844291661604 -2.633E-02 1.555E-05 7.702E+00
ETOT 4 1.1653735340865 -1.906E-02 1.956E-05 4.859E-01
ETOT 5 1.1642687027639 -1.105E-03 8.544E-07 9.387E-03
ETOT 6 1.1642540489135 -1.465E-05 1.417E-08 1.381E-04
ETOT 7 1.1642539702697 -7.864E-08 1.402E-10 4.082E-05
ETOT 8 1.1642538720412 -9.823E-08 1.347E-10 4.163E-06
ETOT 9 1.1642538626364 -9.405E-09 7.546E-12 9.254E-08
ETOT 10 1.1642538625105 -1.259E-10 1.096E-13 3.667E-09
ETOT 11 1.1642538625069 -3.580E-12 4.691E-15 1.375E-09
ETOT 12 1.1642538625056 -1.323E-12 1.219E-15 1.118E-10
ETOT 13 1.1642538625054 -1.812E-13 1.502E-16 3.405E-12
ETOT 14 1.1642538625054 -4.441E-14 4.792E-18 9.575E-14
At SCF step 14, etot is converged :
for the second time, diff in etot= 4.441E-14 < toldfe= 1.000E-12
-open ddk wf file :alaso_str_DS3_1WF7
-open ddk wf file :alaso_str_DS3_1WF8
-open ddk wf file :alaso_str_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.7014E-18; max= 4.7915E-18
-0.0833 -0.1667 0.0000 1 3.02083E-18 kpt; spin; max resid(k); each band:
3.02E-18 6.91E-19 4.26E-19 4.75E-19
-0.0833 -0.3333 0.0000 1 2.37311E-18 kpt; spin; max resid(k); each band:
1.59E-18 2.37E-18 7.35E-19 8.39E-19
-0.1667 -0.2500 0.0000 1 2.93636E-18 kpt; spin; max resid(k); each band:
1.69E-18 2.94E-18 4.00E-19 2.78E-18
-0.0833 -0.2500 0.0833 1 2.57090E-18 kpt; spin; max resid(k); each band:
1.42E-18 2.57E-18 4.83E-19 4.14E-19
-0.2500 -0.0833 0.0833 1 3.32219E-18 kpt; spin; max resid(k); each band:
1.80E-18 1.88E-18 3.32E-18 4.06E-19
-0.0833 0.5000 0.0000 1 1.91665E-18 kpt; spin; max resid(k); each band:
1.31E-18 1.92E-18 8.92E-19 1.09E-18
-0.1667 -0.4167 0.0000 1 2.17329E-18 kpt; spin; max resid(k); each band:
1.55E-18 2.06E-18 5.83E-19 2.17E-18
-0.0833 -0.4167 0.0833 1 3.08112E-18 kpt; spin; max resid(k); each band:
1.31E-18 2.02E-18 3.08E-18 3.44E-19
-0.2500 -0.3333 0.0000 1 2.51197E-18 kpt; spin; max resid(k); each band:
1.61E-18 2.51E-18 5.23E-19 1.84E-18
-0.1667 -0.3333 0.0833 1 3.41120E-18 kpt; spin; max resid(k); each band:
1.42E-18 2.00E-18 3.41E-18 3.51E-19
-0.0833 -0.3333 0.1667 1 2.56327E-18 kpt; spin; max resid(k); each band:
1.26E-18 1.72E-18 1.88E-18 2.56E-18
-0.3333 -0.1667 0.0833 1 3.05363E-18 kpt; spin; max resid(k); each band:
1.53E-18 1.85E-18 3.05E-18 2.51E-18
-0.4167 -0.0833 0.0833 1 2.73621E-18 kpt; spin; max resid(k); each band:
1.50E-18 1.88E-18 2.74E-18 6.12E-19
-0.3333 -0.0833 0.1667 1 3.11435E-18 kpt; spin; max resid(k); each band:
1.59E-18 1.51E-18 3.11E-18 2.48E-18
-0.0833 0.3333 0.0000 1 1.74793E-18 kpt; spin; max resid(k); each band:
1.69E-18 1.75E-18 6.40E-19 9.67E-19
-0.1667 0.4167 0.0000 1 4.33484E-18 kpt; spin; max resid(k); each band:
1.29E-18 1.84E-18 4.33E-18 2.20E-18
-0.0833 0.4167 0.0833 1 3.48814E-18 kpt; spin; max resid(k); each band:
1.49E-18 1.56E-18 3.49E-18 9.09E-19
-0.2500 0.5000 0.0000 1 4.71548E-18 kpt; spin; max resid(k); each band:
1.37E-18 2.00E-18 4.72E-18 1.53E-18
-0.1667 0.5000 0.0833 1 3.87474E-18 kpt; spin; max resid(k); each band:
1.14E-18 1.78E-18 3.87E-18 1.96E-18
-0.0833 0.5000 0.1667 1 2.38359E-18 kpt; spin; max resid(k); each band:
1.38E-18 1.54E-18 2.38E-18 1.39E-18
-0.3333 -0.4167 0.0000 1 2.66626E-18 kpt; spin; max resid(k); each band:
1.56E-18 2.67E-18 5.50E-19 1.52E-18
-0.2500 -0.4167 0.0833 1 4.54727E-18 kpt; spin; max resid(k); each band:
1.30E-18 2.03E-18 4.55E-18 4.54E-18
-0.1667 -0.4167 0.1667 1 2.89435E-18 kpt; spin; max resid(k); each band:
9.95E-19 1.58E-18 2.21E-18 2.89E-18
-0.0833 -0.4167 0.2500 1 1.96720E-18 kpt; spin; max resid(k); each band:
1.31E-18 1.33E-18 1.97E-18 1.40E-18
-0.4167 -0.2500 0.0833 1 2.98947E-18 kpt; spin; max resid(k); each band:
1.38E-18 2.07E-18 2.99E-18 2.07E-18
0.5000 -0.1667 0.0833 1 3.09079E-18 kpt; spin; max resid(k); each band:
1.13E-18 1.89E-18 3.09E-18 3.09E-18
-0.4167 -0.1667 0.1667 1 2.42679E-18 kpt; spin; max resid(k); each band:
9.77E-19 1.59E-18 2.43E-18 2.22E-18
-0.4167 -0.0833 0.2500 1 2.75532E-18 kpt; spin; max resid(k); each band:
8.18E-19 1.48E-18 2.76E-18 1.90E-18
-0.0833 0.1667 0.0000 1 2.53361E-18 kpt; spin; max resid(k); each band:
2.53E-18 2.22E-18 5.19E-19 5.31E-19
-0.1667 0.2500 0.0000 1 3.75958E-18 kpt; spin; max resid(k); each band:
1.91E-18 1.32E-18 3.76E-18 3.35E-19
-0.0833 0.2500 0.0833 1 2.07459E-18 kpt; spin; max resid(k); each band:
2.07E-18 1.38E-18 4.37E-19 2.98E-19
-0.2500 0.3333 0.0000 1 3.68877E-18 kpt; spin; max resid(k); each band:
1.25E-18 1.48E-18 3.69E-18 1.52E-18
-0.1667 0.3333 0.0833 1 3.80893E-18 kpt; spin; max resid(k); each band:
1.59E-18 1.25E-18 3.81E-18 1.16E-18
-0.0833 0.3333 0.1667 1 3.65186E-18 kpt; spin; max resid(k); each band:
1.82E-18 1.27E-18 3.65E-18 7.32E-19
-0.3333 0.4167 0.0000 1 3.65527E-18 kpt; spin; max resid(k); each band:
7.67E-19 1.89E-18 3.66E-18 1.32E-18
-0.2500 0.4167 0.0833 1 3.62171E-18 kpt; spin; max resid(k); each band:
9.55E-19 1.46E-18 3.62E-18 1.49E-18
-0.1667 0.4167 0.1667 1 3.22625E-18 kpt; spin; max resid(k); each band:
1.03E-18 1.27E-18 3.23E-18 1.32E-18
-0.0833 0.4167 0.2500 1 4.35613E-18 kpt; spin; max resid(k); each band:
1.60E-18 1.16E-18 4.36E-18 1.58E-18
-0.4167 0.5000 0.0000 1 4.46930E-18 kpt; spin; max resid(k); each band:
1.01E-18 2.78E-18 4.47E-18 1.43E-18
-0.3333 0.5000 0.0833 1 4.79152E-18 kpt; spin; max resid(k); each band:
7.33E-19 2.12E-18 4.79E-18 3.84E-18
-0.2500 0.5000 0.1667 1 2.81564E-18 kpt; spin; max resid(k); each band:
6.54E-19 1.45E-18 2.82E-18 2.05E-18
-0.1667 0.5000 0.2500 1 2.68745E-18 kpt; spin; max resid(k); each band:
9.00E-19 1.11E-18 2.69E-18 1.70E-18
-0.0833 0.5000 0.3333 1 4.49800E-18 kpt; spin; max resid(k); each band:
1.41E-18 1.12E-18 4.50E-18 2.04E-18
0.5000 -0.3333 0.0833 1 2.61546E-18 kpt; spin; max resid(k); each band:
8.04E-19 2.27E-18 2.62E-18 1.40E-18
0.5000 -0.2500 0.1667 1 2.20515E-18 kpt; spin; max resid(k); each band:
4.62E-19 1.52E-18 2.21E-18 1.43E-18
-0.0833 0.0000 0.0000 1 2.88228E-18 kpt; spin; max resid(k); each band:
2.88E-18 1.29E-18 5.67E-19 5.38E-19
-0.0833 0.0833 0.0833 1 3.07151E-18 kpt; spin; max resid(k); each band:
3.07E-18 2.87E-19 5.51E-19 6.27E-19
-0.0833 0.1667 0.1667 1 2.29275E-18 kpt; spin; max resid(k); each band:
2.29E-18 2.15E-18 5.23E-19 4.23E-19
-0.0833 0.2500 0.2500 1 2.27613E-18 kpt; spin; max resid(k); each band:
2.28E-18 1.54E-18 5.04E-19 2.68E-19
-0.0833 0.3333 0.3333 1 2.15679E-18 kpt; spin; max resid(k); each band:
2.16E-18 1.14E-18 5.87E-19 2.20E-19
outwf : prtvol=0 or 1, do not print more k-points.
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.82848447E+00 eigvalue= 3.41866232E-01 local= -2.96816935E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.93235141E+00 Hartree= 9.74501193E-01 xc= -3.87788314E-01
kin1= -1.10591166E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.06990697E-01 enl1= -2.15914690E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.65472994E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -4.51083700E-01 fr.kin= 6.83682262E+00 fr.loc= 4.00084972E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 1.20473505E+00 fr.xc= -2.66394650E-01 Ewald= -3.23467754E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 7.28732307E-01
Resulting in :
2DEtotal= 0.1164253863E+01 Ha. Also 2DEtotal= 0.316809595082E+02 eV
(2DErelax= -7.6547299362E+00 Ha. 2DEnonrelax= 8.8189837987E+00 Ha)
( non-var. 2DEtotal : 1.1642538605E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 63 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 2 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 3 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 4 185
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 6 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 8 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 9 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 10 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 11 187
- newkpt: read input wf with ikpt,npw= 25 188, make ikpt,npw= 12 188
- newkpt: read input wf with ikpt,npw= 30 184, make ikpt,npw= 13 184
- newkpt: read input wf with ikpt,npw= 31 187, make ikpt,npw= 14 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 16 183
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 17 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 18 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 19 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 20 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 21 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 22 186
- newkpt: read input wf with ikpt,npw= 51 190, make ikpt,npw= 23 190
- newkpt: read input wf with ikpt,npw= 57 187, make ikpt,npw= 24 187
- newkpt: read input wf with ikpt,npw= 58 190, make ikpt,npw= 25 190
- newkpt: read input wf with ikpt,npw= 64 184, make ikpt,npw= 26 184
- newkpt: read input wf with ikpt,npw= 65 187, make ikpt,npw= 27 187
- newkpt: read input wf with ikpt,npw= 66 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 29 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 30 186
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 31 186
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 32 184
- newkpt: read input wf with ikpt,npw= 81 192, make ikpt,npw= 33 192
- newkpt: read input wf with ikpt,npw= 82 191, make ikpt,npw= 34 191
- newkpt: read input wf with ikpt,npw= 83 190, make ikpt,npw= 35 190
- newkpt: read input wf with ikpt,npw= 93 191, make ikpt,npw= 36 191
- newkpt: read input wf with ikpt,npw= 100 186, make ikpt,npw= 37 186
- newkpt: read input wf with ikpt,npw= 101 190, make ikpt,npw= 38 190
- newkpt: read input wf with ikpt,npw= 108 187, make ikpt,npw= 39 187
- newkpt: read input wf with ikpt,npw= 109 190, make ikpt,npw= 40 190
- newkpt: read input wf with ikpt,npw= 110 190, make ikpt,npw= 41 190
- newkpt: read input wf with ikpt,npw= 117 185, make ikpt,npw= 42 185
- newkpt: read input wf with ikpt,npw= 118 188, make ikpt,npw= 43 188
- newkpt: read input wf with ikpt,npw= 119 190, make ikpt,npw= 44 190
- newkpt: read input wf with ikpt,npw= 120 191, make ikpt,npw= 45 191
- newkpt: read input wf with ikpt,npw= 126 172, make ikpt,npw= 46 172
- newkpt: read input wf with ikpt,npw= 183 174, make ikpt,npw= 47 174
- newkpt: read input wf with ikpt,npw= 184 180, make ikpt,npw= 48 180
- newkpt: read input wf with ikpt,npw= 185 186, make ikpt,npw= 49 186
- newkpt: read input wf with ikpt,npw= 186 190, make ikpt,npw= 50 190
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 2 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 3 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 4 185
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 6 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 8 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 9 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 10 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 11 187
- newkpt: read input wf with ikpt,npw= 25 188, make ikpt,npw= 12 188
- newkpt: read input wf with ikpt,npw= 30 184, make ikpt,npw= 13 184
- newkpt: read input wf with ikpt,npw= 31 187, make ikpt,npw= 14 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 16 183
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 17 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 18 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 19 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 20 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 21 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 22 186
- newkpt: read input wf with ikpt,npw= 51 190, make ikpt,npw= 23 190
- newkpt: read input wf with ikpt,npw= 57 187, make ikpt,npw= 24 187
- newkpt: read input wf with ikpt,npw= 58 190, make ikpt,npw= 25 190
- newkpt: read input wf with ikpt,npw= 64 184, make ikpt,npw= 26 184
- newkpt: read input wf with ikpt,npw= 65 187, make ikpt,npw= 27 187
- newkpt: read input wf with ikpt,npw= 66 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 29 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 30 186
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 31 186
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 32 184
- newkpt: read input wf with ikpt,npw= 81 192, make ikpt,npw= 33 192
- newkpt: read input wf with ikpt,npw= 82 191, make ikpt,npw= 34 191
- newkpt: read input wf with ikpt,npw= 83 190, make ikpt,npw= 35 190
- newkpt: read input wf with ikpt,npw= 93 191, make ikpt,npw= 36 191
- newkpt: read input wf with ikpt,npw= 100 186, make ikpt,npw= 37 186
- newkpt: read input wf with ikpt,npw= 101 190, make ikpt,npw= 38 190
- newkpt: read input wf with ikpt,npw= 108 187, make ikpt,npw= 39 187
- newkpt: read input wf with ikpt,npw= 109 190, make ikpt,npw= 40 190
- newkpt: read input wf with ikpt,npw= 110 190, make ikpt,npw= 41 190
- newkpt: read input wf with ikpt,npw= 117 185, make ikpt,npw= 42 185
- newkpt: read input wf with ikpt,npw= 118 188, make ikpt,npw= 43 188
- newkpt: read input wf with ikpt,npw= 119 190, make ikpt,npw= 44 190
- newkpt: read input wf with ikpt,npw= 120 191, make ikpt,npw= 45 191
- newkpt: read input wf with ikpt,npw= 126 172, make ikpt,npw= 46 172
- newkpt: read input wf with ikpt,npw= 183 174, make ikpt,npw= 47 174
- newkpt: read input wf with ikpt,npw= 184 180, make ikpt,npw= 48 180
- newkpt: read input wf with ikpt,npw= 185 186, make ikpt,npw= 49 186
- newkpt: read input wf with ikpt,npw= 186 190, make ikpt,npw= 50 190
- newkpt : prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 186 for ikpt= 2
P newkpt: treating 4 bands with npw= 180 for ikpt= 3
P newkpt: treating 4 bands with npw= 185 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 182 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 184 for ikpt= 8
P newkpt: treating 4 bands with npw= 186 for ikpt= 9
P newkpt: treating 4 bands with npw= 188 for ikpt= 10
P newkpt: treating 4 bands with npw= 187 for ikpt= 11
P newkpt: treating 4 bands with npw= 188 for ikpt= 12
P newkpt: treating 4 bands with npw= 184 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 187 for ikpt= 15
P newkpt: treating 4 bands with npw= 183 for ikpt= 16
P newkpt: treating 4 bands with npw= 186 for ikpt= 17
P newkpt: treating 4 bands with npw= 187 for ikpt= 18
P newkpt: treating 4 bands with npw= 190 for ikpt= 19
P newkpt: treating 4 bands with npw= 190 for ikpt= 20
P newkpt: treating 4 bands with npw= 190 for ikpt= 21
P newkpt: treating 4 bands with npw= 186 for ikpt= 22
P newkpt: treating 4 bands with npw= 190 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 190 for ikpt= 25
P newkpt: treating 4 bands with npw= 184 for ikpt= 26
P newkpt: treating 4 bands with npw= 187 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 178 for ikpt= 29
P newkpt: treating 4 bands with npw= 186 for ikpt= 30
P newkpt: treating 4 bands with npw= 186 for ikpt= 31
P newkpt: treating 4 bands with npw= 184 for ikpt= 32
P newkpt: treating 4 bands with npw= 192 for ikpt= 33
P newkpt: treating 4 bands with npw= 191 for ikpt= 34
P newkpt: treating 4 bands with npw= 190 for ikpt= 35
P newkpt: treating 4 bands with npw= 191 for ikpt= 36
P newkpt: treating 4 bands with npw= 186 for ikpt= 37
P newkpt: treating 4 bands with npw= 190 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 190 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 185 for ikpt= 42
P newkpt: treating 4 bands with npw= 188 for ikpt= 43
P newkpt: treating 4 bands with npw= 190 for ikpt= 44
P newkpt: treating 4 bands with npw= 191 for ikpt= 45
P newkpt: treating 4 bands with npw= 172 for ikpt= 46
P newkpt: treating 4 bands with npw= 174 for ikpt= 47
P newkpt: treating 4 bands with npw= 180 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 190 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.0680745651532 -6.751E+00 2.941E+00 2.285E+02
ETOT 2 1.2394493494103 -8.286E-01 1.753E-03 2.026E+01
ETOT 3 1.1844123379662 -5.504E-02 3.382E-05 7.701E+00
ETOT 4 1.1651445655858 -1.927E-02 2.233E-05 3.659E-01
ETOT 5 1.1642662686336 -8.783E-04 6.681E-07 7.456E-03
ETOT 6 1.1642540656700 -1.220E-05 1.172E-08 1.255E-04
ETOT 7 1.1642538936323 -1.720E-07 1.375E-10 1.419E-05
ETOT 8 1.1642538665876 -2.704E-08 2.025E-11 1.157E-06
ETOT 9 1.1642538647550 -1.833E-09 1.436E-12 1.347E-07
ETOT 10 1.1642538644878 -2.672E-10 2.095E-13 1.103E-08
ETOT 11 1.1642538644702 -1.760E-11 1.446E-14 1.364E-09
ETOT 12 1.1642538644675 -2.691E-12 2.177E-15 1.146E-10
ETOT 13 1.1642538644673 -1.652E-13 1.364E-16 1.528E-11
ETOT 14 1.1642538644673 -1.599E-14 2.376E-17 1.356E-12
At SCF step 14, etot is converged :
for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-12
-open ddk wf file :alaso_str_DS3_1WF7
-open ddk wf file :alaso_str_DS3_1WF8
-open ddk wf file :alaso_str_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.8063E-18; max= 2.3761E-17
-0.0833 -0.1667 0.0000 1 3.48649E-18 kpt; spin; max resid(k); each band:
2.00E-18 3.37E-18 1.31E-18 3.49E-18
-0.0833 -0.3333 0.0000 1 1.29685E-17 kpt; spin; max resid(k); each band:
9.80E-18 1.30E-17 7.28E-18 3.29E-18
-0.1667 -0.2500 0.0000 1 6.76331E-18 kpt; spin; max resid(k); each band:
1.36E-18 1.64E-18 1.85E-18 6.76E-18
-0.0833 -0.2500 0.0833 1 1.29459E-17 kpt; spin; max resid(k); each band:
9.48E-18 1.29E-17 1.54E-18 1.40E-18
-0.2500 -0.0833 0.0833 1 1.29424E-17 kpt; spin; max resid(k); each band:
9.49E-18 1.29E-17 1.53E-18 1.41E-18
-0.0833 0.5000 0.0000 1 1.29347E-17 kpt; spin; max resid(k); each band:
7.74E-18 1.29E-17 2.62E-18 5.31E-18
-0.1667 -0.4167 0.0000 1 1.31016E-17 kpt; spin; max resid(k); each band:
7.91E-18 1.31E-17 1.69E-18 5.28E-18
-0.0833 -0.4167 0.0833 1 1.37835E-17 kpt; spin; max resid(k); each band:
6.59E-18 1.38E-17 1.48E-18 1.01E-18
-0.2500 -0.3333 0.0000 1 4.47041E-18 kpt; spin; max resid(k); each band:
9.30E-19 1.02E-18 1.46E-18 4.47E-18
-0.1667 -0.3333 0.0833 1 1.23701E-17 kpt; spin; max resid(k); each band:
7.46E-18 1.22E-17 1.24E-17 1.22E-18
-0.0833 -0.3333 0.1667 1 1.35403E-17 kpt; spin; max resid(k); each band:
5.32E-18 1.35E-17 1.18E-17 1.15E-18
-0.3333 -0.1667 0.0833 1 1.23690E-17 kpt; spin; max resid(k); each band:
7.46E-18 1.22E-17 1.24E-17 1.22E-18
-0.4167 -0.0833 0.0833 1 1.37857E-17 kpt; spin; max resid(k); each band:
6.59E-18 1.38E-17 1.48E-18 1.02E-18
-0.3333 -0.0833 0.1667 1 1.35431E-17 kpt; spin; max resid(k); each band:
5.32E-18 1.35E-17 1.18E-17 1.15E-18
-0.0833 0.3333 0.0000 1 1.33005E-17 kpt; spin; max resid(k); each band:
8.59E-18 1.33E-17 2.21E-18 5.39E-19
-0.1667 0.4167 0.0000 1 1.46160E-17 kpt; spin; max resid(k); each band:
5.96E-18 1.46E-17 1.39E-17 4.99E-18
-0.2500 0.5000 0.0000 1 1.49274E-17 kpt; spin; max resid(k); each band:
6.47E-18 1.37E-17 1.49E-17 4.16E-18
-0.1667 0.5000 0.0833 1 1.42818E-17 kpt; spin; max resid(k); each band:
5.40E-18 1.43E-17 1.26E-17 1.41E-18
-0.3333 -0.4167 0.0000 1 6.56494E-18 kpt; spin; max resid(k); each band:
6.56E-18 8.78E-19 1.94E-18 3.56E-18
-0.2500 -0.4167 0.0833 1 1.37196E-17 kpt; spin; max resid(k); each band:
5.83E-18 8.96E-19 1.37E-17 1.78E-18
-0.1667 -0.4167 0.1667 1 2.15016E-17 kpt; spin; max resid(k); each band:
3.81E-18 1.36E-17 1.09E-17 2.15E-17
-0.0833 -0.4167 0.2500 1 1.21963E-17 kpt; spin; max resid(k); each band:
3.88E-18 1.01E-18 1.22E-17 1.61E-18
-0.4167 -0.2500 0.0833 1 1.37128E-17 kpt; spin; max resid(k); each band:
5.83E-18 8.96E-19 1.37E-17 1.78E-18
0.5000 -0.1667 0.0833 1 1.42838E-17 kpt; spin; max resid(k); each band:
5.39E-18 1.43E-17 1.26E-17 1.41E-18
-0.4167 -0.1667 0.1667 1 2.15063E-17 kpt; spin; max resid(k); each band:
3.82E-18 1.36E-17 1.09E-17 2.15E-17
0.4167 -0.0833 0.0833 1 1.37834E-17 kpt; spin; max resid(k); each band:
6.59E-18 1.38E-17 1.48E-18 1.02E-18
0.5000 -0.0833 0.1667 1 1.42844E-17 kpt; spin; max resid(k); each band:
5.41E-18 1.43E-17 1.26E-17 1.41E-18
-0.4167 -0.0833 0.2500 1 1.21983E-17 kpt; spin; max resid(k); each band:
3.89E-18 1.01E-18 1.22E-17 1.61E-18
-0.0833 0.1667 0.0000 1 1.44729E-17 kpt; spin; max resid(k); each band:
1.19E-17 1.45E-17 1.96E-18 1.35E-18
-0.1667 0.2500 0.0000 1 1.31690E-17 kpt; spin; max resid(k); each band:
7.49E-18 1.32E-17 1.26E-17 6.38E-18
-0.2500 0.3333 0.0000 1 1.51568E-17 kpt; spin; max resid(k); each band:
4.82E-18 1.52E-17 1.24E-17 4.69E-18
-0.3333 0.4167 0.0000 1 1.47679E-17 kpt; spin; max resid(k); each band:
4.63E-18 9.76E-19 1.48E-17 3.74E-18
-0.4167 0.5000 0.0000 1 4.44469E-18 kpt; spin; max resid(k); each band:
4.44E-18 7.71E-19 2.26E-18 3.17E-18
-0.3333 0.5000 0.0833 1 1.58594E-17 kpt; spin; max resid(k); each band:
4.08E-18 7.81E-19 1.59E-17 1.99E-18
-0.2500 0.5000 0.1667 1 2.37499E-17 kpt; spin; max resid(k); each band:
2.80E-18 7.77E-19 1.02E-17 2.37E-17
0.5000 -0.3333 0.0833 1 1.58436E-17 kpt; spin; max resid(k); each band:
4.08E-18 7.81E-19 1.58E-17 1.99E-18
0.4167 -0.2500 0.0833 1 1.21901E-17 kpt; spin; max resid(k); each band:
3.88E-18 1.01E-18 1.22E-17 1.61E-18
0.5000 -0.2500 0.1667 1 2.37455E-17 kpt; spin; max resid(k); each band:
2.80E-18 7.78E-19 1.02E-17 2.37E-17
0.3333 -0.1667 0.0833 1 1.35441E-17 kpt; spin; max resid(k); each band:
5.32E-18 1.35E-17 1.18E-17 1.15E-18
0.4167 -0.1667 0.1667 1 2.15156E-17 kpt; spin; max resid(k); each band:
3.82E-18 1.37E-17 1.09E-17 2.15E-17
0.5000 -0.1667 0.2500 1 2.37613E-17 kpt; spin; max resid(k); each band:
2.80E-18 7.77E-19 1.02E-17 2.38E-17
0.2500 -0.0833 0.0833 1 1.29520E-17 kpt; spin; max resid(k); each band:
9.49E-18 1.30E-17 1.54E-18 1.40E-18
0.3333 -0.0833 0.1667 1 1.23905E-17 kpt; spin; max resid(k); each band:
7.47E-18 1.23E-17 1.24E-17 1.22E-18
0.4167 -0.0833 0.2500 1 1.37337E-17 kpt; spin; max resid(k); each band:
5.83E-18 8.97E-19 1.37E-17 1.79E-18
0.5000 -0.0833 0.3333 1 1.58641E-17 kpt; spin; max resid(k); each band:
4.10E-18 7.81E-19 1.59E-17 1.99E-18
-0.0833 0.0000 0.0000 1 1.00160E-17 kpt; spin; max resid(k); each band:
2.15E-18 1.00E-17 2.34E-18 2.33E-18
0.0833 -0.0833 0.0833 1 3.49097E-18 kpt; spin; max resid(k); each band:
2.00E-18 3.37E-18 1.31E-18 3.49E-18
0.1667 -0.0833 0.1667 1 6.75307E-18 kpt; spin; max resid(k); each band:
1.36E-18 1.64E-18 1.86E-18 6.75E-18
0.2500 -0.0833 0.2500 1 4.46341E-18 kpt; spin; max resid(k); each band:
9.30E-19 1.02E-18 1.46E-18 4.46E-18
0.3333 -0.0833 0.3333 1 6.57650E-18 kpt; spin; max resid(k); each band:
6.58E-18 8.79E-19 1.95E-18 3.55E-18
outwf : prtvol=0 or 1, do not print more k-points.
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.82848445E+00 eigvalue= 3.41866231E-01 local= -2.96816935E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.93235136E+00 Hartree= 9.74501182E-01 xc= -3.87788314E-01
kin1= -1.10591166E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.06990706E-01 enl1= -2.15914692E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.65472993E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -4.51083700E-01 fr.kin= 6.83682261E+00 fr.loc= 4.00084972E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 1.20473505E+00 fr.xc= -2.66394650E-01 Ewald= -3.23467754E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 7.28732307E-01
Resulting in :
2DEtotal= 0.1164253864E+01 Ha. Also 2DEtotal= 0.316809595616E+02 eV
(2DErelax= -7.6547299317E+00 Ha. 2DEnonrelax= 8.8189837962E+00 Ha)
( non-var. 2DEtotal : 1.1642538711E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 63 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 2 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 3 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 4 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 5 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 6 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 7 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 8 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 9 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 10 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 11 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 12 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 13 184
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 14 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 40 187, make ikpt,npw= 16 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 17 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 18 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 19 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 20 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 21 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 22 186
- newkpt: read input wf with ikpt,npw= 73 185, make ikpt,npw= 23 185
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 24 186
- newkpt: read input wf with ikpt,npw= 75 187, make ikpt,npw= 25 187
- newkpt: read input wf with ikpt,npw= 76 188, make ikpt,npw= 26 188
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 27 184
- newkpt: read input wf with ikpt,npw= 78 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 79 190, make ikpt,npw= 29 190
- newkpt: read input wf with ikpt,npw= 80 190, make ikpt,npw= 30 190
- newkpt: read input wf with ikpt,npw= 81 192, make ikpt,npw= 31 192
- newkpt: read input wf with ikpt,npw= 82 191, make ikpt,npw= 32 191
- newkpt: read input wf with ikpt,npw= 83 190, make ikpt,npw= 33 190
- newkpt: read input wf with ikpt,npw= 84 190, make ikpt,npw= 34 190
- newkpt: read input wf with ikpt,npw= 85 191, make ikpt,npw= 35 191
- newkpt: read input wf with ikpt,npw= 126 172, make ikpt,npw= 36 172
- newkpt: read input wf with ikpt,npw= 127 174, make ikpt,npw= 37 174
- newkpt: read input wf with ikpt,npw= 129 180, make ikpt,npw= 38 180
- newkpt: read input wf with ikpt,npw= 132 186, make ikpt,npw= 39 186
- newkpt: read input wf with ikpt,npw= 136 190, make ikpt,npw= 40 190
- newkpt: read input wf with ikpt,npw= 141 192, make ikpt,npw= 41 192
- newkpt: read input wf with ikpt,npw= 194 180, make ikpt,npw= 42 180
- newkpt: read input wf with ikpt,npw= 195 178, make ikpt,npw= 43 178
- newkpt: read input wf with ikpt,npw= 197 186, make ikpt,npw= 44 186
- newkpt: read input wf with ikpt,npw= 198 185, make ikpt,npw= 45 185
- newkpt: read input wf with ikpt,npw= 201 185, make ikpt,npw= 46 185
- newkpt: read input wf with ikpt,npw= 202 188, make ikpt,npw= 47 188
- newkpt: read input wf with ikpt,npw= 206 186, make ikpt,npw= 48 186
- newkpt: read input wf with ikpt,npw= 207 190, make ikpt,npw= 49 190
- newkpt: read input wf with ikpt,npw= 212 184, make ikpt,npw= 50 184
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 2 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 3 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 4 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 5 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 6 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 7 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 8 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 9 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 10 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 11 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 12 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 13 184
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 14 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 40 187, make ikpt,npw= 16 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 17 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 18 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 19 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 20 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 21 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 22 186
- newkpt: read input wf with ikpt,npw= 73 185, make ikpt,npw= 23 185
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 24 186
- newkpt: read input wf with ikpt,npw= 75 187, make ikpt,npw= 25 187
- newkpt: read input wf with ikpt,npw= 76 188, make ikpt,npw= 26 188
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 27 184
- newkpt: read input wf with ikpt,npw= 78 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 79 190, make ikpt,npw= 29 190
- newkpt: read input wf with ikpt,npw= 80 190, make ikpt,npw= 30 190
- newkpt: read input wf with ikpt,npw= 81 192, make ikpt,npw= 31 192
- newkpt: read input wf with ikpt,npw= 82 191, make ikpt,npw= 32 191
- newkpt: read input wf with ikpt,npw= 83 190, make ikpt,npw= 33 190
- newkpt: read input wf with ikpt,npw= 84 190, make ikpt,npw= 34 190
- newkpt: read input wf with ikpt,npw= 85 191, make ikpt,npw= 35 191
- newkpt: read input wf with ikpt,npw= 126 172, make ikpt,npw= 36 172
- newkpt: read input wf with ikpt,npw= 127 174, make ikpt,npw= 37 174
- newkpt: read input wf with ikpt,npw= 129 180, make ikpt,npw= 38 180
- newkpt: read input wf with ikpt,npw= 132 186, make ikpt,npw= 39 186
- newkpt: read input wf with ikpt,npw= 136 190, make ikpt,npw= 40 190
- newkpt: read input wf with ikpt,npw= 141 192, make ikpt,npw= 41 192
- newkpt: read input wf with ikpt,npw= 194 180, make ikpt,npw= 42 180
- newkpt: read input wf with ikpt,npw= 195 178, make ikpt,npw= 43 178
- newkpt: read input wf with ikpt,npw= 197 186, make ikpt,npw= 44 186
- newkpt: read input wf with ikpt,npw= 198 185, make ikpt,npw= 45 185
- newkpt: read input wf with ikpt,npw= 201 185, make ikpt,npw= 46 185
- newkpt: read input wf with ikpt,npw= 202 188, make ikpt,npw= 47 188
- newkpt: read input wf with ikpt,npw= 206 186, make ikpt,npw= 48 186
- newkpt: read input wf with ikpt,npw= 207 190, make ikpt,npw= 49 190
- newkpt: read input wf with ikpt,npw= 212 184, make ikpt,npw= 50 184
- newkpt : prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 186 for ikpt= 2
P newkpt: treating 4 bands with npw= 180 for ikpt= 3
P newkpt: treating 4 bands with npw= 185 for ikpt= 4
P newkpt: treating 4 bands with npw= 182 for ikpt= 5
P newkpt: treating 4 bands with npw= 185 for ikpt= 6
P newkpt: treating 4 bands with npw= 184 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 188 for ikpt= 9
P newkpt: treating 4 bands with npw= 187 for ikpt= 10
P newkpt: treating 4 bands with npw= 187 for ikpt= 11
P newkpt: treating 4 bands with npw= 183 for ikpt= 12
P newkpt: treating 4 bands with npw= 184 for ikpt= 13
P newkpt: treating 4 bands with npw= 186 for ikpt= 14
P newkpt: treating 4 bands with npw= 187 for ikpt= 15
P newkpt: treating 4 bands with npw= 187 for ikpt= 16
P newkpt: treating 4 bands with npw= 190 for ikpt= 17
P newkpt: treating 4 bands with npw= 190 for ikpt= 18
P newkpt: treating 4 bands with npw= 190 for ikpt= 19
P newkpt: treating 4 bands with npw= 186 for ikpt= 20
P newkpt: treating 4 bands with npw= 178 for ikpt= 21
P newkpt: treating 4 bands with npw= 186 for ikpt= 22
P newkpt: treating 4 bands with npw= 185 for ikpt= 23
P newkpt: treating 4 bands with npw= 186 for ikpt= 24
P newkpt: treating 4 bands with npw= 187 for ikpt= 25
P newkpt: treating 4 bands with npw= 188 for ikpt= 26
P newkpt: treating 4 bands with npw= 184 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 192 for ikpt= 31
P newkpt: treating 4 bands with npw= 191 for ikpt= 32
P newkpt: treating 4 bands with npw= 190 for ikpt= 33
P newkpt: treating 4 bands with npw= 190 for ikpt= 34
P newkpt: treating 4 bands with npw= 191 for ikpt= 35
P newkpt: treating 4 bands with npw= 172 for ikpt= 36
P newkpt: treating 4 bands with npw= 174 for ikpt= 37
P newkpt: treating 4 bands with npw= 180 for ikpt= 38
P newkpt: treating 4 bands with npw= 186 for ikpt= 39
P newkpt: treating 4 bands with npw= 190 for ikpt= 40
P newkpt: treating 4 bands with npw= 192 for ikpt= 41
P newkpt: treating 4 bands with npw= 180 for ikpt= 42
P newkpt: treating 4 bands with npw= 178 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 185 for ikpt= 45
P newkpt: treating 4 bands with npw= 185 for ikpt= 46
P newkpt: treating 4 bands with npw= 188 for ikpt= 47
P newkpt: treating 4 bands with npw= 186 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 184 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.0679634747285 -6.751E+00 2.941E+00 2.285E+02
ETOT 2 1.2394256303093 -8.285E-01 1.753E-03 2.026E+01
ETOT 3 1.1844080328933 -5.502E-02 3.380E-05 7.700E+00
ETOT 4 1.1651443343785 -1.926E-02 2.233E-05 3.658E-01
ETOT 5 1.1642662679443 -8.781E-04 6.679E-07 7.455E-03
ETOT 6 1.1642540676243 -1.220E-05 1.172E-08 1.257E-04
ETOT 7 1.1642538949346 -1.727E-07 1.380E-10 1.422E-05
ETOT 8 1.1642538677930 -2.714E-08 2.031E-11 1.159E-06
ETOT 9 1.1642538659539 -1.839E-09 1.443E-12 1.351E-07
ETOT 10 1.1642538656857 -2.682E-10 2.101E-13 1.105E-08
ETOT 11 1.1642538656681 -1.766E-11 1.434E-14 1.367E-09
ETOT 12 1.1642538656654 -2.678E-12 2.183E-15 1.148E-10
ETOT 13 1.1642538656652 -1.874E-13 1.371E-16 1.532E-11
ETOT 14 1.1642538656652 -2.220E-14 2.383E-17 1.358E-12
At SCF step 14, etot is converged :
for the second time, diff in etot= 2.220E-14 < toldfe= 1.000E-12
-open ddk wf file :alaso_str_DS3_1WF7
-open ddk wf file :alaso_str_DS3_1WF8
-open ddk wf file :alaso_str_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.8427E-18; max= 2.3827E-17
-0.0833 -0.1667 0.0000 1 3.50911E-18 kpt; spin; max resid(k); each band:
2.02E-18 3.38E-18 1.32E-18 3.51E-18
-0.0833 -0.3333 0.0000 1 1.30377E-17 kpt; spin; max resid(k); each band:
9.88E-18 1.30E-17 7.31E-18 3.31E-18
-0.1667 -0.2500 0.0000 1 6.78875E-18 kpt; spin; max resid(k); each band:
1.37E-18 1.65E-18 1.87E-18 6.79E-18
-0.0833 -0.2500 0.0833 1 1.30135E-17 kpt; spin; max resid(k); each band:
9.57E-18 1.30E-17 1.55E-18 1.41E-18
-0.0833 0.5000 0.0000 1 1.30118E-17 kpt; spin; max resid(k); each band:
7.80E-18 1.30E-17 2.64E-18 5.33E-18
-0.1667 -0.4167 0.0000 1 1.31775E-17 kpt; spin; max resid(k); each band:
7.97E-18 1.32E-17 1.70E-18 5.30E-18
-0.0833 -0.4167 0.0833 1 1.38629E-17 kpt; spin; max resid(k); each band:
6.65E-18 1.39E-17 1.49E-18 1.02E-18
-0.2500 -0.3333 0.0000 1 4.48403E-18 kpt; spin; max resid(k); each band:
9.37E-19 1.03E-18 1.47E-18 4.48E-18
-0.1667 -0.3333 0.0833 1 1.24429E-17 kpt; spin; max resid(k); each band:
7.53E-18 1.23E-17 1.24E-17 1.22E-18
-0.0833 -0.3333 0.1667 1 1.36221E-17 kpt; spin; max resid(k); each band:
5.36E-18 1.36E-17 1.19E-17 1.15E-18
-0.0833 0.3333 0.0000 1 1.33774E-17 kpt; spin; max resid(k); each band:
8.66E-18 1.34E-17 2.22E-18 5.42E-19
-0.1667 0.4167 0.0000 1 1.47050E-17 kpt; spin; max resid(k); each band:
6.02E-18 1.47E-17 1.39E-17 5.01E-18
-0.0833 0.4167 0.0833 1 1.38652E-17 kpt; spin; max resid(k); each band:
6.65E-18 1.39E-17 1.48E-18 1.02E-18
-0.2500 0.5000 0.0000 1 1.49968E-17 kpt; spin; max resid(k); each band:
6.54E-18 1.38E-17 1.50E-17 4.17E-18
-0.1667 0.5000 0.0833 1 1.43707E-17 kpt; spin; max resid(k); each band:
5.45E-18 1.44E-17 1.27E-17 1.42E-18
-0.0833 0.5000 0.1667 1 1.43700E-17 kpt; spin; max resid(k); each band:
5.44E-18 1.44E-17 1.27E-17 1.41E-18
-0.3333 -0.4167 0.0000 1 6.63021E-18 kpt; spin; max resid(k); each band:
6.63E-18 8.84E-19 1.95E-18 3.57E-18
-0.2500 -0.4167 0.0833 1 1.37804E-17 kpt; spin; max resid(k); each band:
5.88E-18 9.02E-19 1.38E-17 1.79E-18
-0.1667 -0.4167 0.1667 1 2.15805E-17 kpt; spin; max resid(k); each band:
3.85E-18 1.37E-17 1.10E-17 2.16E-17
-0.0833 -0.4167 0.2500 1 1.22336E-17 kpt; spin; max resid(k); each band:
3.91E-18 1.01E-18 1.22E-17 1.61E-18
-0.0833 0.1667 0.0000 1 1.45139E-17 kpt; spin; max resid(k); each band:
1.20E-17 1.45E-17 1.96E-18 1.36E-18
-0.1667 0.2500 0.0000 1 1.32366E-17 kpt; spin; max resid(k); each band:
7.55E-18 1.32E-17 1.27E-17 6.42E-18
-0.0833 0.2500 0.0833 1 1.30039E-17 kpt; spin; max resid(k); each band:
9.56E-18 1.30E-17 1.54E-18 1.41E-18
-0.2500 0.3333 0.0000 1 1.52528E-17 kpt; spin; max resid(k); each band:
4.87E-18 1.53E-17 1.25E-17 4.70E-18
-0.1667 0.3333 0.0833 1 1.36211E-17 kpt; spin; max resid(k); each band:
5.36E-18 1.36E-17 1.19E-17 1.16E-18
-0.0833 0.3333 0.1667 1 1.24216E-17 kpt; spin; max resid(k); each band:
7.52E-18 1.23E-17 1.24E-17 1.22E-18
-0.3333 0.4167 0.0000 1 1.48220E-17 kpt; spin; max resid(k); each band:
4.68E-18 9.81E-19 1.48E-17 3.75E-18
-0.2500 0.4167 0.0833 1 1.22417E-17 kpt; spin; max resid(k); each band:
3.92E-18 1.01E-18 1.22E-17 1.62E-18
-0.1667 0.4167 0.1667 1 2.15714E-17 kpt; spin; max resid(k); each band:
3.85E-18 1.37E-17 1.10E-17 2.16E-17
-0.0833 0.4167 0.2500 1 1.37597E-17 kpt; spin; max resid(k); each band:
5.88E-18 9.02E-19 1.38E-17 1.79E-18
-0.4167 0.5000 0.0000 1 4.49497E-18 kpt; spin; max resid(k); each band:
4.49E-18 7.75E-19 2.27E-18 3.18E-18
-0.3333 0.5000 0.0833 1 1.59086E-17 kpt; spin; max resid(k); each band:
4.13E-18 7.86E-19 1.59E-17 2.00E-18
-0.2500 0.5000 0.1667 1 2.38273E-17 kpt; spin; max resid(k); each band:
2.82E-18 7.83E-19 1.02E-17 2.38E-17
-0.1667 0.5000 0.2500 1 2.38116E-17 kpt; spin; max resid(k); each band:
2.82E-18 7.83E-19 1.02E-17 2.38E-17
-0.0833 0.5000 0.3333 1 1.58884E-17 kpt; spin; max resid(k); each band:
4.12E-18 7.86E-19 1.59E-17 2.00E-18
-0.0833 0.0000 0.0000 1 1.00449E-17 kpt; spin; max resid(k); each band:
2.17E-18 1.00E-17 2.35E-18 2.35E-18
-0.0833 0.0833 0.0833 1 3.50470E-18 kpt; spin; max resid(k); each band:
2.01E-18 3.38E-18 1.32E-18 3.50E-18
-0.0833 0.1667 0.1667 1 6.79890E-18 kpt; spin; max resid(k); each band:
1.37E-18 1.64E-18 1.86E-18 6.80E-18
-0.0833 0.2500 0.2500 1 4.49097E-18 kpt; spin; max resid(k); each band:
9.37E-19 1.02E-18 1.47E-18 4.49E-18
-0.0833 0.3333 0.3333 1 6.61872E-18 kpt; spin; max resid(k); each band:
6.62E-18 8.83E-19 1.95E-18 3.58E-18
-0.0833 0.4167 0.4167 1 4.48167E-18 kpt; spin; max resid(k); each band:
4.48E-18 7.76E-19 2.27E-18 3.18E-18
-0.2500 0.0000 0.0000 1 1.32287E-17 kpt; spin; max resid(k); each band:
1.17E-17 1.32E-17 1.07E-18 1.07E-18
-0.1667 0.0000 0.0833 1 1.45292E-17 kpt; spin; max resid(k); each band:
1.20E-17 1.45E-17 1.97E-18 1.36E-18
-0.2500 0.0833 0.0833 1 1.30365E-17 kpt; spin; max resid(k); each band:
9.87E-18 1.30E-17 7.32E-18 3.30E-18
-0.1667 0.0833 0.1667 1 1.30074E-17 kpt; spin; max resid(k); each band:
9.56E-18 1.30E-17 1.54E-18 1.41E-18
-0.2500 0.1667 0.1667 1 1.31752E-17 kpt; spin; max resid(k); each band:
7.97E-18 1.32E-17 1.70E-18 5.31E-18
-0.1667 0.1667 0.2500 1 1.24227E-17 kpt; spin; max resid(k); each band:
7.52E-18 1.23E-17 1.24E-17 1.22E-18
-0.2500 0.2500 0.2500 1 1.49825E-17 kpt; spin; max resid(k); each band:
6.52E-18 1.38E-17 1.50E-17 4.17E-18
-0.1667 0.2500 0.3333 1 1.37664E-17 kpt; spin; max resid(k); each band:
5.87E-18 9.01E-19 1.38E-17 1.79E-18
-0.2500 0.3333 0.3333 1 1.48133E-17 kpt; spin; max resid(k); each band:
4.67E-18 9.82E-19 1.48E-17 3.76E-18
outwf : prtvol=0 or 1, do not print more k-points.
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.82848444E+00 eigvalue= 3.41866231E-01 local= -2.96816935E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.93235136E+00 Hartree= 9.74501182E-01 xc= -3.87788314E-01
kin1= -1.10591165E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.06990706E-01 enl1= -2.15914692E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.65472993E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -4.51083700E-01 fr.kin= 6.83682261E+00 fr.loc= 4.00084972E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 1.20473505E+00 fr.xc= -2.66394650E-01 Ewald= -3.23467754E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 7.28732307E-01
Resulting in :
2DEtotal= 0.1164253866E+01 Ha. Also 2DEtotal= 0.316809595942E+02 eV
(2DErelax= -7.6547299279E+00 Ha. 2DEnonrelax= 8.8189837936E+00 Ha)
( non-var. 2DEtotal : 1.1642538724E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 126 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 2 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 3 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 4 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 7 180, make ikpt,npw= 6 180
- newkpt: read input wf with ikpt,npw= 10 186, make ikpt,npw= 7 186
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 8 185
- newkpt: read input wf with ikpt,npw= 12 185, make ikpt,npw= 9 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 10 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 11 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 12 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 13 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 14 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 20 186, make ikpt,npw= 16 186
- newkpt: read input wf with ikpt,npw= 24 185, make ikpt,npw= 17 185
- newkpt: read input wf with ikpt,npw= 25 188, make ikpt,npw= 18 188
- newkpt: read input wf with ikpt,npw= 26 188, make ikpt,npw= 19 188
- newkpt: read input wf with ikpt,npw= 29 182, make ikpt,npw= 20 182
- newkpt: read input wf with ikpt,npw= 30 184, make ikpt,npw= 21 184
- newkpt: read input wf with ikpt,npw= 31 187, make ikpt,npw= 22 187
- newkpt: read input wf with ikpt,npw= 32 187, make ikpt,npw= 23 187
- newkpt: read input wf with ikpt,npw= 33 184, make ikpt,npw= 24 184
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 25 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 26 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 27 184
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 29 187
- newkpt: read input wf with ikpt,npw= 40 187, make ikpt,npw= 30 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 31 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 32 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 33 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 34 186
- newkpt: read input wf with ikpt,npw= 45 190, make ikpt,npw= 35 190
- newkpt: read input wf with ikpt,npw= 50 186, make ikpt,npw= 36 186
- newkpt: read input wf with ikpt,npw= 51 190, make ikpt,npw= 37 190
- newkpt: read input wf with ikpt,npw= 52 190, make ikpt,npw= 38 190
- newkpt: read input wf with ikpt,npw= 56 183, make ikpt,npw= 39 183
- newkpt: read input wf with ikpt,npw= 57 187, make ikpt,npw= 40 187
- newkpt: read input wf with ikpt,npw= 58 190, make ikpt,npw= 41 190
- newkpt: read input wf with ikpt,npw= 59 190, make ikpt,npw= 42 190
- newkpt: read input wf with ikpt,npw= 60 187, make ikpt,npw= 43 187
- newkpt: read input wf with ikpt,npw= 63 187, make ikpt,npw= 44 187
- newkpt: read input wf with ikpt,npw= 66 186, make ikpt,npw= 45 186
- newkpt: read input wf with ikpt,npw= 67 186, make ikpt,npw= 46 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 47 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 48 186
- newkpt: read input wf with ikpt,npw= 73 185, make ikpt,npw= 49 185
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 50 186
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 2 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 3 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 4 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 7 180, make ikpt,npw= 6 180
- newkpt: read input wf with ikpt,npw= 10 186, make ikpt,npw= 7 186
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 8 185
- newkpt: read input wf with ikpt,npw= 12 185, make ikpt,npw= 9 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 10 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 11 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 12 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 13 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 14 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 20 186, make ikpt,npw= 16 186
- newkpt: read input wf with ikpt,npw= 24 185, make ikpt,npw= 17 185
- newkpt: read input wf with ikpt,npw= 25 188, make ikpt,npw= 18 188
- newkpt: read input wf with ikpt,npw= 26 188, make ikpt,npw= 19 188
- newkpt: read input wf with ikpt,npw= 29 182, make ikpt,npw= 20 182
- newkpt: read input wf with ikpt,npw= 30 184, make ikpt,npw= 21 184
- newkpt: read input wf with ikpt,npw= 31 187, make ikpt,npw= 22 187
- newkpt: read input wf with ikpt,npw= 32 187, make ikpt,npw= 23 187
- newkpt: read input wf with ikpt,npw= 33 184, make ikpt,npw= 24 184
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 25 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 26 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 27 184
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 28 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 29 187
- newkpt: read input wf with ikpt,npw= 40 187, make ikpt,npw= 30 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 31 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 32 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 33 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 34 186
- newkpt: read input wf with ikpt,npw= 45 190, make ikpt,npw= 35 190
- newkpt: read input wf with ikpt,npw= 50 186, make ikpt,npw= 36 186
- newkpt: read input wf with ikpt,npw= 51 190, make ikpt,npw= 37 190
- newkpt: read input wf with ikpt,npw= 52 190, make ikpt,npw= 38 190
- newkpt: read input wf with ikpt,npw= 56 183, make ikpt,npw= 39 183
- newkpt: read input wf with ikpt,npw= 57 187, make ikpt,npw= 40 187
- newkpt: read input wf with ikpt,npw= 58 190, make ikpt,npw= 41 190
- newkpt: read input wf with ikpt,npw= 59 190, make ikpt,npw= 42 190
- newkpt: read input wf with ikpt,npw= 60 187, make ikpt,npw= 43 187
- newkpt: read input wf with ikpt,npw= 63 187, make ikpt,npw= 44 187
- newkpt: read input wf with ikpt,npw= 66 186, make ikpt,npw= 45 186
- newkpt: read input wf with ikpt,npw= 67 186, make ikpt,npw= 46 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 47 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 48 186
- newkpt: read input wf with ikpt,npw= 73 185, make ikpt,npw= 49 185
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 50 186
- newkpt : prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 186 for ikpt= 7
P newkpt: treating 4 bands with npw= 185 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 182 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 184 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 188 for ikpt= 14
P newkpt: treating 4 bands with npw= 187 for ikpt= 15
P newkpt: treating 4 bands with npw= 186 for ikpt= 16
P newkpt: treating 4 bands with npw= 185 for ikpt= 17
P newkpt: treating 4 bands with npw= 188 for ikpt= 18
P newkpt: treating 4 bands with npw= 188 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 184 for ikpt= 21
P newkpt: treating 4 bands with npw= 187 for ikpt= 22
P newkpt: treating 4 bands with npw= 187 for ikpt= 23
P newkpt: treating 4 bands with npw= 184 for ikpt= 24
P newkpt: treating 4 bands with npw= 187 for ikpt= 25
P newkpt: treating 4 bands with npw= 183 for ikpt= 26
P newkpt: treating 4 bands with npw= 184 for ikpt= 27
P newkpt: treating 4 bands with npw= 186 for ikpt= 28
P newkpt: treating 4 bands with npw= 187 for ikpt= 29
P newkpt: treating 4 bands with npw= 187 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 190 for ikpt= 32
P newkpt: treating 4 bands with npw= 190 for ikpt= 33
P newkpt: treating 4 bands with npw= 186 for ikpt= 34
P newkpt: treating 4 bands with npw= 190 for ikpt= 35
P newkpt: treating 4 bands with npw= 186 for ikpt= 36
P newkpt: treating 4 bands with npw= 190 for ikpt= 37
P newkpt: treating 4 bands with npw= 190 for ikpt= 38
P newkpt: treating 4 bands with npw= 183 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 190 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 187 for ikpt= 43
P newkpt: treating 4 bands with npw= 187 for ikpt= 44
P newkpt: treating 4 bands with npw= 186 for ikpt= 45
P newkpt: treating 4 bands with npw= 186 for ikpt= 46
P newkpt: treating 4 bands with npw= 178 for ikpt= 47
P newkpt: treating 4 bands with npw= 186 for ikpt= 48
P newkpt: treating 4 bands with npw= 185 for ikpt= 49
P newkpt: treating 4 bands with npw= 186 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.4227255986904 -4.143E+00 9.185E-01 1.955E+02
ETOT 2 0.81207571078944 -6.106E-01 4.418E-04 3.127E+00
ETOT 3 0.80378175907347 -8.294E-03 6.309E-06 2.337E-01
ETOT 4 0.80331336956137 -4.684E-04 3.270E-07 8.692E-03
ETOT 5 0.80329768391906 -1.569E-05 1.532E-08 8.343E-05
ETOT 6 0.80329759387607 -9.004E-08 1.002E-10 1.726E-05
ETOT 7 0.80329755929905 -3.458E-08 2.840E-11 1.113E-06
ETOT 8 0.80329755732510 -1.974E-09 3.009E-12 7.873E-09
ETOT 9 0.80329755729612 -2.898E-11 3.418E-14 2.956E-10
ETOT 10 0.80329755729542 -7.025E-13 5.498E-16 1.047E-11
ETOT 11 0.80329755729542 1.776E-15 3.324E-17 1.066E-12
At SCF step 11, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-12
-open ddk wf file :alaso_str_DS3_1WF7
-open ddk wf file :alaso_str_DS3_1WF8
-open ddk wf file :alaso_str_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.0372E-17; max= 3.3241E-17
-0.0833 -0.1667 0.0000 1 6.81848E-18 kpt; spin; max resid(k); each band:
3.51E-18 2.26E-18 6.82E-18 5.99E-18
-0.1667 -0.0833 0.0000 1 7.79119E-18 kpt; spin; max resid(k); each band:
4.39E-18 2.82E-18 6.15E-18 7.79E-18
-0.0833 -0.3333 0.0000 1 1.46259E-17 kpt; spin; max resid(k); each band:
2.30E-18 1.46E-17 5.03E-18 4.83E-18
-0.1667 -0.2500 0.0000 1 1.75197E-17 kpt; spin; max resid(k); each band:
2.74E-18 1.75E-17 3.37E-18 1.71E-17
-0.0833 -0.2500 0.0833 1 1.80174E-17 kpt; spin; max resid(k); each band:
2.15E-18 1.80E-17 1.49E-17 3.35E-18
-0.2500 -0.1667 0.0000 1 1.87558E-17 kpt; spin; max resid(k); each band:
3.30E-18 1.14E-17 3.37E-18 1.88E-17
-0.3333 -0.0833 0.0000 1 1.28809E-17 kpt; spin; max resid(k); each band:
4.05E-18 1.29E-17 3.76E-18 5.38E-18
-0.2500 -0.0833 0.0833 1 1.24044E-17 kpt; spin; max resid(k); each band:
3.32E-18 1.24E-17 2.21E-18 2.99E-18
-0.1667 -0.0833 0.1667 1 1.29455E-17 kpt; spin; max resid(k); each band:
2.80E-18 1.29E-17 2.63E-18 4.78E-18
-0.0833 0.5000 0.0000 1 1.90596E-17 kpt; spin; max resid(k); each band:
1.91E-17 1.30E-17 4.14E-18 6.98E-18
-0.1667 -0.4167 0.0000 1 1.90201E-17 kpt; spin; max resid(k); each band:
1.90E-17 1.60E-17 2.46E-18 1.30E-17
-0.0833 -0.4167 0.0833 1 1.94704E-17 kpt; spin; max resid(k); each band:
1.95E-17 1.76E-17 2.70E-18 1.33E-17
-0.2500 -0.3333 0.0000 1 1.68657E-17 kpt; spin; max resid(k); each band:
2.46E-18 1.69E-17 1.09E-17 9.73E-18
-0.1667 -0.3333 0.0833 1 2.05536E-17 kpt; spin; max resid(k); each band:
2.06E-17 1.89E-17 8.59E-18 2.40E-18
-0.0833 -0.3333 0.1667 1 2.10074E-17 kpt; spin; max resid(k); each band:
1.94E-17 2.10E-17 7.93E-18 1.05E-17
-0.3333 -0.2500 0.0000 1 1.16542E-17 kpt; spin; max resid(k); each band:
2.89E-18 1.17E-17 2.20E-18 1.06E-17
-0.4167 -0.1667 0.0000 1 1.66917E-17 kpt; spin; max resid(k); each band:
3.80E-18 1.15E-17 2.36E-18 1.67E-17
-0.3333 -0.1667 0.0833 1 1.44262E-17 kpt; spin; max resid(k); each band:
3.01E-18 1.21E-17 1.76E-18 1.44E-17
-0.2500 -0.1667 0.1667 1 1.46955E-17 kpt; spin; max resid(k); each band:
2.27E-18 1.41E-17 1.47E-17 2.62E-18
0.5000 -0.0833 0.0000 1 1.39335E-17 kpt; spin; max resid(k); each band:
3.87E-18 1.39E-17 4.79E-18 4.92E-18
-0.4167 -0.0833 0.0833 1 2.22244E-17 kpt; spin; max resid(k); each band:
3.53E-18 1.48E-17 2.07E-18 2.22E-17
-0.3333 -0.0833 0.1667 1 2.64145E-17 kpt; spin; max resid(k); each band:
2.64E-17 1.33E-17 1.44E-17 1.65E-17
-0.2500 -0.0833 0.2500 1 2.28516E-17 kpt; spin; max resid(k); each band:
2.29E-17 1.36E-17 1.28E-17 2.15E-18
-0.1667 -0.0833 0.3333 1 1.76757E-17 kpt; spin; max resid(k); each band:
1.77E-17 1.33E-17 1.36E-17 4.48E-18
-0.0833 0.3333 0.0000 1 1.22080E-17 kpt; spin; max resid(k); each band:
2.63E-18 1.22E-17 3.55E-18 7.75E-18
-0.1667 0.4167 0.0000 1 2.04846E-17 kpt; spin; max resid(k); each band:
2.05E-17 1.21E-17 1.53E-17 1.50E-17
-0.0833 0.4167 0.0833 1 1.54393E-17 kpt; spin; max resid(k); each band:
3.39E-18 1.15E-17 2.63E-18 1.54E-17
-0.2500 0.5000 0.0000 1 2.03472E-17 kpt; spin; max resid(k); each band:
2.03E-17 1.61E-17 9.38E-18 8.45E-18
-0.1667 0.5000 0.0833 1 2.11352E-17 kpt; spin; max resid(k); each band:
2.11E-17 1.55E-17 1.17E-17 1.15E-17
-0.0833 0.5000 0.1667 1 1.53954E-17 kpt; spin; max resid(k); each band:
3.63E-18 1.54E-17 1.35E-17 7.35E-18
-0.3333 -0.4167 0.0000 1 1.64342E-17 kpt; spin; max resid(k); each band:
2.47E-18 1.64E-17 8.90E-18 7.45E-18
-0.2500 -0.4167 0.0833 1 1.92447E-17 kpt; spin; max resid(k); each band:
1.92E-17 1.79E-17 6.83E-18 1.09E-17
-0.1667 -0.4167 0.1667 1 1.91589E-17 kpt; spin; max resid(k); each band:
1.92E-17 1.89E-17 6.98E-18 9.59E-18
-0.0833 -0.4167 0.2500 1 2.03168E-17 kpt; spin; max resid(k); each band:
3.25E-18 2.03E-17 7.28E-18 5.73E-18
-0.4167 -0.3333 0.0000 1 1.40394E-17 kpt; spin; max resid(k); each band:
2.98E-18 1.32E-17 1.40E-17 7.86E-18
0.5000 -0.2500 0.0000 1 1.44589E-17 kpt; spin; max resid(k); each band:
3.97E-18 1.30E-17 1.45E-17 1.02E-17
-0.4167 -0.2500 0.0833 1 1.49395E-17 kpt; spin; max resid(k); each band:
2.98E-18 1.41E-17 1.49E-17 9.18E-18
-0.3333 -0.2500 0.1667 1 2.24749E-17 kpt; spin; max resid(k); each band:
2.25E-17 1.49E-17 1.08E-17 1.16E-17
0.4167 -0.1667 0.0000 1 2.06743E-17 kpt; spin; max resid(k); each band:
4.22E-18 1.51E-17 1.58E-17 2.07E-17
0.5000 -0.1667 0.0833 1 1.58184E-17 kpt; spin; max resid(k); each band:
3.37E-18 1.43E-18 1.58E-17 1.19E-17
-0.4167 -0.1667 0.1667 1 2.24655E-17 kpt; spin; max resid(k); each band:
2.25E-17 1.56E-17 1.25E-17 9.49E-18
-0.3333 -0.1667 0.2500 1 1.69862E-17 kpt; spin; max resid(k); each band:
1.70E-17 1.55E-17 9.25E-18 1.17E-17
-0.2500 -0.1667 0.3333 1 1.63084E-17 kpt; spin; max resid(k); each band:
1.63E-17 1.42E-17 9.62E-18 1.40E-17
0.3333 -0.0833 0.0000 1 1.59655E-17 kpt; spin; max resid(k); each band:
4.10E-18 1.60E-17 3.02E-18 5.62E-18
-0.4167 -0.0833 0.2500 1 2.40958E-17 kpt; spin; max resid(k); each band:
2.41E-17 1.60E-17 1.05E-17 1.07E-17
-0.3333 -0.0833 0.3333 1 2.04011E-17 kpt; spin; max resid(k); each band:
2.04E-17 1.62E-17 8.32E-18 1.11E-17
-0.0833 0.1667 0.0000 1 1.45184E-17 kpt; spin; max resid(k); each band:
3.88E-18 1.45E-17 4.05E-18 9.10E-18
-0.1667 0.2500 0.0000 1 1.19893E-17 kpt; spin; max resid(k); each band:
3.34E-18 1.20E-17 1.90E-18 2.62E-18
-0.0833 0.2500 0.0833 1 1.38679E-17 kpt; spin; max resid(k); each band:
3.79E-18 1.39E-17 2.77E-18 3.13E-18
-0.2500 0.3333 0.0000 1 1.28786E-17 kpt; spin; max resid(k); each band:
4.02E-18 1.29E-17 1.09E-17 1.15E-17
outwf : prtvol=0 or 1, do not print more k-points.
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.37693498E+00 eigvalue= 2.15410025E-01 local= -2.00176977E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.00571411E+00 Hartree= 2.81034286E+00 xc= -4.17656640E-01
kin1= -5.20772305E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.41453724E-01 enl1= 1.25934701E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.76278728E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 9.14278774E-02 fr.kin= 3.02006744E+00 fr.loc= -7.62431853E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 1.52000843E-01 fr.xc= 3.82868235E-02 Ewald= 3.02673371E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.8032975573E+00 Ha. Also 2DEtotal= 0.218588386995E+02 eV
(2DErelax= -4.7627872813E+00 Ha. 2DEnonrelax= 5.5660848386E+00 Ha)
( non-var. 2DEtotal : 8.0329757076E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 126 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 2 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 3 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 4 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 7 180, make ikpt,npw= 6 180
- newkpt: read input wf with ikpt,npw= 9 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 10 186, make ikpt,npw= 8 186
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 9 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 10 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 11 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 12 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 13 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 14 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 20 186, make ikpt,npw= 16 186
- newkpt: read input wf with ikpt,npw= 22 188, make ikpt,npw= 17 188
- newkpt: read input wf with ikpt,npw= 23 187, make ikpt,npw= 18 187
- newkpt: read input wf with ikpt,npw= 24 185, make ikpt,npw= 19 185
- newkpt: read input wf with ikpt,npw= 25 188, make ikpt,npw= 20 188
- newkpt: read input wf with ikpt,npw= 28 184, make ikpt,npw= 21 184
- newkpt: read input wf with ikpt,npw= 29 182, make ikpt,npw= 22 182
- newkpt: read input wf with ikpt,npw= 30 184, make ikpt,npw= 23 184
- newkpt: read input wf with ikpt,npw= 31 187, make ikpt,npw= 24 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 25 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 26 183
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 27 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 28 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 29 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 30 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 31 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 32 186
- newkpt: read input wf with ikpt,npw= 45 190, make ikpt,npw= 33 190
- newkpt: read input wf with ikpt,npw= 47 190, make ikpt,npw= 34 190
- newkpt: read input wf with ikpt,npw= 48 190, make ikpt,npw= 35 190
- newkpt: read input wf with ikpt,npw= 49 186, make ikpt,npw= 36 186
- newkpt: read input wf with ikpt,npw= 50 186, make ikpt,npw= 37 186
- newkpt: read input wf with ikpt,npw= 51 190, make ikpt,npw= 38 190
- newkpt: read input wf with ikpt,npw= 54 187, make ikpt,npw= 39 187
- newkpt: read input wf with ikpt,npw= 56 183, make ikpt,npw= 40 183
- newkpt: read input wf with ikpt,npw= 57 187, make ikpt,npw= 41 187
- newkpt: read input wf with ikpt,npw= 58 190, make ikpt,npw= 42 190
- newkpt: read input wf with ikpt,npw= 63 187, make ikpt,npw= 43 187
- newkpt: read input wf with ikpt,npw= 64 184, make ikpt,npw= 44 184
- newkpt: read input wf with ikpt,npw= 65 187, make ikpt,npw= 45 187
- newkpt: read input wf with ikpt,npw= 66 186, make ikpt,npw= 46 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 47 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 48 186
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 49 186
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 50 184
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 2 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 3 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 4 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 7 180, make ikpt,npw= 6 180
- newkpt: read input wf with ikpt,npw= 9 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 10 186, make ikpt,npw= 8 186
- newkpt: read input wf with ikpt,npw= 11 185, make ikpt,npw= 9 185
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 10 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 11 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 12 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 13 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 14 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 15 187
- newkpt: read input wf with ikpt,npw= 20 186, make ikpt,npw= 16 186
- newkpt: read input wf with ikpt,npw= 22 188, make ikpt,npw= 17 188
- newkpt: read input wf with ikpt,npw= 23 187, make ikpt,npw= 18 187
- newkpt: read input wf with ikpt,npw= 24 185, make ikpt,npw= 19 185
- newkpt: read input wf with ikpt,npw= 25 188, make ikpt,npw= 20 188
- newkpt: read input wf with ikpt,npw= 28 184, make ikpt,npw= 21 184
- newkpt: read input wf with ikpt,npw= 29 182, make ikpt,npw= 22 182
- newkpt: read input wf with ikpt,npw= 30 184, make ikpt,npw= 23 184
- newkpt: read input wf with ikpt,npw= 31 187, make ikpt,npw= 24 187
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 25 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 26 183
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 27 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 28 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 29 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 30 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 31 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 32 186
- newkpt: read input wf with ikpt,npw= 45 190, make ikpt,npw= 33 190
- newkpt: read input wf with ikpt,npw= 47 190, make ikpt,npw= 34 190
- newkpt: read input wf with ikpt,npw= 48 190, make ikpt,npw= 35 190
- newkpt: read input wf with ikpt,npw= 49 186, make ikpt,npw= 36 186
- newkpt: read input wf with ikpt,npw= 50 186, make ikpt,npw= 37 186
- newkpt: read input wf with ikpt,npw= 51 190, make ikpt,npw= 38 190
- newkpt: read input wf with ikpt,npw= 54 187, make ikpt,npw= 39 187
- newkpt: read input wf with ikpt,npw= 56 183, make ikpt,npw= 40 183
- newkpt: read input wf with ikpt,npw= 57 187, make ikpt,npw= 41 187
- newkpt: read input wf with ikpt,npw= 58 190, make ikpt,npw= 42 190
- newkpt: read input wf with ikpt,npw= 63 187, make ikpt,npw= 43 187
- newkpt: read input wf with ikpt,npw= 64 184, make ikpt,npw= 44 184
- newkpt: read input wf with ikpt,npw= 65 187, make ikpt,npw= 45 187
- newkpt: read input wf with ikpt,npw= 66 186, make ikpt,npw= 46 186
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 47 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 48 186
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 49 186
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 50 184
- newkpt : prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 185 for ikpt= 9
P newkpt: treating 4 bands with npw= 182 for ikpt= 10
P newkpt: treating 4 bands with npw= 185 for ikpt= 11
P newkpt: treating 4 bands with npw= 184 for ikpt= 12
P newkpt: treating 4 bands with npw= 186 for ikpt= 13
P newkpt: treating 4 bands with npw= 188 for ikpt= 14
P newkpt: treating 4 bands with npw= 187 for ikpt= 15
P newkpt: treating 4 bands with npw= 186 for ikpt= 16
P newkpt: treating 4 bands with npw= 188 for ikpt= 17
P newkpt: treating 4 bands with npw= 187 for ikpt= 18
P newkpt: treating 4 bands with npw= 185 for ikpt= 19
P newkpt: treating 4 bands with npw= 188 for ikpt= 20
P newkpt: treating 4 bands with npw= 184 for ikpt= 21
P newkpt: treating 4 bands with npw= 182 for ikpt= 22
P newkpt: treating 4 bands with npw= 184 for ikpt= 23
P newkpt: treating 4 bands with npw= 187 for ikpt= 24
P newkpt: treating 4 bands with npw= 187 for ikpt= 25
P newkpt: treating 4 bands with npw= 183 for ikpt= 26
P newkpt: treating 4 bands with npw= 186 for ikpt= 27
P newkpt: treating 4 bands with npw= 187 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 190 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 186 for ikpt= 32
P newkpt: treating 4 bands with npw= 190 for ikpt= 33
P newkpt: treating 4 bands with npw= 190 for ikpt= 34
P newkpt: treating 4 bands with npw= 190 for ikpt= 35
P newkpt: treating 4 bands with npw= 186 for ikpt= 36
P newkpt: treating 4 bands with npw= 186 for ikpt= 37
P newkpt: treating 4 bands with npw= 190 for ikpt= 38
P newkpt: treating 4 bands with npw= 187 for ikpt= 39
P newkpt: treating 4 bands with npw= 183 for ikpt= 40
P newkpt: treating 4 bands with npw= 187 for ikpt= 41
P newkpt: treating 4 bands with npw= 190 for ikpt= 42
P newkpt: treating 4 bands with npw= 187 for ikpt= 43
P newkpt: treating 4 bands with npw= 184 for ikpt= 44
P newkpt: treating 4 bands with npw= 187 for ikpt= 45
P newkpt: treating 4 bands with npw= 186 for ikpt= 46
P newkpt: treating 4 bands with npw= 178 for ikpt= 47
P newkpt: treating 4 bands with npw= 186 for ikpt= 48
P newkpt: treating 4 bands with npw= 186 for ikpt= 49
P newkpt: treating 4 bands with npw= 184 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.4227618693753 -4.143E+00 9.185E-01 1.955E+02
ETOT 2 0.81182866541714 -6.109E-01 4.608E-04 2.701E+00
ETOT 3 0.80376460729420 -8.064E-03 7.137E-06 2.009E-01
ETOT 4 0.80331280300709 -4.518E-04 2.843E-07 7.996E-03
ETOT 5 0.80329773707841 -1.507E-05 1.347E-08 1.100E-04
ETOT 6 0.80329762652334 -1.106E-07 8.353E-11 2.799E-05
ETOT 7 0.80329756108434 -6.544E-08 5.451E-11 2.096E-06
ETOT 8 0.80329755698770 -4.097E-09 5.498E-12 2.250E-08
ETOT 9 0.80329755690308 -8.462E-11 8.298E-14 2.014E-10
ETOT 10 0.80329755690258 -5.036E-13 4.867E-16 5.089E-12
ETOT 11 0.80329755690255 -3.109E-14 2.096E-18 5.286E-12
At SCF step 11, etot is converged :
for the second time, diff in etot= 3.109E-14 < toldfe= 1.000E-12
-open ddk wf file :alaso_str_DS3_1WF7
-open ddk wf file :alaso_str_DS3_1WF8
-open ddk wf file :alaso_str_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 9.7741E-20; max= 2.0957E-18
-0.0833 -0.1667 0.0000 1 7.91785E-20 kpt; spin; max resid(k); each band:
6.77E-21 7.47E-20 7.92E-20 7.58E-20
-0.1667 -0.0833 0.0000 1 1.00988E-19 kpt; spin; max resid(k); each band:
5.30E-21 2.49E-20 8.30E-20 1.01E-19
-0.0833 -0.3333 0.0000 1 1.43619E-19 kpt; spin; max resid(k); each band:
5.08E-20 1.44E-19 2.99E-20 3.47E-20
-0.1667 -0.2500 0.0000 1 1.63462E-19 kpt; spin; max resid(k); each band:
5.91E-20 1.63E-19 1.12E-20 1.49E-19
-0.0833 -0.2500 0.0833 1 1.27356E-19 kpt; spin; max resid(k); each band:
4.71E-20 1.27E-19 5.82E-20 2.02E-20
-0.2500 -0.1667 0.0000 1 5.52807E-20 kpt; spin; max resid(k); each band:
5.53E-20 1.26E-20 1.72E-20 2.03E-20
-0.0833 -0.1667 0.1667 1 7.69929E-20 kpt; spin; max resid(k); each band:
4.92E-20 1.11E-20 7.70E-20 2.58E-20
-0.3333 -0.0833 0.0000 1 1.32686E-19 kpt; spin; max resid(k); each band:
1.33E-19 1.29E-20 2.56E-20 3.89E-20
-0.2500 -0.0833 0.0833 1 8.46288E-20 kpt; spin; max resid(k); each band:
5.47E-20 8.46E-20 3.98E-20 1.23E-20
-0.0833 0.5000 0.0000 1 1.27697E-19 kpt; spin; max resid(k); each band:
5.47E-20 1.28E-19 1.95E-20 4.52E-20
-0.1667 -0.4167 0.0000 1 1.79562E-19 kpt; spin; max resid(k); each band:
1.80E-19 1.10E-19 2.94E-20 1.03E-19
-0.0833 -0.4167 0.0833 1 1.92249E-19 kpt; spin; max resid(k); each band:
5.00E-20 1.39E-19 2.41E-20 1.92E-19
-0.2500 -0.3333 0.0000 1 1.02085E-19 kpt; spin; max resid(k); each band:
5.83E-21 1.02E-19 1.36E-20 2.15E-20
-0.1667 -0.3333 0.0833 1 9.49833E-20 kpt; spin; max resid(k); each band:
4.44E-20 9.50E-20 6.45E-20 8.18E-20
-0.0833 -0.3333 0.1667 1 1.61578E-19 kpt; spin; max resid(k); each band:
4.97E-20 1.00E-19 1.62E-19 5.57E-20
-0.3333 -0.2500 0.0000 1 1.05912E-19 kpt; spin; max resid(k); each band:
4.36E-21 6.63E-20 1.06E-19 2.43E-20
-0.1667 -0.2500 0.1667 1 9.19646E-20 kpt; spin; max resid(k); each band:
5.39E-20 9.20E-20 6.70E-20 7.21E-20
-0.0833 -0.2500 0.2500 1 2.14601E-19 kpt; spin; max resid(k); each band:
4.88E-20 9.26E-20 2.15E-19 5.51E-20
-0.4167 -0.1667 0.0000 1 9.99511E-20 kpt; spin; max resid(k); each band:
6.10E-20 1.00E-19 5.38E-20 1.76E-20
-0.3333 -0.1667 0.0833 1 2.18536E-19 kpt; spin; max resid(k); each band:
6.36E-20 4.00E-20 2.19E-19 1.12E-19
-0.0833 -0.1667 0.3333 1 1.46881E-19 kpt; spin; max resid(k); each band:
1.34E-19 1.14E-19 5.39E-20 1.47E-19
0.5000 -0.0833 0.0000 1 2.45413E-19 kpt; spin; max resid(k); each band:
1.07E-19 1.16E-20 2.45E-19 3.34E-20
-0.4167 -0.0833 0.0833 1 1.35923E-19 kpt; spin; max resid(k); each band:
1.36E-19 9.25E-20 4.72E-20 1.10E-19
-0.3333 -0.0833 0.1667 1 1.92461E-19 kpt; spin; max resid(k); each band:
6.26E-20 4.86E-20 1.92E-19 7.22E-20
-0.0833 0.3333 0.0000 1 1.58138E-19 kpt; spin; max resid(k); each band:
5.38E-20 1.58E-19 7.45E-20 9.18E-20
-0.1667 0.4167 0.0000 1 1.28147E-19 kpt; spin; max resid(k); each band:
4.97E-20 1.28E-19 1.58E-20 1.21E-19
-0.2500 0.5000 0.0000 1 1.91700E-19 kpt; spin; max resid(k); each band:
1.92E-19 9.48E-20 8.12E-20 7.88E-20
-0.1667 0.5000 0.0833 1 1.15320E-19 kpt; spin; max resid(k); each band:
5.12E-20 1.15E-19 7.39E-20 5.63E-20
-0.3333 -0.4167 0.0000 1 8.13293E-20 kpt; spin; max resid(k); each band:
7.19E-20 8.13E-20 7.42E-20 2.48E-20
-0.2500 -0.4167 0.0833 1 7.48842E-20 kpt; spin; max resid(k); each band:
5.67E-20 7.49E-20 5.51E-20 5.14E-20
-0.1667 -0.4167 0.1667 1 2.48582E-19 kpt; spin; max resid(k); each band:
4.67E-20 7.56E-20 9.45E-20 2.49E-19
-0.0833 -0.4167 0.2500 1 8.50558E-20 kpt; spin; max resid(k); each band:
4.90E-20 7.78E-20 8.51E-20 5.06E-20
-0.4167 -0.3333 0.0000 1 7.94403E-20 kpt; spin; max resid(k); each band:
7.94E-20 4.96E-20 7.94E-20 2.54E-20
-0.2500 -0.3333 0.1667 1 6.75602E-20 kpt; spin; max resid(k); each band:
6.01E-20 6.76E-20 5.44E-20 5.58E-20
-0.1667 -0.3333 0.2500 1 1.51204E-19 kpt; spin; max resid(k); each band:
4.27E-20 7.36E-20 1.47E-19 1.51E-19
-0.0833 -0.3333 0.3333 1 1.26396E-19 kpt; spin; max resid(k); each band:
4.84E-20 8.56E-20 1.26E-19 5.12E-20
0.5000 -0.2500 0.0000 1 2.40223E-19 kpt; spin; max resid(k); each band:
1.72E-19 8.65E-20 2.40E-19 1.89E-20
-0.4167 -0.2500 0.0833 1 1.18916E-19 kpt; spin; max resid(k); each band:
7.18E-20 3.56E-20 1.19E-19 6.74E-20
-0.1667 -0.2500 0.3333 1 2.36043E-19 kpt; spin; max resid(k); each band:
1.56E-19 1.08E-19 2.36E-19 5.73E-20
0.4167 -0.1667 0.0000 1 3.59718E-19 kpt; spin; max resid(k); each band:
1.55E-19 1.32E-20 3.60E-19 2.06E-20
0.5000 -0.1667 0.0833 1 1.55538E-19 kpt; spin; max resid(k); each band:
1.56E-19 9.89E-20 1.24E-19 5.80E-20
-0.4167 -0.1667 0.1667 1 2.38631E-19 kpt; spin; max resid(k); each band:
1.48E-19 3.60E-20 1.01E-19 2.39E-19
0.3333 -0.0833 0.0000 1 1.25428E-19 kpt; spin; max resid(k); each band:
1.25E-19 1.07E-20 1.05E-19 6.55E-20
0.4167 -0.0833 0.0833 1 1.41251E-19 kpt; spin; max resid(k); each band:
1.41E-19 1.17E-20 6.35E-20 1.37E-19
0.5000 -0.0833 0.1667 1 1.86746E-19 kpt; spin; max resid(k); each band:
1.63E-19 7.27E-21 1.87E-19 3.27E-20
-0.4167 -0.0833 0.2500 1 1.01683E-19 kpt; spin; max resid(k); each band:
4.41E-20 4.33E-20 1.02E-19 2.46E-20
-0.0833 0.1667 0.0000 1 1.62672E-19 kpt; spin; max resid(k); each band:
5.13E-20 3.03E-20 1.07E-20 1.63E-19
-0.1667 0.2500 0.0000 1 2.80358E-19 kpt; spin; max resid(k); each band:
4.74E-20 1.22E-19 2.80E-19 2.14E-20
-0.2500 0.3333 0.0000 1 1.10302E-19 kpt; spin; max resid(k); each band:
4.57E-20 1.10E-19 8.37E-20 1.90E-20
-0.3333 0.4167 0.0000 1 1.69387E-19 kpt; spin; max resid(k); each band:
1.69E-19 7.42E-20 9.01E-20 1.83E-20
outwf : prtvol=0 or 1, do not print more k-points.
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.37693494E+00 eigvalue= 2.15410024E-01 local= -2.00176978E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.00571409E+00 Hartree= 2.81034283E+00 xc= -4.17656638E-01
kin1= -5.20772301E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.41453734E-01 enl1= 1.25934708E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.76278728E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 9.14278774E-02 fr.kin= 3.02006744E+00 fr.loc= -7.62431853E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 1.52000843E-01 fr.xc= 3.82868235E-02 Ewald= 3.02673371E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.8032975569E+00 Ha. Also 2DEtotal= 0.218588386888E+02 eV
(2DErelax= -4.7627872822E+00 Ha. 2DEnonrelax= 5.5660848391E+00 Ha)
( non-var. 2DEtotal : 8.0329759573E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 126 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 3 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 3 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 4 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 8 180, make ikpt,npw= 6 180
- newkpt: read input wf with ikpt,npw= 9 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 8 186
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 9 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 10 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 11 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 12 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 13 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 14 187
- newkpt: read input wf with ikpt,npw= 21 186, make ikpt,npw= 15 186
- newkpt: read input wf with ikpt,npw= 22 188, make ikpt,npw= 16 188
- newkpt: read input wf with ikpt,npw= 23 187, make ikpt,npw= 17 187
- newkpt: read input wf with ikpt,npw= 27 185, make ikpt,npw= 18 185
- newkpt: read input wf with ikpt,npw= 28 184, make ikpt,npw= 19 184
- newkpt: read input wf with ikpt,npw= 34 182, make ikpt,npw= 20 182
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 21 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 22 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 23 184
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 24 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 25 187
- newkpt: read input wf with ikpt,npw= 40 187, make ikpt,npw= 26 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 27 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 28 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 29 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 30 186
- newkpt: read input wf with ikpt,npw= 46 190, make ikpt,npw= 31 190
- newkpt: read input wf with ikpt,npw= 47 190, make ikpt,npw= 32 190
- newkpt: read input wf with ikpt,npw= 48 190, make ikpt,npw= 33 190
- newkpt: read input wf with ikpt,npw= 49 186, make ikpt,npw= 34 186
- newkpt: read input wf with ikpt,npw= 53 186, make ikpt,npw= 35 186
- newkpt: read input wf with ikpt,npw= 54 187, make ikpt,npw= 36 187
- newkpt: read input wf with ikpt,npw= 55 187, make ikpt,npw= 37 187
- newkpt: read input wf with ikpt,npw= 61 183, make ikpt,npw= 38 183
- newkpt: read input wf with ikpt,npw= 62 184, make ikpt,npw= 39 184
- newkpt: read input wf with ikpt,npw= 70 187, make ikpt,npw= 40 187
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 41 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 42 186
- newkpt: read input wf with ikpt,npw= 73 185, make ikpt,npw= 43 185
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 44 186
- newkpt: read input wf with ikpt,npw= 75 187, make ikpt,npw= 45 187
- newkpt: read input wf with ikpt,npw= 76 188, make ikpt,npw= 46 188
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 47 184
- newkpt: read input wf with ikpt,npw= 78 186, make ikpt,npw= 48 186
- newkpt: read input wf with ikpt,npw= 79 190, make ikpt,npw= 49 190
- newkpt: read input wf with ikpt,npw= 80 190, make ikpt,npw= 50 190
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file alaso_str_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 174, make ikpt,npw= 1 174
- newkpt: read input wf with ikpt,npw= 3 174, make ikpt,npw= 2 174
- newkpt: read input wf with ikpt,npw= 4 186, make ikpt,npw= 3 186
- newkpt: read input wf with ikpt,npw= 5 180, make ikpt,npw= 4 180
- newkpt: read input wf with ikpt,npw= 6 185, make ikpt,npw= 5 185
- newkpt: read input wf with ikpt,npw= 8 180, make ikpt,npw= 6 180
- newkpt: read input wf with ikpt,npw= 9 185, make ikpt,npw= 7 185
- newkpt: read input wf with ikpt,npw= 13 186, make ikpt,npw= 8 186
- newkpt: read input wf with ikpt,npw= 14 182, make ikpt,npw= 9 182
- newkpt: read input wf with ikpt,npw= 15 185, make ikpt,npw= 10 185
- newkpt: read input wf with ikpt,npw= 16 184, make ikpt,npw= 11 184
- newkpt: read input wf with ikpt,npw= 17 186, make ikpt,npw= 12 186
- newkpt: read input wf with ikpt,npw= 18 188, make ikpt,npw= 13 188
- newkpt: read input wf with ikpt,npw= 19 187, make ikpt,npw= 14 187
- newkpt: read input wf with ikpt,npw= 21 186, make ikpt,npw= 15 186
- newkpt: read input wf with ikpt,npw= 22 188, make ikpt,npw= 16 188
- newkpt: read input wf with ikpt,npw= 23 187, make ikpt,npw= 17 187
- newkpt: read input wf with ikpt,npw= 27 185, make ikpt,npw= 18 185
- newkpt: read input wf with ikpt,npw= 28 184, make ikpt,npw= 19 184
- newkpt: read input wf with ikpt,npw= 34 182, make ikpt,npw= 20 182
- newkpt: read input wf with ikpt,npw= 35 187, make ikpt,npw= 21 187
- newkpt: read input wf with ikpt,npw= 36 183, make ikpt,npw= 22 183
- newkpt: read input wf with ikpt,npw= 37 184, make ikpt,npw= 23 184
- newkpt: read input wf with ikpt,npw= 38 186, make ikpt,npw= 24 186
- newkpt: read input wf with ikpt,npw= 39 187, make ikpt,npw= 25 187
- newkpt: read input wf with ikpt,npw= 40 187, make ikpt,npw= 26 187
- newkpt: read input wf with ikpt,npw= 41 190, make ikpt,npw= 27 190
- newkpt: read input wf with ikpt,npw= 42 190, make ikpt,npw= 28 190
- newkpt: read input wf with ikpt,npw= 43 190, make ikpt,npw= 29 190
- newkpt: read input wf with ikpt,npw= 44 186, make ikpt,npw= 30 186
- newkpt: read input wf with ikpt,npw= 46 190, make ikpt,npw= 31 190
- newkpt: read input wf with ikpt,npw= 47 190, make ikpt,npw= 32 190
- newkpt: read input wf with ikpt,npw= 48 190, make ikpt,npw= 33 190
- newkpt: read input wf with ikpt,npw= 49 186, make ikpt,npw= 34 186
- newkpt: read input wf with ikpt,npw= 53 186, make ikpt,npw= 35 186
- newkpt: read input wf with ikpt,npw= 54 187, make ikpt,npw= 36 187
- newkpt: read input wf with ikpt,npw= 55 187, make ikpt,npw= 37 187
- newkpt: read input wf with ikpt,npw= 61 183, make ikpt,npw= 38 183
- newkpt: read input wf with ikpt,npw= 62 184, make ikpt,npw= 39 184
- newkpt: read input wf with ikpt,npw= 70 187, make ikpt,npw= 40 187
- newkpt: read input wf with ikpt,npw= 71 178, make ikpt,npw= 41 178
- newkpt: read input wf with ikpt,npw= 72 186, make ikpt,npw= 42 186
- newkpt: read input wf with ikpt,npw= 73 185, make ikpt,npw= 43 185
- newkpt: read input wf with ikpt,npw= 74 186, make ikpt,npw= 44 186
- newkpt: read input wf with ikpt,npw= 75 187, make ikpt,npw= 45 187
- newkpt: read input wf with ikpt,npw= 76 188, make ikpt,npw= 46 188
- newkpt: read input wf with ikpt,npw= 77 184, make ikpt,npw= 47 184
- newkpt: read input wf with ikpt,npw= 78 186, make ikpt,npw= 48 186
- newkpt: read input wf with ikpt,npw= 79 190, make ikpt,npw= 49 190
- newkpt: read input wf with ikpt,npw= 80 190, make ikpt,npw= 50 190
- newkpt : prtvol=0 or 1, do not print more k-points.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 174 for ikpt= 1
P newkpt: treating 4 bands with npw= 174 for ikpt= 2
P newkpt: treating 4 bands with npw= 186 for ikpt= 3
P newkpt: treating 4 bands with npw= 180 for ikpt= 4
P newkpt: treating 4 bands with npw= 185 for ikpt= 5
P newkpt: treating 4 bands with npw= 180 for ikpt= 6
P newkpt: treating 4 bands with npw= 185 for ikpt= 7
P newkpt: treating 4 bands with npw= 186 for ikpt= 8
P newkpt: treating 4 bands with npw= 182 for ikpt= 9
P newkpt: treating 4 bands with npw= 185 for ikpt= 10
P newkpt: treating 4 bands with npw= 184 for ikpt= 11
P newkpt: treating 4 bands with npw= 186 for ikpt= 12
P newkpt: treating 4 bands with npw= 188 for ikpt= 13
P newkpt: treating 4 bands with npw= 187 for ikpt= 14
P newkpt: treating 4 bands with npw= 186 for ikpt= 15
P newkpt: treating 4 bands with npw= 188 for ikpt= 16
P newkpt: treating 4 bands with npw= 187 for ikpt= 17
P newkpt: treating 4 bands with npw= 185 for ikpt= 18
P newkpt: treating 4 bands with npw= 184 for ikpt= 19
P newkpt: treating 4 bands with npw= 182 for ikpt= 20
P newkpt: treating 4 bands with npw= 187 for ikpt= 21
P newkpt: treating 4 bands with npw= 183 for ikpt= 22
P newkpt: treating 4 bands with npw= 184 for ikpt= 23
P newkpt: treating 4 bands with npw= 186 for ikpt= 24
P newkpt: treating 4 bands with npw= 187 for ikpt= 25
P newkpt: treating 4 bands with npw= 187 for ikpt= 26
P newkpt: treating 4 bands with npw= 190 for ikpt= 27
P newkpt: treating 4 bands with npw= 190 for ikpt= 28
P newkpt: treating 4 bands with npw= 190 for ikpt= 29
P newkpt: treating 4 bands with npw= 186 for ikpt= 30
P newkpt: treating 4 bands with npw= 190 for ikpt= 31
P newkpt: treating 4 bands with npw= 190 for ikpt= 32
P newkpt: treating 4 bands with npw= 190 for ikpt= 33
P newkpt: treating 4 bands with npw= 186 for ikpt= 34
P newkpt: treating 4 bands with npw= 186 for ikpt= 35
P newkpt: treating 4 bands with npw= 187 for ikpt= 36
P newkpt: treating 4 bands with npw= 187 for ikpt= 37
P newkpt: treating 4 bands with npw= 183 for ikpt= 38
P newkpt: treating 4 bands with npw= 184 for ikpt= 39
P newkpt: treating 4 bands with npw= 187 for ikpt= 40
P newkpt: treating 4 bands with npw= 178 for ikpt= 41
P newkpt: treating 4 bands with npw= 186 for ikpt= 42
P newkpt: treating 4 bands with npw= 185 for ikpt= 43
P newkpt: treating 4 bands with npw= 186 for ikpt= 44
P newkpt: treating 4 bands with npw= 187 for ikpt= 45
P newkpt: treating 4 bands with npw= 188 for ikpt= 46
P newkpt: treating 4 bands with npw= 184 for ikpt= 47
P newkpt: treating 4 bands with npw= 186 for ikpt= 48
P newkpt: treating 4 bands with npw= 190 for ikpt= 49
P newkpt: treating 4 bands with npw= 190 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.4226286559341 -4.143E+00 9.185E-01 1.954E+02
ETOT 2 0.81237704127463 -6.103E-01 4.763E-04 2.584E+00
ETOT 3 0.80382111760205 -8.556E-03 8.406E-06 1.961E-01
ETOT 4 0.80331241751269 -5.087E-04 3.663E-07 7.459E-03
ETOT 5 0.80329781125805 -1.461E-05 1.196E-08 1.468E-04
ETOT 6 0.80329763857868 -1.727E-07 1.243E-10 2.758E-05
ETOT 7 0.80329756054155 -7.804E-08 7.214E-11 1.922E-06
ETOT 8 0.80329755618404 -4.358E-09 5.226E-12 2.520E-08
ETOT 9 0.80329755608833 -9.571E-11 9.702E-14 3.187E-10
ETOT 10 0.80329755608772 -6.040E-13 7.869E-16 1.167E-10
ETOT 11 0.80329755608746 -2.576E-13 5.326E-16 6.867E-12
At SCF step 11, etot is converged :
for the second time, diff in etot= 2.576E-13 < toldfe= 1.000E-12
-open ddk wf file :alaso_str_DS3_1WF7
-open ddk wf file :alaso_str_DS3_1WF8
-open ddk wf file :alaso_str_DS3_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.2624E-16; max= 5.3260E-16
-0.0833 -0.1667 0.0000 1 7.70329E-17 kpt; spin; max resid(k); each band:
3.12E-17 6.38E-17 5.70E-17 7.70E-17
-0.0833 -0.0833 0.0833 1 8.21852E-17 kpt; spin; max resid(k); each band:
3.11E-17 6.59E-17 1.04E-17 8.22E-17
-0.0833 -0.3333 0.0000 1 2.13171E-16 kpt; spin; max resid(k); each band:
2.75E-17 2.13E-16 4.01E-17 1.20E-16
-0.1667 -0.2500 0.0000 1 5.32604E-16 kpt; spin; max resid(k); each band:
3.01E-17 5.33E-16 2.22E-17 3.47E-17
-0.0833 -0.2500 0.0833 1 3.19791E-16 kpt; spin; max resid(k); each band:
2.76E-17 3.20E-16 1.30E-17 4.73E-17
-0.1667 -0.1667 0.0833 1 5.20078E-16 kpt; spin; max resid(k); each band:
3.03E-17 5.20E-16 2.59E-17 8.35E-18
-0.0833 -0.1667 0.1667 1 3.02767E-16 kpt; spin; max resid(k); each band:
2.70E-17 3.03E-16 1.65E-17 4.50E-17
-0.0833 -0.0833 0.2500 1 1.88698E-16 kpt; spin; max resid(k); each band:
2.58E-17 1.89E-16 9.34E-18 1.20E-16
-0.0833 0.5000 0.0000 1 3.10203E-16 kpt; spin; max resid(k); each band:
3.10E-16 6.29E-17 1.35E-16 3.82E-17
-0.1667 -0.4167 0.0000 1 3.89609E-16 kpt; spin; max resid(k); each band:
3.90E-16 1.70E-16 4.39E-17 2.78E-17
-0.0833 -0.4167 0.0833 1 3.11564E-16 kpt; spin; max resid(k); each band:
3.12E-16 1.00E-16 3.36E-17 4.85E-17
-0.2500 -0.3333 0.0000 1 3.44235E-16 kpt; spin; max resid(k); each band:
3.68E-17 3.44E-16 1.18E-17 2.38E-17
-0.1667 -0.3333 0.0833 1 2.41693E-16 kpt; spin; max resid(k); each band:
3.25E-17 2.42E-16 9.82E-17 2.22E-17
-0.0833 -0.3333 0.1667 1 3.04598E-16 kpt; spin; max resid(k); each band:
3.05E-16 1.44E-16 7.08E-17 3.88E-17
-0.2500 -0.2500 0.0833 1 3.36297E-16 kpt; spin; max resid(k); each band:
3.76E-17 3.36E-16 1.18E-17 7.56E-18
-0.1667 -0.2500 0.1667 1 2.29715E-16 kpt; spin; max resid(k); each band:
3.27E-17 2.30E-16 1.27E-16 1.96E-17
-0.0833 -0.2500 0.2500 1 3.07005E-16 kpt; spin; max resid(k); each band:
3.07E-16 1.36E-16 9.49E-17 3.63E-17
-0.1667 -0.1667 0.2500 1 3.96571E-16 kpt; spin; max resid(k); each band:
3.97E-16 1.53E-16 4.32E-17 7.99E-18
-0.0833 -0.1667 0.3333 1 3.22351E-16 kpt; spin; max resid(k); each band:
3.22E-16 9.03E-17 3.50E-17 4.47E-17
-0.0833 -0.0833 0.4167 1 3.19662E-16 kpt; spin; max resid(k); each band:
3.20E-16 6.00E-17 1.35E-16 1.05E-17
-0.0833 0.3333 0.0000 1 3.29555E-16 kpt; spin; max resid(k); each band:
3.30E-16 7.01E-17 9.90E-17 4.49E-17
-0.1667 0.4167 0.0000 1 3.57443E-16 kpt; spin; max resid(k); each band:
3.57E-16 5.55E-17 4.48E-17 3.17E-17
-0.0833 0.4167 0.0833 1 3.21235E-16 kpt; spin; max resid(k); each band:
3.21E-16 5.24E-17 5.17E-17 2.23E-17
-0.2500 0.5000 0.0000 1 4.25113E-16 kpt; spin; max resid(k); each band:
4.25E-16 1.43E-16 1.64E-16 2.04E-17
-0.1667 0.5000 0.0833 1 3.73639E-16 kpt; spin; max resid(k); each band:
3.74E-16 8.49E-17 2.01E-16 8.37E-17
-0.0833 0.5000 0.1667 1 3.09807E-16 kpt; spin; max resid(k); each band:
3.10E-16 5.34E-17 1.50E-16 2.92E-17
-0.3333 -0.4167 0.0000 1 2.50095E-16 kpt; spin; max resid(k); each band:
4.44E-17 2.50E-16 3.71E-17 1.89E-17
-0.2500 -0.4167 0.0833 1 1.94217E-16 kpt; spin; max resid(k); each band:
3.84E-17 1.94E-16 6.08E-17 5.81E-17
-0.1667 -0.4167 0.1667 1 3.65373E-16 kpt; spin; max resid(k); each band:
3.65E-16 1.22E-16 6.11E-17 1.24E-16
-0.0833 -0.4167 0.2500 1 2.87419E-16 kpt; spin; max resid(k); each band:
2.87E-16 6.92E-17 5.90E-17 2.82E-17
-0.3333 -0.3333 0.0833 1 2.46475E-16 kpt; spin; max resid(k); each band:
4.74E-17 2.46E-16 4.65E-17 7.28E-18
-0.2500 -0.3333 0.1667 1 1.88497E-16 kpt; spin; max resid(k); each band:
4.10E-17 1.88E-16 7.41E-17 4.55E-17
-0.1667 -0.3333 0.2500 1 3.67855E-16 kpt; spin; max resid(k); each band:
3.68E-16 1.19E-16 7.58E-17 1.10E-16
-0.0833 -0.3333 0.3333 1 2.76941E-16 kpt; spin; max resid(k); each band:
2.77E-16 7.38E-17 6.54E-17 2.67E-17
-0.2500 -0.2500 0.2500 1 4.57376E-16 kpt; spin; max resid(k); each band:
4.57E-16 1.36E-16 1.65E-16 7.41E-18
-0.1667 -0.2500 0.3333 1 3.84918E-16 kpt; spin; max resid(k); each band:
3.85E-16 8.55E-17 2.06E-16 5.85E-17
-0.0833 -0.2500 0.4167 1 2.89037E-16 kpt; spin; max resid(k); each band:
2.89E-16 6.52E-17 1.68E-16 2.54E-17
-0.1667 -0.1667 0.4167 1 3.71365E-16 kpt; spin; max resid(k); each band:
3.71E-16 6.43E-17 4.27E-17 8.97E-18
-0.0833 -0.1667 0.5000 1 3.09991E-16 kpt; spin; max resid(k); each band:
3.10E-16 6.69E-17 5.25E-17 1.87E-17
-0.0833 -0.0833 -0.4167 1 3.25675E-16 kpt; spin; max resid(k); each band:
3.26E-16 8.11E-17 1.02E-16 1.05E-17
-0.0833 0.1667 0.0000 1 1.70406E-16 kpt; spin; max resid(k); each band:
1.56E-16 1.70E-16 9.68E-17 1.02E-17
-0.1667 0.2500 0.0000 1 3.25010E-16 kpt; spin; max resid(k); each band:
3.25E-16 8.77E-17 4.34E-17 4.76E-17
-0.0833 0.2500 0.0833 1 2.38240E-16 kpt; spin; max resid(k); each band:
2.38E-16 1.04E-16 5.06E-17 1.09E-17
-0.2500 0.3333 0.0000 1 3.98726E-16 kpt; spin; max resid(k); each band:
3.99E-16 6.14E-17 1.83E-16 2.89E-17
-0.1667 0.3333 0.0833 1 3.61536E-16 kpt; spin; max resid(k); each band:
3.62E-16 6.65E-17 2.29E-16 6.34E-17
-0.0833 0.3333 0.1667 1 2.80090E-16 kpt; spin; max resid(k); each band:
2.80E-16 7.18E-17 2.58E-16 1.55E-17
-0.3333 0.4167 0.0000 1 4.58806E-16 kpt; spin; max resid(k); each band:
4.59E-16 1.20E-16 7.08E-17 2.03E-17
-0.2500 0.4167 0.0833 1 3.97720E-16 kpt; spin; max resid(k); each band:
3.98E-16 7.86E-17 1.16E-16 4.31E-17
-0.1667 0.4167 0.1667 1 3.69507E-16 kpt; spin; max resid(k); each band:
3.70E-16 5.54E-17 1.32E-16 7.48E-17
-0.0833 0.4167 0.2500 1 3.05563E-16 kpt; spin; max resid(k); each band:
3.06E-16 4.84E-17 1.41E-16 2.17E-17
outwf : prtvol=0 or 1, do not print more k-points.
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.37693499E+00 eigvalue= 2.15410019E-01 local= -2.00176976E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.00571413E+00 Hartree= 2.81034286E+00 xc= -4.17656641E-01
kin1= -5.20772304E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.41453710E-01 enl1= 1.25934713E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.76278728E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 9.14278774E-02 fr.kin= 3.02006744E+00 fr.loc= -7.62431853E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 1.52000843E-01 fr.xc= 3.82868235E-02 Ewald= 3.02673371E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.8032975561E+00 Ha. Also 2DEtotal= 0.218588386666E+02 eV
(2DErelax= -4.7627872835E+00 Ha. 2DEnonrelax= 5.5660848396E+00 Ha)
( non-var. 2DEtotal : 8.0329756738E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
cartesian coordinates for strain terms (1/ucvol factor
for elastic tensor components not included)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 1 5 0.0000000000 0.0000000000
1 1 2 5 0.0000000000 0.0000000000
1 1 3 5 0.0000000000 0.0000000000
1 1 1 6 0.0000000000 0.0000000000
1 1 2 6 -0.8441399810 0.0000000000
1 1 3 6 -0.8441400206 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 1 5 0.0000000000 0.0000000000
2 1 2 5 0.0000000000 0.0000000000
2 1 3 5 0.0000000000 0.0000000000
2 1 1 6 -0.8441399494 0.0000000000
2 1 2 6 0.0000000000 0.0000000000
2 1 3 6 -0.8441400206 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 1 5 0.0000000000 0.0000000000
3 1 2 5 0.0000000000 0.0000000000
3 1 3 5 0.0000000000 0.0000000000
3 1 1 6 -0.8441399494 0.0000000000
3 1 2 6 -0.8441399810 0.0000000000
3 1 3 6 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 5 0.0000000000 0.0000000000
1 2 2 5 0.0000000000 0.0000000000
1 2 3 5 0.0000000000 0.0000000000
1 2 1 6 0.0000000000 0.0000000000
1 2 2 6 0.8441402379 0.0000000000
1 2 3 6 0.8441398131 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 5 0.0000000000 0.0000000000
2 2 2 5 0.0000000000 0.0000000000
2 2 3 5 0.0000000000 0.0000000000
2 2 1 6 0.8441401529 0.0000000000
2 2 2 6 0.0000000000 0.0000000000
2 2 3 6 0.8441398131 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 1 5 0.0000000000 0.0000000000
3 2 2 5 0.0000000000 0.0000000000
3 2 3 5 0.0000000000 0.0000000000
3 2 1 6 0.8441401529 0.0000000000
3 2 2 6 0.8441402379 0.0000000000
3 2 3 6 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 5 0.0000000000 0.0000000000
1 4 2 5 0.0000000000 0.0000000000
1 4 3 5 0.0000000000 0.0000000000
1 4 1 6 2.1568682270 0.0000000000
1 4 2 6 -2.1568683613 0.0000000000
1 4 3 6 -2.1568684781 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
2 4 2 5 0.0000000000 0.0000000000
2 4 3 5 0.0000000000 0.0000000000
2 4 1 6 -2.1568682270 0.0000000000
2 4 2 6 2.1568683613 0.0000000000
2 4 3 6 -2.1568684781 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
3 4 2 5 0.0000000000 0.0000000000
3 4 3 5 0.0000000000 0.0000000000
3 4 1 6 -2.1568682270 0.0000000000
3 4 2 6 -2.1568683613 0.0000000000
3 4 3 6 2.1568684781 0.0000000000
1 5 1 5 1.1642538605 0.0000000000
1 5 2 5 0.5858177642 0.0000000000
1 5 3 5 0.5858177637 0.0000000000
1 5 1 6 -0.0000000367 0.0000000000
1 5 2 6 0.0000000528 0.0000000000
1 5 3 6 0.0000000171 0.0000000000
2 5 1 5 0.5858177621 0.0000000000
2 5 2 5 1.1642538711 0.0000000000
2 5 3 5 0.5858177632 0.0000000000
2 5 1 6 -0.0000000359 0.0000000000
2 5 2 6 0.0000000529 0.0000000000
2 5 3 6 0.0000000171 0.0000000000
3 5 1 5 0.5858177616 0.0000000000
3 5 2 5 0.5858177632 0.0000000000
3 5 3 5 1.1642538724 0.0000000000
3 5 1 6 -0.0000000359 0.0000000000
3 5 2 6 0.0000000528 0.0000000000
3 5 3 6 0.0000000180 0.0000000000
1 6 1 5 -0.0000000006 0.0000000000
1 6 2 5 -0.0000000015 0.0000000000
1 6 3 5 -0.0000000015 0.0000000000
1 6 1 6 0.8032975708 0.0000000000
1 6 2 6 0.0000000006 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
2 6 1 5 0.0000000000 0.0000000000
2 6 2 5 0.0000000000 0.0000000000
2 6 3 5 0.0000000000 0.0000000000
2 6 1 6 0.0000000006 0.0000000000
2 6 2 6 0.8032975957 0.0000000000
2 6 3 6 -0.0000000006 0.0000000000
3 6 1 5 0.0000000015 0.0000000000
3 6 2 5 0.0000000015 0.0000000000
3 6 3 5 0.0000000006 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 -0.0000000006 0.0000000000
3 6 3 6 0.8032975674 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 0.0038667122 0.0000000000
1 5 2 5 0.0019456141 0.0000000000
1 5 3 5 0.0019456141 0.0000000000
1 5 1 6 -0.0000000001 0.0000000000
1 5 2 6 0.0000000002 0.0000000000
1 5 3 6 0.0000000001 0.0000000000
2 5 1 5 0.0019456141 0.0000000000
2 5 2 5 0.0038667122 0.0000000000
2 5 3 5 0.0019456141 0.0000000000
2 5 1 6 -0.0000000001 0.0000000000
2 5 2 6 0.0000000002 0.0000000000
2 5 3 6 0.0000000001 0.0000000000
3 5 1 5 0.0019456141 0.0000000000
3 5 2 5 0.0019456141 0.0000000000
3 5 3 5 0.0038667122 0.0000000000
3 5 1 6 -0.0000000001 0.0000000000
3 5 2 6 0.0000000002 0.0000000000
3 5 3 6 0.0000000001 0.0000000000
1 6 1 5 0.0000000000 0.0000000000
1 6 2 5 0.0000000000 0.0000000000
1 6 3 5 0.0000000000 0.0000000000
1 6 1 6 0.0026679066 0.0000000000
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
2 6 1 5 0.0000000000 0.0000000000
2 6 2 5 0.0000000000 0.0000000000
2 6 3 5 0.0000000000 0.0000000000
2 6 1 6 0.0000000000 0.0000000000
2 6 2 6 0.0026679066 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
3 6 1 5 0.0000000000 0.0000000000
3 6 2 5 0.0000000000 0.0000000000
3 6 3 5 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 0.0026679065 0.0000000000
Internal strain coupling parameters, in cartesian coordinates,
zero average net force deriv. has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 5 0.0000000000 0.0000000000
1 1 2 5 0.0000000000 0.0000000000
1 1 3 5 0.0000000000 0.0000000000
1 1 1 6 0.1586801340 0.0000000000
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 0.0000000000 0.0000000000
2 1 1 5 0.0000000000 0.0000000000
2 1 2 5 0.0000000000 0.0000000000
2 1 3 5 0.0000000000 0.0000000000
2 1 1 6 0.0000000000 0.0000000000
2 1 2 6 0.1586801449 0.0000000000
2 1 3 6 0.0000000000 0.0000000000
3 1 1 5 0.0000000000 0.0000000000
3 1 2 5 0.0000000000 0.0000000000
3 1 3 5 0.0000000000 0.0000000000
3 1 1 6 0.0000000000 0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 0.1586801087 0.0000000000
1 2 1 5 0.0000000000 0.0000000000
1 2 2 5 0.0000000000 0.0000000000
1 2 3 5 0.0000000000 0.0000000000
1 2 1 6 -0.1586801340 0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 0.0000000000 0.0000000000
2 2 1 5 0.0000000000 0.0000000000
2 2 2 5 0.0000000000 0.0000000000
2 2 3 5 0.0000000000 0.0000000000
2 2 1 6 0.0000000000 0.0000000000
2 2 2 6 -0.1586801449 0.0000000000
2 2 3 6 0.0000000000 0.0000000000
3 2 1 5 0.0000000000 0.0000000000
3 2 2 5 0.0000000000 0.0000000000
3 2 3 5 0.0000000000 0.0000000000
3 2 1 6 0.0000000000 0.0000000000
3 2 2 6 0.0000000000 0.0000000000
3 2 3 6 -0.1586801087 0.0000000000
Rigid-atom proper piezoelectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 5 0.0000000000 0.0000000000
1 4 2 5 0.0000000000 0.0000000000
1 4 3 5 0.0000000000 0.0000000000
1 4 1 6 -0.0121299734 0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 0.0000000000 0.0000000000
2 4 1 5 0.0000000000 0.0000000000
2 4 2 5 0.0000000000 0.0000000000
2 4 3 5 0.0000000000 0.0000000000
2 4 1 6 0.0000000000 0.0000000000
2 4 2 6 -0.0121299742 0.0000000000
2 4 3 6 0.0000000000 0.0000000000
3 4 1 5 0.0000000000 0.0000000000
3 4 2 5 0.0000000000 0.0000000000
3 4 3 5 0.0000000000 0.0000000000
3 4 1 6 0.0000000000 0.0000000000
3 4 2 6 0.0000000000 0.0000000000
3 4 3 6 -0.0121299748 0.0000000000
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0639517752E+01 1.0639517752E+01 1.0639517752E+01 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
etotal3 -8.8323364867E+00
etotal4 8.0329755609E-01
fcart1 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 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
getddk1 0
getddk2 0
getddk3 0
getddk4 3
getden1 0
getden2 1
getden3 0
getden4 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
iscf1 5
iscf2 -2
iscf3 5
iscf4 5
ixc 3
jdtset 1 2 3 4
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 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt4 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -8.33333333E-02 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-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
-2.50000000E-01 -1.66666667E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -8.33333333E-02 0.00000000E+00
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-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
-3.33333333E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-4.16666667E-01 -1.66666667E-01 0.00000000E+00
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
5.00000000E-01 -8.33333333E-02 0.00000000E+00
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-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 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-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
-4.16666667E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 6.38371065E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptopt4 2
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem1 28
P mkmem2 432
P mkmem3 432
P mkmem4 432
P mkqmem1 28
P mkqmem2 432
P mkqmem3 432
P mkqmem4 432
P mk1mem1 28
P mk1mem2 432
P mk1mem3 432
P mk1mem4 432
natom 2
nband1 5
nband2 4
nband3 4
nband4 4
ndtset 4
ngfft 16 16 16
nkpt1 28
nkpt2 432
nkpt3 432
nkpt4 432
nstep 100
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000
occ4 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 1
prtden1 1
prtden2 0
prtden3 0
prtden4 0
rfdir1 0 0 0
rfdir2 0 0 0
rfdir3 1 1 1
rfdir4 1 1 1
rfelfd1 0
rfelfd2 0
rfelfd3 2
rfelfd4 0
rfstrs1 0
rfstrs2 0
rfstrs3 0
rfstrs4 3
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
strten1 -1.2263336965E-09 -1.2263336965E-09 -1.2263336969E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
toldfe1 1.00000000E-12 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 1.00000000E-12 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 1.00000000E-22
tolwfr4 0.00000000E+00
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 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231
outvar1 : prtvol=0, do not print more k-points.
wtk4 0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231 0.00231 0.00231 0.00231 0.00231
0.00231 0.00231
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4075475821E+00 1.4075475821E+00 1.4075475821E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6598794381E+00 2.6598794381E+00 2.6598794381E+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): 206.6 3.44 0.057
- Total wall clock time (s,m,h): 214.9 3.58 0.060
- 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) 58.270 28.2 58.524 27.2 334165
- nonlop(apply) 21.430 10.4 22.789 10.6 306949
- fourwf(G->r) 18.580 9.0 19.162 8.9 106272
- getghc-other 12.110 5.9 13.451 6.3 -1
- cgwf3-O(npw) 11.780 5.7 12.897 6.0 -1
- vtorho3-kpt loop 11.050 5.3 11.448 5.3 105
- nonlop(forces) 9.270 4.5 9.595 4.5 28784
- vtowfk3(contrib) 8.070 3.9 8.632 4.0 -1
- projbd 6.890 3.3 7.128 3.3 703697
- inwffil 4.350 2.1 4.410 2.1 31
- vtowfk3 (3) 4.140 2.0 4.276 2.0 19764
- status 3.960 1.9 4.619 2.1 274345
- vtowfk3 (1) 2.120 1.0 2.403 1.1 19764
- rwwf 1.550 0.8 1.634 0.8 14951
- 43 others 4.480 2.2 4.968 2.3
- subtotal 178.050 86.2 185.936 86.5
================================================================================
Calculation completed.
Delivered 30 WARNINGs and 29 COMMENTs to log file.
+Overall time at end (sec) : cpu= 206.6 wall= 214.9
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