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- From: Sanjeev Kumar Gupta <skgupta.physics@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] negative phonon frequencies at gamma point
- Date: Thu, 10 Sep 2009 00:18:15 +0530
- Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type; b=my7fZOJu+9hMWGNxAC9wtvAKQ44QPOaWNOB7SEW9ZXgG8P4qzMxtKpz2ZFTUw9QZjx gukQfKceh8fCk9c1qE/4PLqwS+Mg/4gqtgefQUxf6D0nItLIYU4hv6HBWJs+B6r/ltje Xd95yv8aRWbWu0wiADHfmRiQkt9DPyudQhzvs=
Thank you very much sir for your valuable suggestions.
I have optimised the system and i will go through your's suggestions also. Here, i am attaching my output file.
please suugest me .
kind regards
Sanjeev
2009/9/9 matthieu verstraete <matthieu.jean.verstraete@gmail.com>
Search the forum for mails about the acoustic sum rule (ASR). You may
have a problem with your pseudopotentials. Please follow the tutorial
through fully (including anaddb) to get the LOTO splitting. And we
need to see the output, eg how negative the modes are.
Matthieu
On Wed, Sep 9, 2009 at 9:12 AM, Sanjeev Kumar
--Gupta<skgupta.physics@gmail.com> wrote:
> Dear sir,
> Thanks for your quick answer, I have taken care of all optimization
> parameters.
> but, i did not got positive phonon frequencies.
> regards
> SKG
>
> 2009/9/9 Anglade Pierre-Matthieu <anglade@gmail.com>
>>
>> Hello,
>>
>> Frequently, unrelaxed cell parameters lead to negative phonon
>> frequencies at gamma. Seeing your values for acell, I wonder if you
>> have taken care to relax your cell structure using the same parameters
>> (ecut, kpt, tsmear, occopt ...) before trying to get phonon
>> frequencies.
>>
>> Regards
>>
>> PMA
>>
>>
>> On Wed, Sep 9, 2009 at 8:46 AM, Sanjeev Kumar
>> Gupta<skgupta.physics@gmail.com> wrote:
>> > Dear ABINIT users,
>> > Greetings...
>> >
>> > I want to calculate phonon frequencies of GaP system (semiconductor),
>> > the
>> > input file, for that i got from abinit/tutorial.
>> > when i run this file (input file is given below), i got negative phonon
>> > frequencies at gamma point and no LO-TO separation.
>> >
>> > I have also given here, the output after running this input file. please
>> > suggest me, where i am wrong? I have seen all earlier posting related
>> > with
>> > this subject, but i can not resolve this problem.
>> >
>> > kind regards
>> > sanjeev
>> >
>> >
>> >
>> >
>> > # Crystalline GaP : computation of the response to homogeneous
>> >
>> > # electric field and atomic displacements, at q=0
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> > ndtset 3
>> >
>> >
>> >
>> >
>> >
>> > #Ground state calculation
>> >
>> > kptopt1 1 # Automatic generation of k points, taking
>> >
>> > # into account the symmetry
>> >
>> > tolvrs1 1.0d-20 # SCF stopping criterion
>> >
>> > iscf1 7 # Self-consistent calculation, using algorithm
>> > 7
>> >
>> >
>> >
>> >
>> >
>> > #Response Function calculation : d/dk
>> >
>> > rfelfd2 2 # Activate the calculation of the d/dk
>> > perturbation
>> >
>> > rfdir2 1 1 1 # Need to consider the perturbation in the all
>> > direction
>> >
>> >
>> >
>> > nqpt2 1
>> >
>> > qpt2 0.0 0.0 0.0 # This is a calculation at the Gamma point
>> >
>> >
>> >
>> >
>> >
>> > getwfk2 -1 # Uses as input the output wf of the previous
>> > dataset
>> >
>> >
>> >
>> >
>> >
>> > kptopt2 2 # Automatic generation of k points,
>> >
>> > # using only the time-reversal symmetry to
>> > decrease
>> >
>> > # the size of the k point set.
>> >
>> >
>> >
>> >
>> >
>> > iscf2 -3 # The d/dk perturbation must be treated
>> >
>> > # in a non-self-consistent way
>> >
>> > tolwfr2 1.0d-22 # Must use tolwfr for non-self-consistent
>> > calculations
>> >
>> >
>> >
>> > #Response Function calculation : electric field perturbation and phonons
>> >
>> > rfphon3 1 # Activate the calculation of the atomic
>> > dispacement perturbations
>> >
>> > rfatpol3 1 2 # All the atoms will be displaced
>> >
>> > rfelfd3 3 # Activate the calculation of the electric
>> > field
>> > perturbation
>> >
>> > rfdir3 1 1 1 # All directions are selected. However,
>> > symmetries
>> > will be used to decrease
>> >
>> > # the number of perturbations
>> >
>> > nqpt3 1
>> >
>> > qpt3 0.0 0.0 0.0 # This is a calculation at the Gamma point
>> >
>> >
>> >
>> >
>> >
>> > getwfk3 -2 # Uses as input wfs the output wfs of the
>> > dataset
>> > 1
>> >
>> > getddk3 -1 # Uses as input ddk wfs the output of the
>> > dataset
>> > 2
>> >
>> >
>> >
>> >
>> >
>> > kptopt3 2 # Automatic generation of k points,
>> >
>> > # using only the time-reversal symmetry to
>> > decrease
>> >
>> > # the size of the k point set.
>> >
>> > tolvrs3 1.0d-9
>> >
>> > iscf3 7 # Self-consistent calculation, using algorithm
>> > 7
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> > #######################################################################
>> >
>> > #Common input variables
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the unit cell
>> >
>> > acell 3*10.45 # This is equivalent to 10.61 10.61 10.61
>> >
>> > rprim 0.0 0.5 0.5
>> >
>> > 0.5 0.0 0.5
>> >
>> > 0.5 0.5 0.0
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the atom types
>> >
>> > ntypat 2 # There are two types of atom
>> >
>> > znucl 31 15
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the atoms
>> >
>> > natom 2 # There are two atoms
>> >
>> > typat 1 2
>> >
>> > xred
>> >
>> > 0.0 0.0 0.0
>> >
>> > 0.25 0.25 0.25
>> >
>> >
>> >
>> >
>> >
>> > #Gives the number of band, explicitely
>> >
>> > nband 16
>> >
>> >
>> >
>> >
>> >
>> > #Exchange-correlation functional
>> >
>> > ixc 11
>> >
>> > #Definition of the planewave basis set
>> >
>> > ecut 50.0 # Maximal kinetic energy cut-off, in Hartree
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the k-point grid
>> >
>> > kptrlatt -4 4 4 # In cartesian coordinates, this grid is simple
>> > cubic, and
>> >
>> > 4 -4 4 # actually corresponds to the so-called 8x8x8
>> > Monkhorst-Pack grid.
>> >
>> > 4 4 -4
>> >
>> > tsmear 0.04
>> >
>> > occopt 4
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the SCF procedure
>> >
>> > nstep 100 # Maximal number of SCF cycles
>> >
>> > diemac 10.0
>> >
>> >
>> >
>> > ............................................................................................
>> >
>> > ouput
>> >
>> >
>> > Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
>> >
>> > Phonon energies in Hartree :
>> >
>> > -1.028821E-04 -1.028819E-04 -1.028810E-04 1.468314E-03 1.468314E-03
>> >
>> > 1.468314E-03
>> >
>> > Phonon frequencies in cm-1 :
>> >
>> > - -2.258001E+01 -2.257997E+01 -2.257978E+01 3.222577E+02 3.222577E+02
>> >
>> > - 3.222577E+02
>>
>>
>>
>> --
>> Pierre-Matthieu Anglade
>>
>
>
>
> --
> S. K. Gupta
> PhD Candidate,
> Dept. of Physics, Bhavnagar University.
> Bhavnagar, 364 022., Gujarat, India.
>
>
>
>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete
Universite de Liège
Institut de Physique, Bat. B5
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium
Phone : +32 4 366 37 50
Fax : +32 4 366 36 29
Mail : matthieu.jean.verstraete@gmail.com
--
S. K. Gupta
PhD Candidate,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.
.Version 5.7.3 of ABINIT
.(sequential version, prepared for a i686_linux_gnu4.1 computer)
.Copyright (C) 1998-2009 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Tue 8 Sep 2009.
- input file -> trf1_5.in
- output file -> trf1_5.out
- root for input files -> trf1_5i
- root for output files -> trf1_5o
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 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 48 mkmem = 10 mpssoang= 4 mpw =
4832
mqgrid = 3001 natom = 2 nfft = 110592 nkpt =
10
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
4
================================================================================
P This job should need less than 42.595 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 11.799 Mbytes ; DEN or POT disk file : 0.846 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 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
48
P mkmem = 128 mkqmem = 128 mk1mem = 128 mpssoang=
4
mpw = 4832 mqgrid = 3001 natom = 2 nfft =
110592
nkpt = 128 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 4
================================================================================
P This job should need less than 492.938 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 151.002 Mbytes ; DEN or POT disk file : 0.846 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 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
48
P mkmem = 128 mkqmem = 128 mk1mem = 128 mpssoang=
4
mpw = 4832 mqgrid = 3001 natom = 2 nfft =
110592
nkpt = 128 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 4
================================================================================
P This job should need less than 501.376 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 151.002 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0450000000E+01 1.0450000000E+01 1.0450000000E+01 Bohr
amu 6.97230000E+01 3.09737620E+01
diemac 1.00000000E+01
ecut 5.00000000E+01 Hartree
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 5
iscf2 -3
iscf3 5
ixc 11
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
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0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 4.18000000E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt -4 4 4 4 -4 4 4 4 -4
P mkmem1 10
P mkmem2 128
P mkmem3 128
P mkqmem1 10
P mkqmem2 128
P mkqmem3 128
P mk1mem1 10
P mk1mem2 128
P mk1mem3 128
natom 2
nband1 16
nband2 16
nband3 16
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 48 48 48
nkpt1 10
nkpt2 128
nkpt3 128
nqpt1 0
nqpt2 1
nqpt3 1
nstep 100
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 2
rfdir1 0 0 0
rfdir2 1 1 1
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 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
tolvrs1 1.00000000E-20
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-09
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 2
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375
0.09375
0.18750 0.09375 0.09375 0.18750
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3824754574E+00 1.3824754574E+00 1.3824754574E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6125000000E+00 2.6125000000E+00 2.6125000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 15.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.2250000 5.2250000 G(1)= -0.0956938 0.0956938
0.0956938
R(2)= 5.2250000 0.0000000 5.2250000 G(2)= 0.0956938 -0.0956938
0.0956938
R(3)= 5.2250000 5.2250000 0.0000000 G(3)= 0.0956938 0.0956938
-0.0956938
Unit cell volume ucvol= 2.8529153E+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= 48 48 48
ecut(hartree)= 50.000 => boxcut(ratio)= 2.04075
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is
../../../../Psps_for_tests/31-Ga-3d.GGA.fhi
- pspatm: opening atomic psp file
../../../../Psps_for_tests/31-Ga-3d.GGA.fhi
gallium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 0 local
31.00000 13.00000 11001 znucl, zion, pspdat
6 11 3 0 529 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 53.16352970
--- l ekb(1:nproj) -->
1 2.299789
2 -11.074658
3 -1.901993
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../../../Psps_for_tests/15-P.GGA.fhi
- pspatm: opening atomic psp file ../../../../Psps_for_tests/15-P.GGA.fhi
phosphorus, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 2 local
15.00000 5.00000 21003 znucl, zion, pspdat
6 11 3 2 499 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 1.26983417
--- l ekb(1:nproj) -->
0 4.175676
1 2.277966
3 -1.487146
pspatm: atomic psp has been read and splines computed
9.79800550E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 16 bands with npw= 4822 for ikpt= 1
P newkpt: treating 16 bands with npw= 4810 for ikpt= 2
P newkpt: treating 16 bands with npw= 4814 for ikpt= 3
P newkpt: treating 16 bands with npw= 4820 for ikpt= 4
P newkpt: treating 16 bands with npw= 4812 for ikpt= 5
P newkpt: treating 16 bands with npw= 4822 for ikpt= 6
P newkpt: treating 16 bands with npw= 4821 for ikpt= 7
P newkpt: treating 16 bands with npw= 4801 for ikpt= 8
P newkpt: treating 16 bands with npw= 4832 for ikpt= 9
P newkpt: treating 16 bands with npw= 4814 for ikpt= 10
setup2: Arith. and geom. avg. npw (full set) are 4817.031 4817.025
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -72.698037534263 -7.270E+01 1.233E+00 4.225E+03 0.000E+00
0.000E+00
ETOT 2 -73.547050793529 -8.490E-01 1.249E-02 6.412E+01 0.000E+00
0.000E+00
ETOT 3 -73.555077834453 -8.027E-03 7.166E-04 4.247E+01 0.000E+00
0.000E+00
ETOT 4 -73.556679671146 -1.602E-03 1.143E-04 3.179E+00 0.000E+00
0.000E+00
ETOT 5 -73.556713817665 -3.415E-05 1.396E-05 1.689E+00 0.000E+00
0.000E+00
ETOT 6 -73.556757126431 -4.331E-05 8.908E-06 3.697E-01 0.000E+00
0.000E+00
ETOT 7 -73.556771678168 -1.455E-05 5.818E-06 3.021E-02 0.000E+00
0.000E+00
ETOT 8 -73.556772090382 -4.122E-07 1.426E-06 8.486E-03 0.000E+00
0.000E+00
ETOT 9 -73.556772286323 -1.959E-07 7.419E-07 8.138E-04 0.000E+00
0.000E+00
ETOT 10 -73.556772311540 -2.522E-08 1.918E-07 2.072E-05 0.000E+00
0.000E+00
ETOT 11 -73.556772312400 -8.599E-10 7.615E-08 2.894E-06 0.000E+00
0.000E+00
ETOT 12 -73.556772312477 -7.670E-11 2.093E-08 3.881E-06 0.000E+00
0.000E+00
ETOT 13 -73.556772312544 -6.649E-11 9.037E-09 5.506E-07 0.000E+00
0.000E+00
ETOT 14 -73.556772312554 -1.094E-11 2.547E-09 1.513E-08 0.000E+00
0.000E+00
ETOT 15 -73.556772312556 -1.279E-12 1.050E-09 4.798E-09 0.000E+00
0.000E+00
ETOT 16 -73.556772312555 5.258E-13 3.006E-10 1.467E-10 0.000E+00
0.000E+00
ETOT 17 -73.556772312556 -6.537E-13 1.234E-10 8.241E-12 0.000E+00
0.000E+00
ETOT 18 -73.556772312555 4.121E-13 3.567E-11 3.383E-12 0.000E+00
0.000E+00
ETOT 19 -73.556772312556 -3.411E-13 1.448E-11 3.229E-13 0.000E+00
0.000E+00
ETOT 20 -73.556772312557 -6.821E-13 4.215E-12 8.722E-15 0.000E+00
0.000E+00
ETOT 21 -73.556772312556 3.979E-13 1.717E-12 1.348E-15 0.000E+00
0.000E+00
ETOT 22 -73.556772312556 4.690E-13 5.051E-13 2.126E-16 0.000E+00
0.000E+00
ETOT 23 -73.556772312556 -7.674E-13 2.029E-13 2.687E-16 0.000E+00
0.000E+00
ETOT 24 -73.556772312556 7.532E-13 6.034E-14 4.129E-17 0.000E+00
0.000E+00
ETOT 25 -73.556772312556 -8.384E-13 2.411E-14 1.205E-18 0.000E+00
0.000E+00
ETOT 26 -73.556772312556 7.958E-13 7.250E-15 2.021E-19 0.000E+00
0.000E+00
ETOT 27 -73.556772312556 -2.842E-14 2.861E-15 1.377E-20 0.000E+00
0.000E+00
ETOT 28 -73.556772312556 2.842E-14 8.692E-16 6.764E-22 0.000E+00
0.000E+00
At SCF step 28 vres2 = 6.76E-22 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.88983442E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.88983442E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.88983442E-05 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.4327E-18; max= 8.6923E-16
0.0000 0.0000 -0.1250 1 5.53987E-27 kpt; spin; max resid(k); each
band:
2.86E-27 2.53E-27 2.55E-27 2.43E-27 2.44E-27 2.19E-27 2.37E-27 1.98E-27
2.02E-27 2.45E-27 4.70E-28 4.69E-28 9.48E-28 4.58E-27 4.61E-27 5.54E-27
0.0000 0.0000 -0.3750 1 8.12730E-27 kpt; spin; max resid(k); each
band:
4.51E-27 2.57E-27 2.53E-27 1.74E-27 1.73E-27 3.83E-27 2.22E-27 1.28E-27
1.31E-27 5.08E-27 2.32E-27 2.33E-27 4.26E-27 8.13E-27 3.64E-27 4.63E-27
0.0000 0.1250 -0.2500 1 1.23906E-26 kpt; spin; max resid(k); each
band:
4.34E-27 2.37E-27 2.45E-27 2.32E-27 1.70E-27 3.33E-27 2.05E-27 1.97E-27
1.51E-27 3.62E-27 9.98E-28 2.92E-27 5.18E-27 3.22E-27 1.23E-26 1.24E-26
0.1250 0.1250 -0.1250 1 1.60463E-26 kpt; spin; max resid(k); each
band:
3.98E-27 2.25E-27 2.23E-27 2.26E-27 2.15E-27 2.87E-27 2.26E-27 1.49E-27
2.03E-27 3.12E-27 1.33E-27 9.83E-28 3.05E-27 3.75E-27 2.99E-27 1.60E-26
0.0000 0.1250 0.5000 1 4.26110E-23 kpt; spin; max resid(k); each
band:
4.65E-27 2.37E-27 2.49E-27 1.96E-27 9.29E-28 4.35E-27 1.96E-27 2.11E-27
1.22E-27 4.73E-27 4.30E-27 2.58E-27 1.25E-26 1.10E-26 1.70E-24 4.26E-23
0.0000 0.2500 -0.3750 1 2.19573E-24 kpt; spin; max resid(k); each
band:
4.70E-27 2.26E-27 1.93E-27 2.10E-27 1.96E-27 4.21E-27 1.76E-27 2.63E-27
1.25E-27 5.73E-27 3.99E-27 1.77E-27 9.49E-27 2.56E-27 3.77E-27 2.20E-24
0.1250 0.2500 -0.2500 1 8.69227E-16 kpt; spin; max resid(k); each
band:
4.62E-27 2.39E-27 1.99E-27 2.16E-27 1.45E-27 3.75E-27 1.94E-27 2.04E-27
1.41E-27 3.43E-27 3.01E-27 5.61E-27 3.82E-27 9.39E-27 3.10E-26 8.69E-16
0.2500 0.2500 -0.1250 1 7.60796E-26 kpt; spin; max resid(k); each
band:
4.74E-27 1.93E-27 1.74E-27 2.47E-27 1.39E-27 3.38E-27 2.25E-27 1.79E-27
1.12E-27 4.04E-27 3.88E-27 3.93E-27 1.42E-27 3.69E-27 2.17E-27 7.61E-26
0.0000 0.3750 0.5000 1 6.61368E-21 kpt; spin; max resid(k); each
band:
5.00E-27 2.00E-27 1.38E-27 2.50E-27 6.44E-28 3.74E-27 2.03E-27 1.16E-27
9.52E-28 4.86E-27 4.35E-27 2.65E-27 1.89E-27 4.14E-27 1.32E-26 6.61E-21
0.1250 0.3750 -0.3750 1 2.41388E-26 kpt; spin; max resid(k); each
band:
4.83E-27 2.32E-27 1.62E-27 2.22E-27 1.77E-27 4.17E-27 1.73E-27 1.55E-27
1.42E-27 3.57E-27 3.34E-27 2.95E-27 2.54E-27 4.25E-27 5.68E-27 2.41E-26
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 1.38247545744137 1.38247545744137 1.38247545744137
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= 10.450000000000 10.450000000000 10.450000000000 bohr
= 5.529901829765 5.529901829765 5.529901829765 angstroms
prteigrs : about to open file trf1_5o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.06366 Average Vxc (hartree)=
-0.34582
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 16, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced
coord)
-0.46911 -0.46857 -0.46857 -0.46553 -0.46553 -0.37462 0.00785
0.06079
0.06079 0.14632 0.22263 0.22263 0.22814 0.41067 0.41067
0.41401
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.12953
0.96480
0.96480 0.00393 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 2, nband= 16, wtk= 0.03125, kpt= 0.0000 0.0000 -0.3750 (reduced
coord)
-0.47082 -0.46801 -0.46801 -0.46538 -0.46538 -0.32712 -0.13864
0.03301
0.03301 0.12774 0.24525 0.24525 0.35561 0.42125 0.44276
0.44276
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
1.97731
1.97731 0.00450 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 3, nband= 16, wtk= 0.09375, kpt= 0.0000 0.1250 -0.2500 (reduced
coord)
-0.47048 -0.46806 -0.46799 -0.46560 -0.46538 -0.34026 -0.09763
-0.00447
0.04352 0.16744 0.24783 0.24825 0.29786 0.37748 0.45093
0.47734
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.07876
1.68309 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 4, nband= 16, wtk= 0.09375, kpt= 0.1250 0.1250 -0.1250 (reduced
coord)
-0.47009 -0.46816 -0.46810 -0.46575 -0.46534 -0.35659 -0.05181
0.02864
0.02926 0.17162 0.20570 0.27016 0.27517 0.36470 0.44023
0.46809
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00095
2.05326
2.04405 0.00057 0.00001 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 5, nband= 16, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced
coord)
-0.47121 -0.46785 -0.46772 -0.46551 -0.46526 -0.30771 -0.16214
-0.00685
0.01771 0.15745 0.23395 0.26722 0.35747 0.43791 0.49264
0.49703
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.06886
2.13857 0.00200 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 6, nband= 16, wtk= 0.09375, kpt= 0.0000 0.2500 -0.3750 (reduced
coord)
-0.47142 -0.46763 -0.46735 -0.46570 -0.46536 -0.29488 -0.15820
-0.06098
0.00714 0.16795 0.26955 0.30799 0.34375 0.40128 0.42663
0.55669
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00027
2.12717 0.00082 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 7, nband= 16, wtk= 0.18750, kpt= 0.1250 0.2500 -0.2500 (reduced
coord)
-0.47121 -0.46775 -0.46746 -0.46579 -0.46525 -0.31179 -0.13753
-0.03887
0.00766 0.19105 0.23086 0.27546 0.32772 0.41658 0.48582
0.53179
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00444
2.12891 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 8, nband= 16, wtk= 0.09375, kpt= 0.2500 0.2500 -0.1250 (reduced
coord)
-0.47133 -0.46746 -0.46738 -0.46612 -0.46510 -0.32359 -0.11209
-0.01640
-0.00280 0.15470 0.20071 0.31022 0.33346 0.41753 0.48737
0.54088
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.03620
2.08594 0.00243 0.00001 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 9, nband= 16, wtk= 0.09375, kpt= 0.0000 0.3750 0.5000 (reduced
coord)
-0.47210 -0.46696 -0.46683 -0.46640 -0.46496 -0.28669 -0.16307
-0.04230
-0.02042 0.14098 0.17466 0.38294 0.39804 0.46529 0.50421
0.54291
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00302
2.02635 0.00479 0.00041 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 10, nband= 16, wtk= 0.18750, kpt= 0.1250 0.3750 -0.3750 (reduced
coord)
-0.47172 -0.46746 -0.46695 -0.46602 -0.46520 -0.28396 -0.16324
-0.06209
-0.02570 0.18698 0.24431 0.29413 0.36239 0.41874 0.51310
0.53924
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00023
2.01670 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
Total charge density [el/Bohr^3]
, Maximum= 2.0266E+00 at reduced coord. 0.1042 0.9375 0.9583
,Next maximum= 2.0266E+00 at reduced coord. 0.0000 0.9375 0.9583
, Minimum= 2.4174E-03 at reduced coord. 0.7500 0.7500 0.7500
,Next minimum= 2.4430E-03 at reduced coord. 0.7500 0.7500 0.7292
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 6.70628193025678E+01
Hartree energy = 2.70779523082198E+01
XC energy = -1.08306945853172E+01
Ewald energy = -4.75461683484079E+01
PspCore energy = 3.43438357687029E+00
Loc. psp. energy= -4.02413786811312E+01
NL psp energy= -7.25207777111206E+01
>>>>> Internal E= -7.35638641383189E+01
-kT*entropy = 7.09182576324750E-03
>>>>>>>>> Etotal= -7.35567723125557E+01
Other information on the energy :
Total energy(eV)= -2.00158156689957E+03 ; Band energy (Ha)=
-5.6035706322E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.88983442E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.88983442E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.88983442E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.5022E-01
GPa]
- sigma(1 1)= 8.50218497E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.50218497E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.50218497E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.2250000 5.2250000 G(1)= -0.0956938 0.0956938
0.0956938
R(2)= 5.2250000 0.0000000 5.2250000 G(2)= 0.0956938 -0.0956938
0.0956938
R(3)= 5.2250000 5.2250000 0.0000000 G(3)= 0.0956938 0.0956938
-0.0956938
Unit cell volume ucvol= 2.8529153E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 50.000 => boxcut(ratio)= 2.04075
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- 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
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 trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- newkpt : prtvol=0 or 1, do not print more k-points.
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 1.800000E+01 and 1.800000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 16 bands with npw= 4822 for ikpt= 1
P newkpt: treating 16 bands with npw= 4810 for ikpt= 2
P newkpt: treating 16 bands with npw= 4814 for ikpt= 3
P newkpt: treating 16 bands with npw= 4814 for ikpt= 4
P newkpt: treating 16 bands with npw= 4814 for ikpt= 5
P newkpt: treating 16 bands with npw= 4820 for ikpt= 6
P newkpt: treating 16 bands with npw= 4814 for ikpt= 7
P newkpt: treating 16 bands with npw= 4812 for ikpt= 8
P newkpt: treating 16 bands with npw= 4822 for ikpt= 9
P newkpt: treating 16 bands with npw= 4822 for ikpt= 10
P newkpt: treating 16 bands with npw= 4812 for ikpt= 11
P newkpt: treating 16 bands with npw= 4812 for ikpt= 12
P newkpt: treating 16 bands with npw= 4812 for ikpt= 13
P newkpt: treating 16 bands with npw= 4821 for ikpt= 14
P newkpt: treating 16 bands with npw= 4821 for ikpt= 15
P newkpt: treating 16 bands with npw= 4822 for ikpt= 16
P newkpt: treating 16 bands with npw= 4821 for ikpt= 17
P newkpt: treating 16 bands with npw= 4801 for ikpt= 18
P newkpt: treating 16 bands with npw= 4822 for ikpt= 19
P newkpt: treating 16 bands with npw= 4821 for ikpt= 20
P newkpt: treating 16 bands with npw= 4812 for ikpt= 21
P newkpt: treating 16 bands with npw= 4820 for ikpt= 22
P newkpt: treating 16 bands with npw= 4801 for ikpt= 23
P newkpt: treating 16 bands with npw= 4832 for ikpt= 24
P newkpt: treating 16 bands with npw= 4832 for ikpt= 25
P newkpt: treating 16 bands with npw= 4801 for ikpt= 26
P newkpt: treating 16 bands with npw= 4820 for ikpt= 27
P newkpt: treating 16 bands with npw= 4820 for ikpt= 28
P newkpt: treating 16 bands with npw= 4814 for ikpt= 29
P newkpt: treating 16 bands with npw= 4821 for ikpt= 30
P newkpt: treating 16 bands with npw= 4814 for ikpt= 31
P newkpt: treating 16 bands with npw= 4814 for ikpt= 32
P newkpt: treating 16 bands with npw= 4821 for ikpt= 33
P newkpt: treating 16 bands with npw= 4801 for ikpt= 34
P newkpt: treating 16 bands with npw= 4821 for ikpt= 35
P newkpt: treating 16 bands with npw= 4822 for ikpt= 36
P newkpt: treating 16 bands with npw= 4814 for ikpt= 37
P newkpt: treating 16 bands with npw= 4814 for ikpt= 38
P newkpt: treating 16 bands with npw= 4832 for ikpt= 39
P newkpt: treating 16 bands with npw= 4814 for ikpt= 40
P newkpt: treating 16 bands with npw= 4814 for ikpt= 41
P newkpt: treating 16 bands with npw= 4832 for ikpt= 42
P newkpt: treating 16 bands with npw= 4832 for ikpt= 43
P newkpt: treating 16 bands with npw= 4814 for ikpt= 44
P newkpt: treating 16 bands with npw= 4814 for ikpt= 45
P newkpt: treating 16 bands with npw= 4801 for ikpt= 46
P newkpt: treating 16 bands with npw= 4821 for ikpt= 47
P newkpt: treating 16 bands with npw= 4820 for ikpt= 48
P newkpt: treating 16 bands with npw= 4822 for ikpt= 49
P newkpt: treating 16 bands with npw= 4822 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -44.674585105675 -4.467E+01 3.341E-01 0.000E+00
ETOT 2 -44.697063830829 -2.248E-02 2.151E-03 0.000E+00
ETOT 3 -44.697110123525 -4.629E-05 3.342E-05 0.000E+00
ETOT 4 -44.697110287073 -1.635E-07 6.166E-07 0.000E+00
ETOT 5 -44.697110287748 -6.748E-10 2.735E-08 0.000E+00
ETOT 6 -44.697110287751 -2.949E-12 4.950E-10 0.000E+00
ETOT 7 -44.697110287751 -4.263E-14 2.193E-11 0.000E+00
ETOT 8 -44.697110287751 0.000E+00 4.257E-13 0.000E+00
ETOT 9 -44.697110287751 -3.553E-14 1.847E-14 0.000E+00
ETOT 10 -44.697110287751 -3.553E-14 3.799E-16 0.000E+00
ETOT 11 -44.697110287751 0.000E+00 1.635E-17 0.000E+00
ETOT 12 -44.697110287751 0.000E+00 3.459E-19 0.000E+00
ETOT 13 -44.697110287751 0.000E+00 1.490E-20 0.000E+00
ETOT 14 -44.697110287751 0.000E+00 3.183E-22 0.000E+00
ETOT 15 -44.697110287751 7.105E-15 9.934E-23 0.000E+00
At SCF step 15 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.2500E-02; max= 9.9338E-23
0.0000 0.0000 -0.1250 1 9.48119E-23 kpt; spin; max resid(k); each
band:
7.58E-23 4.18E-23 5.06E-23 6.00E-23 6.30E-23 2.17E-23 2.72E-23 6.44E-23
6.45E-23 9.48E-23 6.07E-23 7.31E-23 3.98E-23 3.82E-23-1.00E-01-1.00E-01
0.0000 0.0000 -0.3750 1 8.47718E-23 kpt; spin; max resid(k); each
band:
4.40E-23 8.48E-23 3.77E-23 4.08E-23 3.93E-23 1.46E-23 7.91E-23 5.18E-23
3.90E-23 4.53E-23 8.00E-23 2.41E-23 5.19E-23 6.35E-23-1.00E-01-1.00E-01
0.0000 0.1250 -0.2500 1 7.40968E-23 kpt; spin; max resid(k); each
band:
6.29E-23 3.40E-23 5.60E-23 5.45E-23 3.25E-23 1.43E-23 2.48E-23 6.99E-23
2.69E-23 4.95E-23 3.07E-23 6.45E-23 7.41E-23 3.46E-23-1.00E-01-1.00E-01
0.0000 0.2500 -0.1250 1 7.40980E-23 kpt; spin; max resid(k); each
band:
6.29E-23 3.40E-23 5.60E-23 5.45E-23 3.25E-23 1.43E-23 2.48E-23 6.99E-23
2.69E-23 4.95E-23 3.07E-23 6.45E-23 7.41E-23 3.46E-23-1.00E-01-1.00E-01
0.1250 0.0000 -0.2500 1 9.60810E-23 kpt; spin; max resid(k); each
band:
3.52E-23 7.47E-23 5.25E-23 5.35E-23 4.18E-23 1.82E-23 2.04E-23 3.80E-23
9.61E-23 6.47E-23 5.34E-23 9.43E-23 4.43E-23 9.34E-23-1.00E-01-1.00E-01
0.1250 0.1250 -0.1250 1 7.41642E-23 kpt; spin; max resid(k); each
band:
5.99E-23 3.10E-23 3.08E-23 4.56E-23 5.85E-23 1.01E-23 1.84E-23 4.18E-23
6.76E-23 5.47E-23 2.36E-23 7.42E-23 1.04E-23 2.73E-23-1.00E-01-1.00E-01
0.2500 0.0000 -0.1250 1 7.84840E-23 kpt; spin; max resid(k); each
band:
6.21E-23 7.85E-23 7.61E-23 7.84E-23 3.36E-23 1.95E-23 1.02E-23 1.80E-23
1.26E-23 4.03E-23 3.82E-23 1.33E-23 7.25E-23 5.32E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.5000 1 9.16492E-23 kpt; spin; max resid(k); each
band:
2.93E-23 3.32E-23 8.56E-23 2.77E-23 9.16E-23 4.19E-23 2.40E-23 2.91E-23
6.37E-23 3.11E-23 6.07E-23 2.14E-23 4.37E-23 8.74E-23-1.00E-01-1.00E-01
0.0000 0.2500 -0.3750 1 9.23729E-23 kpt; spin; max resid(k); each
band:
5.78E-23 3.13E-23 8.25E-23 5.02E-23 4.94E-23 2.43E-23 1.85E-23 6.80E-23
7.22E-23 6.97E-23 9.24E-23 5.28E-23 5.43E-23 3.00E-23-1.00E-01-1.00E-01
0.0000 0.3750 -0.2500 1 9.23730E-23 kpt; spin; max resid(k); each
band:
5.78E-23 3.13E-23 8.25E-23 5.02E-23 4.94E-23 2.44E-23 1.85E-23 6.80E-23
7.22E-23 6.97E-23 9.24E-23 5.28E-23 5.43E-23 3.00E-23-1.00E-01-1.00E-01
0.0000 0.5000 -0.1250 1 9.16515E-23 kpt; spin; max resid(k); each
band:
2.93E-23 3.32E-23 8.56E-23 2.77E-23 9.17E-23 4.19E-23 2.40E-23 2.91E-23
6.37E-23 3.11E-23 6.07E-23 2.14E-23 4.37E-23 8.74E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.5000 1 9.01515E-23 kpt; spin; max resid(k); each
band:
3.52E-23 9.02E-23 4.63E-23 3.74E-23 2.82E-23 4.98E-23 2.40E-23 7.57E-23
2.39E-23 3.56E-23 8.04E-23 6.93E-24 5.30E-23 8.85E-23-1.00E-01-1.00E-01
0.1250 0.1250 -0.3750 1 9.16497E-23 kpt; spin; max resid(k); each
band:
2.93E-23 3.32E-23 8.56E-23 2.77E-23 9.16E-23 4.19E-23 2.40E-23 2.91E-23
6.37E-23 3.11E-23 6.07E-23 2.14E-23 4.37E-23 8.74E-23-1.00E-01-1.00E-01
0.1250 0.2500 -0.2500 1 9.84306E-23 kpt; spin; max resid(k); each
band:
2.25E-23 9.84E-23 6.63E-23 2.75E-23 5.67E-23 4.26E-23 7.59E-23 4.55E-23
7.03E-23 5.21E-23 9.38E-23 5.31E-23 7.85E-23 4.57E-23-1.00E-01-1.00E-01
0.1250 0.3750 -0.1250 1 8.66457E-23 kpt; spin; max resid(k); each
band:
8.46E-23 7.93E-23 8.66E-23 8.00E-23 5.16E-23 3.21E-23 3.71E-23 1.83E-23
4.80E-23 5.81E-23 5.00E-23 2.58E-23 1.54E-23 4.47E-23-1.00E-01-1.00E-01
0.2500 0.0000 -0.3750 1 8.43605E-23 kpt; spin; max resid(k); each
band:
6.56E-23 2.87E-23 5.78E-23 5.19E-23 3.64E-23 1.70E-23 2.64E-23 1.18E-23
4.06E-23 3.38E-23 8.41E-23 2.55E-23 7.86E-23 8.44E-23-1.00E-01-1.00E-01
0.2500 0.1250 -0.2500 1 9.44279E-23 kpt; spin; max resid(k); each
band:
3.23E-23 5.25E-23 9.44E-23 7.23E-23 6.20E-23 5.65E-23 2.27E-23 6.00E-23
9.14E-23 6.58E-23 5.38E-23 7.35E-23 6.67E-23 5.99E-23-1.00E-01-1.00E-01
0.2500 0.2500 -0.1250 1 7.45475E-23 kpt; spin; max resid(k); each
band:
5.92E-23 7.45E-23 6.98E-23 2.77E-23 3.55E-23 3.49E-23 1.36E-23 1.75E-23
6.09E-23 2.78E-23 4.20E-23 9.58E-24 2.64E-23 2.73E-23-1.00E-01-1.00E-01
0.3750 0.0000 -0.2500 1 9.71421E-23 kpt; spin; max resid(k); each
band:
4.91E-23 3.63E-23 9.71E-23 7.15E-23 3.18E-23 5.66E-23 6.51E-23 1.01E-23
7.49E-23 8.07E-23 6.78E-23 3.29E-23 3.69E-23 3.08E-23-1.00E-01-1.00E-01
0.3750 0.1250 -0.1250 1 9.58260E-23 kpt; spin; max resid(k); each
band:
5.52E-23 4.77E-23 3.21E-23 8.35E-23 7.47E-23 7.84E-23 5.93E-23 9.54E-23
8.90E-23 9.58E-23 2.88E-23 4.97E-23 9.55E-23 2.67E-23-1.00E-01-1.00E-01
0.5000 0.0000 -0.1250 1 9.66778E-23 kpt; spin; max resid(k); each
band:
9.34E-23 7.45E-23 6.61E-23 9.35E-23 7.07E-23 2.17E-23 1.33E-23 3.25E-23
3.88E-23 5.43E-23 6.51E-23 9.67E-23 4.61E-23 3.15E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.2500 1 7.41646E-23 kpt; spin; max resid(k); each
band:
5.99E-23 3.10E-23 3.08E-23 4.56E-23 5.85E-23 1.01E-23 1.84E-23 4.17E-23
6.76E-23 5.47E-23 2.36E-23 7.42E-23 1.04E-23 2.73E-23-1.00E-01-1.00E-01
0.0000 0.2500 0.3750 1 7.45487E-23 kpt; spin; max resid(k); each
band:
5.92E-23 7.45E-23 6.98E-23 2.77E-23 3.55E-23 3.49E-23 1.36E-23 1.75E-23
6.09E-23 2.78E-23 4.20E-23 9.58E-24 2.64E-23 2.73E-23-1.00E-01-1.00E-01
0.0000 0.3750 0.5000 1 9.76434E-23 kpt; spin; max resid(k); each
band:
5.05E-23 9.76E-23 2.91E-23 7.34E-23 7.67E-23 9.63E-23 3.38E-23 2.97E-23
6.57E-23 3.46E-23 2.14E-23 5.42E-23 7.56E-23 3.40E-23-1.00E-01-1.00E-01
0.0000 0.5000 -0.3750 1 9.76427E-23 kpt; spin; max resid(k); each
band:
5.05E-23 9.76E-23 2.91E-23 7.34E-23 7.67E-23 9.63E-23 3.38E-23 2.97E-23
6.57E-23 3.46E-23 2.14E-23 5.42E-23 7.56E-23 3.40E-23-1.00E-01-1.00E-01
0.0000 -0.3750 -0.2500 1 7.45522E-23 kpt; spin; max resid(k); each
band:
5.92E-23 7.46E-23 6.98E-23 2.77E-23 3.55E-23 3.49E-23 1.36E-23 1.75E-23
6.09E-23 2.78E-23 4.20E-23 9.58E-24 2.64E-23 2.73E-23-1.00E-01-1.00E-01
0.0000 -0.2500 -0.1250 1 7.41645E-23 kpt; spin; max resid(k); each
band:
5.99E-23 3.10E-23 3.08E-23 4.56E-23 5.85E-23 1.01E-23 1.84E-23 4.17E-23
6.76E-23 5.46E-23 2.36E-23 7.42E-23 1.04E-23 2.73E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.2500 1 9.93380E-23 kpt; spin; max resid(k); each
band:
2.98E-23 4.30E-23 2.72E-23 9.48E-23 2.63E-23 9.93E-23 8.19E-23 4.14E-23
9.89E-23 3.53E-23 5.89E-23 2.54E-23 3.03E-23 4.18E-23-1.00E-01-1.00E-01
0.1250 0.1250 0.3750 1 7.40970E-23 kpt; spin; max resid(k); each
band:
6.29E-23 3.40E-23 5.60E-23 5.45E-23 3.25E-23 1.43E-23 2.48E-23 6.99E-23
2.69E-23 4.95E-23 3.07E-23 6.45E-23 7.41E-23 3.46E-23-1.00E-01-1.00E-01
0.1250 0.2500 0.5000 1 9.84333E-23 kpt; spin; max resid(k); each
band:
2.25E-23 9.84E-23 6.63E-23 2.75E-23 5.67E-23 4.26E-23 7.59E-23 4.55E-23
7.03E-23 5.21E-23 9.38E-23 5.31E-23 7.85E-23 4.57E-23-1.00E-01-1.00E-01
0.1250 0.3750 -0.3750 1 8.69617E-23 kpt; spin; max resid(k); each
band:
3.88E-23 2.90E-23 5.56E-23 5.70E-23 3.69E-23 8.70E-23 4.89E-23 1.96E-23
4.43E-23 4.81E-23 1.89E-23 9.19E-24 1.86E-23 8.16E-23-1.00E-01-1.00E-01
0.1250 0.5000 -0.2500 1 9.63793E-23 kpt; spin; max resid(k); each
band:
4.43E-23 2.53E-23 7.37E-23 5.44E-23 9.64E-23 2.19E-23 6.15E-23 4.74E-23
5.46E-23 9.30E-23 4.54E-23 3.66E-23 4.25E-23 4.29E-23-1.00E-01-1.00E-01
0.1250 -0.3750 -0.1250 1 9.44283E-23 kpt; spin; max resid(k); each
band:
3.23E-23 5.25E-23 9.44E-23 7.22E-23 6.20E-23 5.65E-23 2.27E-23 6.00E-23
9.14E-23 6.58E-23 5.38E-23 7.35E-23 6.67E-23 5.99E-23-1.00E-01-1.00E-01
0.2500 0.0000 0.3750 1 9.77865E-23 kpt; spin; max resid(k); each
band:
3.87E-23 7.08E-23 4.01E-23 9.07E-23 7.74E-23 7.98E-23 2.06E-23 7.69E-23
1.57E-23 2.87E-23 6.23E-23 9.78E-23 8.02E-23 7.23E-23-1.00E-01-1.00E-01
0.2500 0.1250 0.5000 1 8.66450E-23 kpt; spin; max resid(k); each
band:
8.46E-23 7.93E-23 8.66E-23 8.00E-23 5.16E-23 3.21E-23 3.71E-23 1.83E-23
4.80E-23 5.82E-23 5.00E-23 2.58E-23 1.54E-23 4.47E-23-1.00E-01-1.00E-01
0.2500 0.2500 -0.3750 1 9.23725E-23 kpt; spin; max resid(k); each
band:
5.78E-23 3.13E-23 8.25E-23 5.02E-23 4.94E-23 2.43E-23 1.85E-23 6.80E-23
7.22E-23 6.97E-23 9.24E-23 5.28E-23 5.43E-23 3.00E-23-1.00E-01-1.00E-01
0.2500 0.3750 -0.2500 1 8.69610E-23 kpt; spin; max resid(k); each
band:
3.88E-23 2.89E-23 5.56E-23 5.70E-23 3.69E-23 8.70E-23 4.89E-23 1.96E-23
4.43E-23 4.81E-23 1.89E-23 9.19E-24 1.86E-23 8.16E-23-1.00E-01-1.00E-01
0.2500 0.5000 -0.1250 1 9.89818E-23 kpt; spin; max resid(k); each
band:
5.84E-23 9.90E-23 2.54E-23 9.35E-23 3.82E-23 9.02E-23 1.19E-23 7.77E-23
2.67E-23 4.02E-23 7.09E-23 1.00E-23 2.02E-23 7.16E-23-1.00E-01-1.00E-01
0.3750 0.0000 0.5000 1 8.49677E-23 kpt; spin; max resid(k); each
band:
2.58E-23 4.52E-23 6.57E-23 3.56E-23 3.61E-23 2.10E-23 1.33E-23 2.90E-23
1.28E-23 5.53E-23 3.02E-23 6.06E-23 7.50E-23 8.50E-23-1.00E-01-1.00E-01
0.3750 0.1250 -0.3750 1 9.89852E-23 kpt; spin; max resid(k); each
band:
5.84E-23 9.90E-23 2.54E-23 9.35E-23 3.82E-23 9.02E-23 1.19E-23 7.77E-23
2.67E-23 4.02E-23 7.09E-23 1.00E-23 2.02E-23 7.16E-23-1.00E-01-1.00E-01
0.3750 0.2500 -0.2500 1 9.63843E-23 kpt; spin; max resid(k); each
band:
4.43E-23 2.53E-23 7.37E-23 5.44E-23 9.64E-23 2.19E-23 6.15E-23 4.74E-23
5.46E-23 9.30E-23 4.54E-23 3.66E-23 4.25E-23 4.29E-23-1.00E-01-1.00E-01
0.3750 0.3750 -0.1250 1 9.76446E-23 kpt; spin; max resid(k); each
band:
5.05E-23 9.76E-23 2.91E-23 7.34E-23 7.67E-23 9.63E-23 3.38E-23 2.97E-23
6.57E-23 3.46E-23 2.14E-23 5.42E-23 7.56E-23 3.40E-23-1.00E-01-1.00E-01
0.5000 0.0000 -0.3750 1 8.88804E-23 kpt; spin; max resid(k); each
band:
2.32E-23 4.29E-23 7.85E-23 3.41E-23 2.63E-23 6.40E-23 6.80E-23 2.77E-23
5.28E-23 6.82E-23 3.88E-23 8.20E-23 1.44E-23 8.89E-23-1.00E-01-1.00E-01
0.5000 0.1250 -0.2500 1 7.79124E-23 kpt; spin; max resid(k); each
band:
5.88E-23 6.91E-23 3.47E-23 3.92E-23 3.03E-23 6.23E-23 2.19E-23 3.98E-23
3.39E-23 2.47E-23 3.52E-23 7.79E-23 2.97E-23 5.08E-23-1.00E-01-1.00E-01
0.5000 0.2500 -0.1250 1 7.79115E-23 kpt; spin; max resid(k); each
band:
5.88E-23 6.91E-23 3.47E-23 3.92E-23 3.03E-23 6.23E-23 2.19E-23 3.98E-23
3.39E-23 2.47E-23 3.52E-23 7.79E-23 2.97E-23 5.08E-23-1.00E-01-1.00E-01
-0.3750 0.0000 -0.2500 1 9.35226E-23 kpt; spin; max resid(k); each
band:
9.35E-23 9.30E-23 5.01E-23 6.52E-23 5.10E-23 6.15E-23 2.05E-23 4.01E-23
4.46E-23 2.59E-23 4.60E-23 4.83E-23 3.42E-23 4.52E-23-1.00E-01-1.00E-01
-0.3750 0.1250 -0.1250 1 9.58252E-23 kpt; spin; max resid(k); each
band:
5.52E-23 4.77E-23 3.21E-23 8.35E-23 7.47E-23 7.84E-23 5.93E-23 9.54E-23
8.90E-23 9.58E-23 2.88E-23 4.97E-23 9.55E-23 2.67E-23-1.00E-01-1.00E-01
-0.2500 0.0000 -0.1250 1 9.70359E-23 kpt; spin; max resid(k); each
band:
2.91E-23 4.51E-23 2.86E-23 3.99E-23 9.24E-23 8.61E-23 3.48E-23 1.87E-23
9.70E-23 7.47E-23 6.94E-23 2.55E-23 6.27E-23 6.02E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.0000 1 9.77749E-23 kpt; spin; max resid(k); each
band:
7.58E-23 5.20E-23 9.13E-23 3.08E-23 9.78E-23 2.17E-23 2.72E-23 4.86E-23
1.88E-23 9.48E-23 6.02E-23 2.99E-23 3.98E-23 3.37E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.0000 1 7.69335E-23 kpt; spin; max resid(k); each
band:
7.53E-23 3.71E-23 3.71E-23 2.51E-23 2.51E-23 5.26E-23 5.09E-23 3.98E-23
3.98E-23 7.69E-23 5.92E-23 5.91E-23 1.09E-23 7.48E-23-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
loper3 : ek2= 3.9043694982E+01
f-sum rule ratio= 9.9807661924E-01
prteigrs : about to open file trf1_5_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 16, wtk= 0.00781, kpt= 0.0000 0.0000 -0.1250 (reduced
coord)
-0.00195 0.00072 0.00072 0.00002 0.00002 0.03703 -0.21579
-0.03829
-0.03829 0.02718 0.05637 0.05637 0.12254 -0.07064 -0.07064
0.13384
kpt# 2, nband= 16, wtk= 0.00781, kpt= 0.0000 0.0000 -0.3750 (reduced
coord)
-0.00167 0.00043 0.00043 0.00033 0.00033 0.07233 -0.14318
-0.02299
-0.02299 -0.02328 -0.00511 -0.00511 0.11327 0.05267 0.15616
0.15616
kpt# 3, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 -0.2500 (reduced
coord)
-0.00082 -0.00003 -0.00018 0.00063 0.00014 0.02834 -0.15367
0.17687
-0.02250 -0.18269 -0.03232 -0.00424 0.23583 0.16299 -0.18393
-0.19924
kpt# 4, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 -0.1250 (reduced
coord)
0.00082 0.00003 0.00018 -0.00063 -0.00014 -0.02834 0.15367
-0.17687
0.02250 0.18269 0.03232 0.00424 -0.23583 -0.16299 0.18393
0.19924
kpt# 5, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 -0.2500 (reduced
coord)
-0.00442 0.00271 0.00197 -0.00045 0.00008 0.15999 -0.20825
-0.47571
-0.09717 0.29212 0.19434 0.05346 -0.08764 -0.11558 0.56280
0.56619
kpt# 6, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 -0.1250 (reduced
coord)
-0.00512 0.00254 0.00260 -0.00130 0.00100 0.10536 -0.24414
-0.14172
-0.19666 0.02641 0.02269 0.23460 0.10071 0.00770 0.16698
0.27178
kpt# 7, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 -0.1250 (reduced
coord)
-0.00607 0.00266 0.00161 0.00081 0.00035 0.21666 -0.51558
-0.12197
-0.14217 -0.07325 0.12971 0.04499 0.38402 0.21040 0.19495
0.16771
kpt# 8, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.5000 (reduced
coord)
0.00125 -0.00092 -0.00156 0.00079 0.00005 -0.07317 0.03701
0.24132
0.05754 -0.13802 -0.01698 -0.13884 0.04681 -0.07224 0.14526
-0.16707
kpt# 9, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 -0.3750 (reduced
coord)
0.00042 -0.00062 -0.00108 0.00052 0.00044 -0.02558 -0.04606
0.15167
0.02308 0.01107 -0.19354 -0.15291 0.05588 0.21119 0.22741
-0.40429
kpt# 10, nband= 16, wtk= 0.00781, kpt= 0.0000 0.3750 -0.2500 (reduced
coord)
-0.00042 0.00062 0.00108 -0.00052 -0.00044 0.02558 0.04606
-0.15167
-0.02308 -0.01107 0.19354 0.15291 -0.05588 -0.21119 -0.22741
0.40429
kpt# 11, nband= 16, wtk= 0.00781, kpt= 0.0000 0.5000 -0.1250 (reduced
coord)
-0.00125 0.00092 0.00156 -0.00079 -0.00005 0.07317 -0.03701
-0.24132
-0.05754 0.13802 0.01698 0.13884 -0.04681 0.07224 -0.14526
0.16707
kpt# 12, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.5000 (reduced
coord)
-0.00131 0.00155 0.00308 -0.00306 0.00066 0.04589 0.09173
-0.39598
-0.15341 0.29302 0.00213 0.35680 -0.48844 0.11446 0.01114
0.20391
kpt# 13, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 -0.3750 (reduced
coord)
-0.00125 0.00092 0.00156 -0.00079 -0.00005 0.07317 -0.03701
-0.24132
-0.05754 0.13802 0.01698 0.13884 -0.04681 0.07224 -0.14526
0.16707
kpt# 14, nband= 16, wtk= 0.00781, kpt= 0.1250 0.2500 -0.2500 (reduced
coord)
-0.00279 0.00154 0.00190 -0.00185 0.00166 0.07389 -0.12532
0.11349
-0.19726 -0.19202 0.03476 0.02874 0.06729 0.48002 0.32401
-0.15711
kpt# 15, nband= 16, wtk= 0.00781, kpt= 0.1250 0.3750 -0.1250 (reduced
coord)
-0.00281 0.00219 0.00361 -0.00340 0.00141 0.04976 0.07099
-0.13852
-0.24074 0.12002 0.04338 -0.37328 0.39016 0.05176 0.31050
0.25465
kpt# 16, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 -0.3750 (reduced
coord)
-0.00321 0.00252 0.00383 -0.00325 0.00119 0.15069 -0.05375
-0.26370
-0.17059 -0.12227 0.31695 0.47120 -0.14295 -0.39209 0.08225
0.76281
kpt# 17, nband= 16, wtk= 0.00781, kpt= 0.2500 0.1250 -0.2500 (reduced
coord)
-0.00279 0.00106 0.00335 -0.00043 -0.00066 0.17817 -0.14467
-0.35332
-0.15385 0.29657 0.02576 -0.10140 0.46352 -0.18155 -0.32515
0.47609
kpt# 18, nband= 16, wtk= 0.00781, kpt= 0.2500 0.2500 -0.1250 (reduced
coord)
-0.00434 0.00272 0.00284 -0.00150 0.00084 0.15293 -0.23496
-0.15145
-0.10238 -0.08143 -0.11652 0.25502 0.26583 0.29895 0.18585
0.25388
kpt# 19, nband= 16, wtk= 0.00781, kpt= 0.3750 0.0000 -0.2500 (reduced
coord)
-0.00237 0.00128 0.00168 -0.00220 0.00207 0.09954 -0.14587
0.03965
-0.12444 -0.10013 -0.07014 0.16537 -0.03118 0.03030 0.53708
-0.04577
kpt# 20, nband= 16, wtk= 0.00781, kpt= 0.3750 0.1250 -0.1250 (reduced
coord)
-0.00276 0.00041 0.00164 0.00112 -0.00041 0.20230 -0.34099
-0.10132
-0.11037 -0.01547 0.01714 0.30062 0.14064 0.24671 -0.31165
0.06433
kpt# 21, nband= 16, wtk= 0.00781, kpt= 0.5000 0.0000 -0.1250 (reduced
coord)
0.00119 -0.00029 -0.00004 -0.00147 0.00076 -0.10044 0.16576
0.08667
-0.03833 0.01698 -0.03183 0.07911 -0.39482 -0.03002 0.30166
-0.13024
kpt# 22, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.2500 (reduced
coord)
0.00512 -0.00254 -0.00260 0.00130 -0.00100 -0.10536 0.24414
0.14172
0.19666 -0.02641 -0.02269 -0.23460 -0.10071 -0.00770 -0.16698
-0.27178
kpt# 23, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 0.3750 (reduced
coord)
0.00434 -0.00272 -0.00284 0.00150 -0.00084 -0.15293 0.23496
0.15145
0.10238 0.08143 0.11652 -0.25502 -0.26583 -0.29895 -0.18585
-0.25388
kpt# 24, nband= 16, wtk= 0.00781, kpt= 0.0000 0.3750 0.5000 (reduced
coord)
0.00164 -0.00108 -0.00129 0.00057 -0.00026 -0.11363 0.14298
0.05275
0.03628 0.02650 0.06274 -0.28184 -0.21887 0.05137 0.10441
-0.01531
kpt# 25, nband= 16, wtk= 0.00781, kpt= 0.0000 0.5000 -0.3750 (reduced
coord)
-0.00164 0.00108 0.00129 -0.00057 0.00026 0.11363 -0.14298
-0.05275
-0.03628 -0.02650 -0.06274 0.28184 0.21887 -0.05137 -0.10441
0.01531
kpt# 26, nband= 16, wtk= 0.00781, kpt= 0.0000 -0.3750 -0.2500 (reduced
coord)
-0.00434 0.00272 0.00284 -0.00150 0.00084 0.15293 -0.23496
-0.15145
-0.10238 -0.08143 -0.11652 0.25502 0.26583 0.29895 0.18585
0.25388
kpt# 27, nband= 16, wtk= 0.00781, kpt= 0.0000 -0.2500 -0.1250 (reduced
coord)
-0.00512 0.00254 0.00260 -0.00130 0.00100 0.10536 -0.24414
-0.14172
-0.19666 0.02641 0.02269 0.23460 0.10071 0.00770 0.16698
0.27178
kpt# 28, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.2500 (reduced
coord)
-0.00405 0.00305 0.00246 -0.00232 0.00123 0.03756 0.07266
-0.16419
-0.23226 0.09543 -0.16734 0.31841 0.02503 -0.22313 0.28660
0.42910
kpt# 29, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 0.3750 (reduced
coord)
0.00082 0.00003 0.00018 -0.00063 -0.00014 -0.02834 0.15367
-0.17687
0.02250 0.18269 0.03232 0.00424 -0.23583 -0.16299 0.18393
0.19924
kpt# 30, nband= 16, wtk= 0.00781, kpt= 0.1250 0.2500 0.5000 (reduced
coord)
0.00279 -0.00154 -0.00190 0.00185 -0.00166 -0.07389 0.12532
-0.11349
0.19726 0.19202 -0.03476 -0.02874 -0.06729 -0.48002 -0.32401
0.15711
kpt# 31, nband= 16, wtk= 0.00781, kpt= 0.1250 0.3750 -0.3750 (reduced
coord)
0.00170 -0.00216 -0.00034 0.00120 -0.00078 -0.04457 0.05971
0.06543
-0.10978 0.49476 0.00203 -0.59270 -0.04360 -0.02198 0.64532
-0.57522
kpt# 32, nband= 16, wtk= 0.00781, kpt= 0.1250 0.5000 -0.2500 (reduced
coord)
-0.00048 -0.00055 0.00200 0.00013 -0.00073 0.10608 -0.06471
-0.04817
-0.25384 0.43952 0.00253 -0.14335 -0.48024 0.42483 0.11960
-0.00693
kpt# 33, nband= 16, wtk= 0.00781, kpt= 0.1250 -0.3750 -0.1250 (reduced
coord)
-0.00279 0.00106 0.00335 -0.00043 -0.00066 0.17817 -0.14467
-0.35332
-0.15385 0.29657 0.02576 -0.10140 0.46352 -0.18155 -0.32515
0.47609
kpt# 34, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 0.3750 (reduced
coord)
-0.00534 0.00465 0.00373 -0.00322 0.00131 0.10142 -0.09129
-0.04916
-0.15205 -0.24407 -0.42659 0.60972 0.50032 -0.05707 0.09431
0.63285
kpt# 35, nband= 16, wtk= 0.00781, kpt= 0.2500 0.1250 0.5000 (reduced
coord)
-0.00281 0.00219 0.00361 -0.00340 0.00141 0.04976 0.07099
-0.13852
-0.24074 0.12002 0.04338 -0.37328 0.39016 0.05176 0.31050
0.25465
kpt# 36, nband= 16, wtk= 0.00781, kpt= 0.2500 0.2500 -0.3750 (reduced
coord)
-0.00042 0.00062 0.00108 -0.00052 -0.00044 0.02558 0.04606
-0.15167
-0.02308 -0.01107 0.19354 0.15291 -0.05588 -0.21119 -0.22741
0.40429
kpt# 37, nband= 16, wtk= 0.00781, kpt= 0.2500 0.3750 -0.2500 (reduced
coord)
-0.00170 0.00216 0.00034 -0.00120 0.00078 0.04457 -0.05971
-0.06543
0.10978 -0.49476 -0.00203 0.59270 0.04360 0.02198 -0.64532
0.57522
kpt# 38, nband= 16, wtk= 0.00781, kpt= 0.2500 0.5000 -0.1250 (reduced
coord)
-0.00318 0.00307 0.00245 -0.00275 0.00143 0.08834 -0.06114
0.02970
-0.17982 -0.13222 -0.44250 0.44106 0.06144 0.59281 -0.02948
0.10561
kpt# 39, nband= 16, wtk= 0.00781, kpt= 0.3750 0.0000 0.5000 (reduced
coord)
-0.00380 0.00369 0.00245 -0.00264 0.00139 0.09708 -0.14422
0.16551
-0.09704 -0.11382 -0.52587 0.68376 0.56674 0.03108 0.08209
0.00403
kpt# 40, nband= 16, wtk= 0.00781, kpt= 0.3750 0.1250 -0.3750 (reduced
coord)
-0.00318 0.00307 0.00245 -0.00275 0.00143 0.08834 -0.06114
0.02970
-0.17982 -0.13222 -0.44250 0.44106 0.06144 0.59281 -0.02948
0.10561
kpt# 41, nband= 16, wtk= 0.00781, kpt= 0.3750 0.2500 -0.2500 (reduced
coord)
-0.00048 -0.00055 0.00200 0.00013 -0.00073 0.10608 -0.06471
-0.04817
-0.25384 0.43952 0.00253 -0.14335 -0.48024 0.42483 0.11960
-0.00693
kpt# 42, nband= 16, wtk= 0.00781, kpt= 0.3750 0.3750 -0.1250 (reduced
coord)
-0.00164 0.00108 0.00129 -0.00057 0.00026 0.11363 -0.14298
-0.05275
-0.03628 -0.02650 -0.06274 0.28184 0.21887 -0.05137 -0.10441
0.01531
kpt# 43, nband= 16, wtk= 0.00781, kpt= 0.5000 0.0000 -0.3750 (reduced
coord)
-0.00052 0.00154 -0.00013 -0.00150 0.00086 -0.13019 0.14174
0.27102
-0.02449 -0.06082 -0.40038 0.12009 0.12900 0.13382 0.29091
-0.02660
kpt# 44, nband= 16, wtk= 0.00781, kpt= 0.5000 0.1250 -0.2500 (reduced
coord)
-0.00100 0.00145 0.00012 -0.00168 0.00138 -0.06231 0.06329
0.14330
-0.03576 -0.07698 -0.44301 -0.00829 0.49808 0.14600 0.49624
-0.46268
kpt# 45, nband= 16, wtk= 0.00781, kpt= 0.5000 0.2500 -0.1250 (reduced
coord)
0.00100 -0.00145 -0.00012 0.00168 -0.00138 0.06231 -0.06329
-0.14330
0.03576 0.07698 0.44301 0.00829 -0.49808 -0.14600 -0.49624
0.46268
kpt# 46, nband= 16, wtk= 0.00781, kpt= -0.3750 0.0000 -0.2500 (reduced
coord)
0.00335 -0.00080 -0.00195 -0.00021 -0.00037 -0.20443 0.37863
0.25374
0.05271 -0.08121 -0.19354 0.09967 -0.03134 -0.65496 -0.27738
0.12509
kpt# 47, nband= 16, wtk= 0.00781, kpt= -0.3750 0.1250 -0.1250 (reduced
coord)
0.00276 -0.00041 -0.00164 -0.00112 0.00041 -0.20230 0.34099
0.10132
0.11037 0.01547 -0.01714 -0.30062 -0.14064 -0.24671 0.31165
-0.06433
kpt# 48, nband= 16, wtk= 0.00781, kpt= -0.2500 0.0000 -0.1250 (reduced
coord)
0.00619 -0.00202 -0.00273 0.00027 -0.00077 -0.17316 0.56093
0.11924
0.16107 0.04260 -0.21272 -0.15079 -0.17640 -0.23853 -0.04736
-0.11447
kpt# 49, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.0000 (reduced
coord)
0.00195 -0.00072 -0.00072 -0.00002 -0.00002 -0.03703 0.21579
0.03829
0.03829 -0.02718 -0.05637 -0.05637 -0.12254 0.07064 0.07064
-0.13384
kpt# 50, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.0000 (reduced
coord)
-0.00585 0.00217 0.00217 0.00007 0.00007 0.11109 -0.64737
-0.11488
-0.11488 0.08154 0.16910 0.16910 0.36761 -0.21193 -0.21193
0.40151
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= 3.75012062E+01 eigvalue= 2.99594873E+00 local=
2.80416421E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.89685991E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 8.60982049E+00 enl0= -4.69028157E+00 enl1=
-5.04256215E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.46971103E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4469711029E+02 Ha. Also 2DEtotal= -0.121627022547E+04 eV
( non-var. 2DEtotal : -4.4697110288E+01 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 trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- newkpt : prtvol=0 or 1, do not print more k-points.
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 1.800000E+01 and 1.800000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 16 bands with npw= 4822 for ikpt= 1
P newkpt: treating 16 bands with npw= 4810 for ikpt= 2
P newkpt: treating 16 bands with npw= 4814 for ikpt= 3
P newkpt: treating 16 bands with npw= 4814 for ikpt= 4
P newkpt: treating 16 bands with npw= 4814 for ikpt= 5
P newkpt: treating 16 bands with npw= 4820 for ikpt= 6
P newkpt: treating 16 bands with npw= 4814 for ikpt= 7
P newkpt: treating 16 bands with npw= 4812 for ikpt= 8
P newkpt: treating 16 bands with npw= 4822 for ikpt= 9
P newkpt: treating 16 bands with npw= 4822 for ikpt= 10
P newkpt: treating 16 bands with npw= 4812 for ikpt= 11
P newkpt: treating 16 bands with npw= 4812 for ikpt= 12
P newkpt: treating 16 bands with npw= 4812 for ikpt= 13
P newkpt: treating 16 bands with npw= 4821 for ikpt= 14
P newkpt: treating 16 bands with npw= 4821 for ikpt= 15
P newkpt: treating 16 bands with npw= 4822 for ikpt= 16
P newkpt: treating 16 bands with npw= 4821 for ikpt= 17
P newkpt: treating 16 bands with npw= 4801 for ikpt= 18
P newkpt: treating 16 bands with npw= 4822 for ikpt= 19
P newkpt: treating 16 bands with npw= 4821 for ikpt= 20
P newkpt: treating 16 bands with npw= 4812 for ikpt= 21
P newkpt: treating 16 bands with npw= 4820 for ikpt= 22
P newkpt: treating 16 bands with npw= 4801 for ikpt= 23
P newkpt: treating 16 bands with npw= 4832 for ikpt= 24
P newkpt: treating 16 bands with npw= 4832 for ikpt= 25
P newkpt: treating 16 bands with npw= 4801 for ikpt= 26
P newkpt: treating 16 bands with npw= 4820 for ikpt= 27
P newkpt: treating 16 bands with npw= 4820 for ikpt= 28
P newkpt: treating 16 bands with npw= 4814 for ikpt= 29
P newkpt: treating 16 bands with npw= 4821 for ikpt= 30
P newkpt: treating 16 bands with npw= 4814 for ikpt= 31
P newkpt: treating 16 bands with npw= 4814 for ikpt= 32
P newkpt: treating 16 bands with npw= 4821 for ikpt= 33
P newkpt: treating 16 bands with npw= 4801 for ikpt= 34
P newkpt: treating 16 bands with npw= 4821 for ikpt= 35
P newkpt: treating 16 bands with npw= 4822 for ikpt= 36
P newkpt: treating 16 bands with npw= 4814 for ikpt= 37
P newkpt: treating 16 bands with npw= 4814 for ikpt= 38
P newkpt: treating 16 bands with npw= 4832 for ikpt= 39
P newkpt: treating 16 bands with npw= 4814 for ikpt= 40
P newkpt: treating 16 bands with npw= 4814 for ikpt= 41
P newkpt: treating 16 bands with npw= 4832 for ikpt= 42
P newkpt: treating 16 bands with npw= 4832 for ikpt= 43
P newkpt: treating 16 bands with npw= 4814 for ikpt= 44
P newkpt: treating 16 bands with npw= 4814 for ikpt= 45
P newkpt: treating 16 bands with npw= 4801 for ikpt= 46
P newkpt: treating 16 bands with npw= 4821 for ikpt= 47
P newkpt: treating 16 bands with npw= 4820 for ikpt= 48
P newkpt: treating 16 bands with npw= 4822 for ikpt= 49
P newkpt: treating 16 bands with npw= 4822 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -44.674585105510 -4.467E+01 3.341E-01 0.000E+00
ETOT 2 -44.697063830664 -2.248E-02 2.151E-03 0.000E+00
ETOT 3 -44.697110123360 -4.629E-05 3.342E-05 0.000E+00
ETOT 4 -44.697110286908 -1.635E-07 6.166E-07 0.000E+00
ETOT 5 -44.697110287582 -6.746E-10 2.735E-08 0.000E+00
ETOT 6 -44.697110287585 -3.006E-12 4.950E-10 0.000E+00
ETOT 7 -44.697110287585 6.395E-14 2.193E-11 0.000E+00
ETOT 8 -44.697110287585 -6.395E-14 4.257E-13 0.000E+00
ETOT 9 -44.697110287585 1.137E-13 1.847E-14 0.000E+00
ETOT 10 -44.697110287585 -5.684E-14 3.799E-16 0.000E+00
ETOT 11 -44.697110287585 -1.421E-14 1.635E-17 0.000E+00
ETOT 12 -44.697110287585 7.105E-15 3.459E-19 0.000E+00
ETOT 13 -44.697110287585 0.000E+00 1.490E-20 0.000E+00
ETOT 14 -44.697110287585 -7.105E-15 3.183E-22 0.000E+00
ETOT 15 -44.697110287585 1.421E-14 9.934E-23 0.000E+00
At SCF step 15 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.2500E-02; max= 9.9339E-23
0.0000 0.0000 -0.1250 1 9.91233E-23 kpt; spin; max resid(k); each
band:
7.58E-23 4.59E-23 4.77E-23 9.91E-23 2.89E-23 2.17E-23 2.72E-23 5.35E-23
1.31E-23 9.48E-23 5.99E-23 3.03E-23 3.98E-23 3.00E-23-1.00E-01-1.00E-01
0.0000 0.0000 -0.3750 1 9.80185E-23 kpt; spin; max resid(k); each
band:
4.40E-23 9.80E-23 3.74E-23 3.74E-23 8.71E-23 1.46E-23 7.91E-23 4.26E-23
4.40E-23 4.53E-23 2.69E-23 4.44E-23 5.19E-23 6.35E-23-1.00E-01-1.00E-01
0.0000 0.1250 -0.2500 1 9.60813E-23 kpt; spin; max resid(k); each
band:
3.52E-23 7.47E-23 5.25E-23 5.35E-23 4.18E-23 1.82E-23 2.04E-23 3.80E-23
9.61E-23 6.47E-23 5.34E-23 9.43E-23 4.43E-23 9.34E-23-1.00E-01-1.00E-01
0.0000 0.2500 -0.1250 1 7.84891E-23 kpt; spin; max resid(k); each
band:
6.21E-23 7.85E-23 7.61E-23 7.84E-23 3.36E-23 1.95E-23 1.02E-23 1.80E-23
1.26E-23 4.03E-23 3.82E-23 1.33E-23 7.25E-23 5.32E-23-1.00E-01-1.00E-01
0.1250 0.0000 -0.2500 1 7.40979E-23 kpt; spin; max resid(k); each
band:
6.29E-23 3.40E-23 5.60E-23 5.45E-23 3.25E-23 1.43E-23 2.48E-23 6.99E-23
2.69E-23 4.95E-23 3.07E-23 6.45E-23 7.41E-23 3.46E-23-1.00E-01-1.00E-01
0.1250 0.1250 -0.1250 1 7.41645E-23 kpt; spin; max resid(k); each
band:
5.99E-23 3.10E-23 3.08E-23 4.56E-23 5.85E-23 1.01E-23 1.84E-23 4.18E-23
6.76E-23 5.46E-23 2.36E-23 7.42E-23 1.04E-23 2.73E-23-1.00E-01-1.00E-01
0.2500 0.0000 -0.1250 1 7.40976E-23 kpt; spin; max resid(k); each
band:
6.29E-23 3.40E-23 5.60E-23 5.45E-23 3.25E-23 1.43E-23 2.48E-23 6.99E-23
2.69E-23 4.95E-23 3.07E-23 6.45E-23 7.41E-23 3.46E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.5000 1 9.01528E-23 kpt; spin; max resid(k); each
band:
3.52E-23 9.02E-23 4.63E-23 3.74E-23 2.82E-23 4.98E-23 2.40E-23 7.57E-23
2.39E-23 3.56E-23 8.04E-23 6.93E-24 5.30E-23 8.85E-23-1.00E-01-1.00E-01
0.0000 0.2500 -0.3750 1 8.43587E-23 kpt; spin; max resid(k); each
band:
6.56E-23 2.87E-23 5.78E-23 5.19E-23 3.64E-23 1.70E-23 2.64E-23 1.18E-23
4.06E-23 3.38E-23 8.41E-23 2.55E-23 7.86E-23 8.44E-23-1.00E-01-1.00E-01
0.0000 0.3750 -0.2500 1 9.71404E-23 kpt; spin; max resid(k); each
band:
4.91E-23 3.63E-23 9.71E-23 7.15E-23 3.18E-23 5.66E-23 6.51E-23 1.01E-23
7.49E-23 8.07E-23 6.78E-23 3.30E-23 3.69E-23 3.08E-23-1.00E-01-1.00E-01
0.0000 0.5000 -0.1250 1 9.66761E-23 kpt; spin; max resid(k); each
band:
9.34E-23 7.45E-23 6.61E-23 9.35E-23 7.07E-23 2.17E-23 1.33E-23 3.25E-23
3.87E-23 5.43E-23 6.51E-23 9.67E-23 4.61E-23 3.15E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.5000 1 9.16470E-23 kpt; spin; max resid(k); each
band:
2.93E-23 3.32E-23 8.56E-23 2.77E-23 9.16E-23 4.19E-23 2.40E-23 2.91E-23
6.36E-23 3.11E-23 6.07E-23 2.14E-23 4.37E-23 8.74E-23-1.00E-01-1.00E-01
0.1250 0.1250 -0.3750 1 9.16446E-23 kpt; spin; max resid(k); each
band:
2.93E-23 3.32E-23 8.56E-23 2.77E-23 9.16E-23 4.19E-23 2.40E-23 2.91E-23
6.36E-23 3.11E-23 6.07E-23 2.14E-23 4.37E-23 8.74E-23-1.00E-01-1.00E-01
0.1250 0.2500 -0.2500 1 9.44259E-23 kpt; spin; max resid(k); each
band:
3.23E-23 5.25E-23 9.44E-23 7.23E-23 6.20E-23 5.65E-23 2.27E-23 6.00E-23
9.14E-23 6.58E-23 5.38E-23 7.35E-23 6.67E-23 5.99E-23-1.00E-01-1.00E-01
0.1250 0.3750 -0.1250 1 9.58265E-23 kpt; spin; max resid(k); each
band:
5.52E-23 4.77E-23 3.21E-23 8.35E-23 7.47E-23 7.84E-23 5.93E-23 9.54E-23
8.90E-23 9.58E-23 2.88E-23 4.97E-23 9.55E-23 2.67E-23-1.00E-01-1.00E-01
0.2500 0.0000 -0.3750 1 9.23741E-23 kpt; spin; max resid(k); each
band:
5.78E-23 3.13E-23 8.25E-23 5.02E-23 4.94E-23 2.44E-23 1.85E-23 6.80E-23
7.22E-23 6.97E-23 9.24E-23 5.28E-23 5.43E-23 3.00E-23-1.00E-01-1.00E-01
0.2500 0.1250 -0.2500 1 9.84378E-23 kpt; spin; max resid(k); each
band:
2.25E-23 9.84E-23 6.63E-23 2.75E-23 5.67E-23 4.26E-23 7.59E-23 4.55E-23
7.03E-23 5.21E-23 9.38E-23 5.31E-23 7.85E-23 4.57E-23-1.00E-01-1.00E-01
0.2500 0.2500 -0.1250 1 7.45528E-23 kpt; spin; max resid(k); each
band:
5.92E-23 7.46E-23 6.98E-23 2.77E-23 3.55E-23 3.49E-23 1.36E-23 1.75E-23
6.09E-23 2.78E-23 4.20E-23 9.58E-24 2.64E-23 2.73E-23-1.00E-01-1.00E-01
0.3750 0.0000 -0.2500 1 9.23723E-23 kpt; spin; max resid(k); each
band:
5.78E-23 3.13E-23 8.25E-23 5.02E-23 4.94E-23 2.43E-23 1.85E-23 6.80E-23
7.22E-23 6.97E-23 9.24E-23 5.28E-23 5.43E-23 3.00E-23-1.00E-01-1.00E-01
0.3750 0.1250 -0.1250 1 8.66482E-23 kpt; spin; max resid(k); each
band:
8.46E-23 7.93E-23 8.66E-23 8.00E-23 5.15E-23 3.21E-23 3.71E-23 1.83E-23
4.80E-23 5.82E-23 5.00E-23 2.58E-23 1.54E-23 4.47E-23-1.00E-01-1.00E-01
0.5000 0.0000 -0.1250 1 9.16530E-23 kpt; spin; max resid(k); each
band:
2.93E-23 3.32E-23 8.56E-23 2.77E-23 9.17E-23 4.19E-23 2.40E-23 2.91E-23
6.37E-23 3.11E-23 6.07E-23 2.14E-23 4.37E-23 8.74E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.2500 1 9.93389E-23 kpt; spin; max resid(k); each
band:
2.98E-23 4.30E-23 2.72E-23 9.48E-23 2.63E-23 9.93E-23 8.19E-23 4.14E-23
9.89E-23 3.53E-23 5.89E-23 2.54E-23 3.03E-23 4.18E-23-1.00E-01-1.00E-01
0.0000 0.2500 0.3750 1 9.77850E-23 kpt; spin; max resid(k); each
band:
3.87E-23 7.08E-23 4.01E-23 9.07E-23 7.74E-23 7.98E-23 2.06E-23 7.69E-23
1.57E-23 2.87E-23 6.23E-23 9.78E-23 8.02E-23 7.23E-23-1.00E-01-1.00E-01
0.0000 0.3750 0.5000 1 8.49678E-23 kpt; spin; max resid(k); each
band:
2.58E-23 4.51E-23 6.57E-23 3.56E-23 3.61E-23 2.10E-23 1.33E-23 2.90E-23
1.29E-23 5.53E-23 3.02E-23 6.06E-23 7.50E-23 8.50E-23-1.00E-01-1.00E-01
0.0000 0.5000 -0.3750 1 8.88796E-23 kpt; spin; max resid(k); each
band:
2.32E-23 4.29E-23 7.85E-23 3.41E-23 2.63E-23 6.40E-23 6.80E-23 2.77E-23
5.27E-23 6.82E-23 3.88E-23 8.20E-23 1.43E-23 8.89E-23-1.00E-01-1.00E-01
0.0000 -0.3750 -0.2500 1 9.35280E-23 kpt; spin; max resid(k); each
band:
9.35E-23 9.30E-23 5.01E-23 6.52E-23 5.10E-23 6.15E-23 2.05E-23 4.01E-23
4.45E-23 2.59E-23 4.59E-23 4.83E-23 3.42E-23 4.52E-23-1.00E-01-1.00E-01
0.0000 -0.2500 -0.1250 1 9.70402E-23 kpt; spin; max resid(k); each
band:
2.91E-23 4.51E-23 2.86E-23 3.99E-23 9.24E-23 8.61E-23 3.48E-23 1.87E-23
9.70E-23 7.47E-23 6.94E-23 2.55E-23 6.27E-23 6.02E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.2500 1 7.41648E-23 kpt; spin; max resid(k); each
band:
5.99E-23 3.10E-23 3.08E-23 4.56E-23 5.85E-23 1.01E-23 1.84E-23 4.17E-23
6.76E-23 5.47E-23 2.36E-23 7.42E-23 1.04E-23 2.73E-23-1.00E-01-1.00E-01
0.1250 0.1250 0.3750 1 7.40964E-23 kpt; spin; max resid(k); each
band:
6.29E-23 3.40E-23 5.60E-23 5.45E-23 3.25E-23 1.43E-23 2.48E-23 6.99E-23
2.69E-23 4.95E-23 3.07E-23 6.45E-23 7.41E-23 3.46E-23-1.00E-01-1.00E-01
0.1250 0.2500 0.5000 1 8.66426E-23 kpt; spin; max resid(k); each
band:
8.46E-23 7.93E-23 8.66E-23 8.00E-23 5.16E-23 3.21E-23 3.71E-23 1.83E-23
4.80E-23 5.82E-23 5.00E-23 2.58E-23 1.54E-23 4.47E-23-1.00E-01-1.00E-01
0.1250 0.3750 -0.3750 1 9.89838E-23 kpt; spin; max resid(k); each
band:
5.84E-23 9.90E-23 2.54E-23 9.35E-23 3.82E-23 9.02E-23 1.19E-23 7.77E-23
2.67E-23 4.02E-23 7.08E-23 1.00E-23 2.02E-23 7.16E-23-1.00E-01-1.00E-01
0.1250 0.5000 -0.2500 1 7.79118E-23 kpt; spin; max resid(k); each
band:
5.88E-23 6.91E-23 3.47E-23 3.92E-23 3.03E-23 6.23E-23 2.19E-23 3.98E-23
3.39E-23 2.47E-23 3.52E-23 7.79E-23 2.97E-23 5.08E-23-1.00E-01-1.00E-01
0.1250 -0.3750 -0.1250 1 9.58251E-23 kpt; spin; max resid(k); each
band:
5.52E-23 4.77E-23 3.21E-23 8.35E-23 7.47E-23 7.84E-23 5.93E-23 9.54E-23
8.90E-23 9.58E-23 2.88E-23 4.97E-23 9.55E-23 2.67E-23-1.00E-01-1.00E-01
0.2500 0.0000 0.3750 1 7.45477E-23 kpt; spin; max resid(k); each
band:
5.92E-23 7.45E-23 6.98E-23 2.77E-23 3.55E-23 3.49E-23 1.36E-23 1.75E-23
6.09E-23 2.78E-23 4.20E-23 9.58E-24 2.64E-23 2.73E-23-1.00E-01-1.00E-01
0.2500 0.1250 0.5000 1 9.84334E-23 kpt; spin; max resid(k); each
band:
2.25E-23 9.84E-23 6.63E-23 2.75E-23 5.67E-23 4.26E-23 7.59E-23 4.55E-23
7.03E-23 5.21E-23 9.38E-23 5.31E-23 7.85E-23 4.57E-23-1.00E-01-1.00E-01
0.2500 0.2500 -0.3750 1 9.23724E-23 kpt; spin; max resid(k); each
band:
5.78E-23 3.13E-23 8.25E-23 5.02E-23 4.94E-23 2.44E-23 1.85E-23 6.80E-23
7.22E-23 6.97E-23 9.24E-23 5.28E-23 5.43E-23 3.00E-23-1.00E-01-1.00E-01
0.2500 0.3750 -0.2500 1 9.63773E-23 kpt; spin; max resid(k); each
band:
4.43E-23 2.53E-23 7.37E-23 5.44E-23 9.64E-23 2.19E-23 6.15E-23 4.74E-23
5.46E-23 9.30E-23 4.54E-23 3.66E-23 4.25E-23 4.29E-23-1.00E-01-1.00E-01
0.2500 0.5000 -0.1250 1 7.79128E-23 kpt; spin; max resid(k); each
band:
5.88E-23 6.91E-23 3.47E-23 3.92E-23 3.03E-23 6.23E-23 2.19E-23 3.98E-23
3.39E-23 2.47E-23 3.52E-23 7.79E-23 2.97E-23 5.08E-23-1.00E-01-1.00E-01
0.3750 0.0000 0.5000 1 9.76394E-23 kpt; spin; max resid(k); each
band:
5.05E-23 9.76E-23 2.91E-23 7.34E-23 7.67E-23 9.63E-23 3.38E-23 2.97E-23
6.57E-23 3.46E-23 2.14E-23 5.42E-23 7.56E-23 3.40E-23-1.00E-01-1.00E-01
0.3750 0.1250 -0.3750 1 8.69609E-23 kpt; spin; max resid(k); each
band:
3.88E-23 2.89E-23 5.56E-23 5.70E-23 3.69E-23 8.70E-23 4.89E-23 1.96E-23
4.43E-23 4.81E-23 1.89E-23 9.19E-24 1.86E-23 8.16E-23-1.00E-01-1.00E-01
0.3750 0.2500 -0.2500 1 8.69617E-23 kpt; spin; max resid(k); each
band:
3.88E-23 2.90E-23 5.56E-23 5.70E-23 3.69E-23 8.70E-23 4.89E-23 1.96E-23
4.43E-23 4.81E-23 1.89E-23 9.19E-24 1.86E-23 8.16E-23-1.00E-01-1.00E-01
0.3750 0.3750 -0.1250 1 9.76451E-23 kpt; spin; max resid(k); each
band:
5.05E-23 9.76E-23 2.91E-23 7.34E-23 7.67E-23 9.63E-23 3.38E-23 2.97E-23
6.57E-23 3.46E-23 2.14E-23 5.42E-23 7.56E-23 3.40E-23-1.00E-01-1.00E-01
0.5000 0.0000 -0.3750 1 9.76482E-23 kpt; spin; max resid(k); each
band:
5.05E-23 9.76E-23 2.91E-23 7.34E-23 7.67E-23 9.63E-23 3.38E-23 2.97E-23
6.57E-23 3.46E-23 2.14E-23 5.42E-23 7.56E-23 3.40E-23-1.00E-01-1.00E-01
0.5000 0.1250 -0.2500 1 9.63793E-23 kpt; spin; max resid(k); each
band:
4.43E-23 2.53E-23 7.37E-23 5.44E-23 9.64E-23 2.19E-23 6.15E-23 4.74E-23
5.46E-23 9.29E-23 4.54E-23 3.66E-23 4.25E-23 4.29E-23-1.00E-01-1.00E-01
0.5000 0.2500 -0.1250 1 9.89833E-23 kpt; spin; max resid(k); each
band:
5.84E-23 9.90E-23 2.54E-23 9.35E-23 3.82E-23 9.02E-23 1.19E-23 7.77E-23
2.67E-23 4.02E-23 7.09E-23 1.00E-23 2.02E-23 7.16E-23-1.00E-01-1.00E-01
-0.3750 0.0000 -0.2500 1 7.45474E-23 kpt; spin; max resid(k); each
band:
5.92E-23 7.45E-23 6.98E-23 2.77E-23 3.55E-23 3.49E-23 1.36E-23 1.75E-23
6.09E-23 2.78E-23 4.20E-23 9.58E-24 2.64E-23 2.73E-23-1.00E-01-1.00E-01
-0.3750 0.1250 -0.1250 1 9.44294E-23 kpt; spin; max resid(k); each
band:
3.23E-23 5.25E-23 9.44E-23 7.22E-23 6.20E-23 5.65E-23 2.27E-23 6.00E-23
9.14E-23 6.58E-23 5.38E-23 7.35E-23 6.67E-23 5.99E-23-1.00E-01-1.00E-01
-0.2500 0.0000 -0.1250 1 7.41647E-23 kpt; spin; max resid(k); each
band:
5.99E-23 3.10E-23 3.08E-23 4.56E-23 5.85E-23 1.01E-23 1.84E-23 4.18E-23
6.76E-23 5.47E-23 2.36E-23 7.42E-23 1.04E-23 2.73E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.0000 1 7.69350E-23 kpt; spin; max resid(k); each
band:
7.53E-23 3.71E-23 3.71E-23 2.51E-23 2.51E-23 5.26E-23 5.09E-23 3.98E-23
3.98E-23 7.69E-23 5.91E-23 5.91E-23 1.08E-23 7.48E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.0000 1 9.77813E-23 kpt; spin; max resid(k); each
band:
7.58E-23 5.20E-23 9.13E-23 3.08E-23 9.78E-23 2.17E-23 2.72E-23 4.86E-23
1.88E-23 9.48E-23 6.02E-23 2.99E-23 3.98E-23 3.37E-23-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
loper3 : ek2= 3.9043694982E+01
f-sum rule ratio= 9.9807661922E-01
prteigrs : about to open file trf1_5_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 16, wtk= 0.00781, kpt= 0.0000 0.0000 -0.1250 (reduced
coord)
-0.00195 0.00072 0.00072 0.00002 0.00002 0.03703 -0.21579
-0.03829
-0.03829 0.02718 0.05637 0.05637 0.12254 -0.07064 -0.07064
0.13384
kpt# 2, nband= 16, wtk= 0.00781, kpt= 0.0000 0.0000 -0.3750 (reduced
coord)
-0.00167 0.00043 0.00043 0.00033 0.00033 0.07233 -0.14318
-0.02299
-0.02299 -0.02328 -0.00511 -0.00511 0.11327 0.05267 0.15616
0.15616
kpt# 3, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 -0.2500 (reduced
coord)
-0.00442 0.00271 0.00197 -0.00045 0.00008 0.15999 -0.20825
-0.47571
-0.09717 0.29212 0.19434 0.05346 -0.08764 -0.11558 0.56280
0.56619
kpt# 4, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 -0.1250 (reduced
coord)
-0.00607 0.00266 0.00161 0.00081 0.00035 0.21666 -0.51558
-0.12197
-0.14217 -0.07325 0.12971 0.04499 0.38402 0.21040 0.19495
0.16771
kpt# 5, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 -0.2500 (reduced
coord)
-0.00082 -0.00003 -0.00018 0.00063 0.00014 0.02834 -0.15367
0.17687
-0.02250 -0.18269 -0.03232 -0.00424 0.23583 0.16299 -0.18393
-0.19924
kpt# 6, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 -0.1250 (reduced
coord)
-0.00512 0.00254 0.00260 -0.00130 0.00100 0.10536 -0.24414
-0.14172
-0.19666 0.02641 0.02269 0.23460 0.10071 0.00770 0.16698
0.27178
kpt# 7, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 -0.1250 (reduced
coord)
0.00082 0.00003 0.00018 -0.00063 -0.00014 -0.02834 0.15367
-0.17687
0.02250 0.18269 0.03232 0.00424 -0.23583 -0.16299 0.18393
0.19924
kpt# 8, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.5000 (reduced
coord)
-0.00131 0.00155 0.00308 -0.00306 0.00066 0.04589 0.09173
-0.39598
-0.15341 0.29302 0.00213 0.35680 -0.48844 0.11446 0.01114
0.20391
kpt# 9, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 -0.3750 (reduced
coord)
-0.00321 0.00252 0.00383 -0.00325 0.00119 0.15069 -0.05375
-0.26370
-0.17059 -0.12227 0.31695 0.47120 -0.14295 -0.39209 0.08225
0.76281
kpt# 10, nband= 16, wtk= 0.00781, kpt= 0.0000 0.3750 -0.2500 (reduced
coord)
-0.00237 0.00128 0.00168 -0.00220 0.00207 0.09954 -0.14587
0.03965
-0.12444 -0.10013 -0.07014 0.16537 -0.03118 0.03030 0.53708
-0.04577
kpt# 11, nband= 16, wtk= 0.00781, kpt= 0.0000 0.5000 -0.1250 (reduced
coord)
0.00119 -0.00029 -0.00004 -0.00147 0.00076 -0.10044 0.16576
0.08667
-0.03833 0.01698 -0.03183 0.07911 -0.39482 -0.03002 0.30166
-0.13024
kpt# 12, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.5000 (reduced
coord)
0.00125 -0.00092 -0.00156 0.00079 0.00005 -0.07317 0.03701
0.24132
0.05754 -0.13802 -0.01698 -0.13884 0.04681 -0.07224 0.14526
-0.16707
kpt# 13, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 -0.3750 (reduced
coord)
-0.00125 0.00092 0.00156 -0.00079 -0.00005 0.07317 -0.03701
-0.24132
-0.05754 0.13802 0.01698 0.13884 -0.04681 0.07224 -0.14526
0.16707
kpt# 14, nband= 16, wtk= 0.00781, kpt= 0.1250 0.2500 -0.2500 (reduced
coord)
-0.00279 0.00106 0.00335 -0.00043 -0.00066 0.17817 -0.14467
-0.35332
-0.15385 0.29657 0.02576 -0.10140 0.46352 -0.18155 -0.32515
0.47609
kpt# 15, nband= 16, wtk= 0.00781, kpt= 0.1250 0.3750 -0.1250 (reduced
coord)
-0.00276 0.00041 0.00164 0.00112 -0.00041 0.20230 -0.34099
-0.10132
-0.11037 -0.01547 0.01714 0.30062 0.14064 0.24671 -0.31165
0.06433
kpt# 16, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 -0.3750 (reduced
coord)
0.00042 -0.00062 -0.00108 0.00052 0.00044 -0.02558 -0.04606
0.15167
0.02308 0.01107 -0.19354 -0.15291 0.05588 0.21119 0.22741
-0.40429
kpt# 17, nband= 16, wtk= 0.00781, kpt= 0.2500 0.1250 -0.2500 (reduced
coord)
-0.00279 0.00154 0.00190 -0.00185 0.00166 0.07389 -0.12532
0.11349
-0.19726 -0.19202 0.03476 0.02874 0.06729 0.48002 0.32401
-0.15711
kpt# 18, nband= 16, wtk= 0.00781, kpt= 0.2500 0.2500 -0.1250 (reduced
coord)
-0.00434 0.00272 0.00284 -0.00150 0.00084 0.15293 -0.23496
-0.15145
-0.10238 -0.08143 -0.11652 0.25502 0.26583 0.29895 0.18585
0.25388
kpt# 19, nband= 16, wtk= 0.00781, kpt= 0.3750 0.0000 -0.2500 (reduced
coord)
-0.00042 0.00062 0.00108 -0.00052 -0.00044 0.02558 0.04606
-0.15167
-0.02308 -0.01107 0.19354 0.15291 -0.05588 -0.21119 -0.22741
0.40429
kpt# 20, nband= 16, wtk= 0.00781, kpt= 0.3750 0.1250 -0.1250 (reduced
coord)
-0.00281 0.00219 0.00361 -0.00340 0.00141 0.04976 0.07099
-0.13852
-0.24074 0.12002 0.04338 -0.37328 0.39016 0.05176 0.31050
0.25465
kpt# 21, nband= 16, wtk= 0.00781, kpt= 0.5000 0.0000 -0.1250 (reduced
coord)
-0.00125 0.00092 0.00156 -0.00079 -0.00005 0.07317 -0.03701
-0.24132
-0.05754 0.13802 0.01698 0.13884 -0.04681 0.07224 -0.14526
0.16707
kpt# 22, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.2500 (reduced
coord)
-0.00405 0.00305 0.00246 -0.00232 0.00123 0.03756 0.07266
-0.16419
-0.23226 0.09543 -0.16734 0.31841 0.02503 -0.22313 0.28660
0.42910
kpt# 23, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 0.3750 (reduced
coord)
-0.00534 0.00465 0.00373 -0.00322 0.00131 0.10142 -0.09129
-0.04916
-0.15205 -0.24407 -0.42659 0.60972 0.50032 -0.05707 0.09431
0.63285
kpt# 24, nband= 16, wtk= 0.00781, kpt= 0.0000 0.3750 0.5000 (reduced
coord)
-0.00380 0.00369 0.00245 -0.00264 0.00139 0.09708 -0.14422
0.16551
-0.09704 -0.11382 -0.52587 0.68376 0.56674 0.03108 0.08209
0.00403
kpt# 25, nband= 16, wtk= 0.00781, kpt= 0.0000 0.5000 -0.3750 (reduced
coord)
-0.00052 0.00154 -0.00013 -0.00150 0.00086 -0.13019 0.14174
0.27102
-0.02449 -0.06082 -0.40038 0.12009 0.12900 0.13382 0.29091
-0.02660
kpt# 26, nband= 16, wtk= 0.00781, kpt= 0.0000 -0.3750 -0.2500 (reduced
coord)
0.00335 -0.00080 -0.00195 -0.00021 -0.00037 -0.20443 0.37863
0.25374
0.05271 -0.08121 -0.19354 0.09967 -0.03134 -0.65496 -0.27738
0.12509
kpt# 27, nband= 16, wtk= 0.00781, kpt= 0.0000 -0.2500 -0.1250 (reduced
coord)
0.00619 -0.00202 -0.00273 0.00027 -0.00077 -0.17316 0.56093
0.11924
0.16107 0.04260 -0.21272 -0.15079 -0.17640 -0.23853 -0.04736
-0.11447
kpt# 28, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.2500 (reduced
coord)
0.00512 -0.00254 -0.00260 0.00130 -0.00100 -0.10536 0.24414
0.14172
0.19666 -0.02641 -0.02269 -0.23460 -0.10071 -0.00770 -0.16698
-0.27178
kpt# 29, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 0.3750 (reduced
coord)
0.00082 0.00003 0.00018 -0.00063 -0.00014 -0.02834 0.15367
-0.17687
0.02250 0.18269 0.03232 0.00424 -0.23583 -0.16299 0.18393
0.19924
kpt# 30, nband= 16, wtk= 0.00781, kpt= 0.1250 0.2500 0.5000 (reduced
coord)
-0.00281 0.00219 0.00361 -0.00340 0.00141 0.04976 0.07099
-0.13852
-0.24074 0.12002 0.04338 -0.37328 0.39016 0.05176 0.31050
0.25465
kpt# 31, nband= 16, wtk= 0.00781, kpt= 0.1250 0.3750 -0.3750 (reduced
coord)
-0.00318 0.00307 0.00245 -0.00275 0.00143 0.08834 -0.06114
0.02970
-0.17982 -0.13222 -0.44250 0.44106 0.06144 0.59281 -0.02948
0.10561
kpt# 32, nband= 16, wtk= 0.00781, kpt= 0.1250 0.5000 -0.2500 (reduced
coord)
-0.00100 0.00145 0.00012 -0.00168 0.00138 -0.06231 0.06329
0.14330
-0.03576 -0.07698 -0.44301 -0.00829 0.49808 0.14600 0.49624
-0.46268
kpt# 33, nband= 16, wtk= 0.00781, kpt= 0.1250 -0.3750 -0.1250 (reduced
coord)
0.00276 -0.00041 -0.00164 -0.00112 0.00041 -0.20230 0.34099
0.10132
0.11037 0.01547 -0.01714 -0.30062 -0.14064 -0.24671 0.31165
-0.06433
kpt# 34, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 0.3750 (reduced
coord)
0.00434 -0.00272 -0.00284 0.00150 -0.00084 -0.15293 0.23496
0.15145
0.10238 0.08143 0.11652 -0.25502 -0.26583 -0.29895 -0.18585
-0.25388
kpt# 35, nband= 16, wtk= 0.00781, kpt= 0.2500 0.1250 0.5000 (reduced
coord)
0.00279 -0.00154 -0.00190 0.00185 -0.00166 -0.07389 0.12532
-0.11349
0.19726 0.19202 -0.03476 -0.02874 -0.06729 -0.48002 -0.32401
0.15711
kpt# 36, nband= 16, wtk= 0.00781, kpt= 0.2500 0.2500 -0.3750 (reduced
coord)
-0.00042 0.00062 0.00108 -0.00052 -0.00044 0.02558 0.04606
-0.15167
-0.02308 -0.01107 0.19354 0.15291 -0.05588 -0.21119 -0.22741
0.40429
kpt# 37, nband= 16, wtk= 0.00781, kpt= 0.2500 0.3750 -0.2500 (reduced
coord)
-0.00048 -0.00055 0.00200 0.00013 -0.00073 0.10608 -0.06471
-0.04817
-0.25384 0.43952 0.00253 -0.14335 -0.48024 0.42483 0.11960
-0.00693
kpt# 38, nband= 16, wtk= 0.00781, kpt= 0.2500 0.5000 -0.1250 (reduced
coord)
0.00100 -0.00145 -0.00012 0.00168 -0.00138 0.06231 -0.06329
-0.14330
0.03576 0.07698 0.44301 0.00829 -0.49808 -0.14600 -0.49624
0.46268
kpt# 39, nband= 16, wtk= 0.00781, kpt= 0.3750 0.0000 0.5000 (reduced
coord)
0.00164 -0.00108 -0.00129 0.00057 -0.00026 -0.11363 0.14298
0.05275
0.03628 0.02650 0.06274 -0.28184 -0.21887 0.05137 0.10441
-0.01531
kpt# 40, nband= 16, wtk= 0.00781, kpt= 0.3750 0.1250 -0.3750 (reduced
coord)
0.00170 -0.00216 -0.00034 0.00120 -0.00078 -0.04457 0.05971
0.06543
-0.10978 0.49476 0.00203 -0.59270 -0.04360 -0.02198 0.64532
-0.57522
kpt# 41, nband= 16, wtk= 0.00781, kpt= 0.3750 0.2500 -0.2500 (reduced
coord)
-0.00170 0.00216 0.00034 -0.00120 0.00078 0.04457 -0.05971
-0.06543
0.10978 -0.49476 -0.00203 0.59270 0.04360 0.02198 -0.64532
0.57522
kpt# 42, nband= 16, wtk= 0.00781, kpt= 0.3750 0.3750 -0.1250 (reduced
coord)
-0.00164 0.00108 0.00129 -0.00057 0.00026 0.11363 -0.14298
-0.05275
-0.03628 -0.02650 -0.06274 0.28184 0.21887 -0.05137 -0.10441
0.01531
kpt# 43, nband= 16, wtk= 0.00781, kpt= 0.5000 0.0000 -0.3750 (reduced
coord)
-0.00164 0.00108 0.00129 -0.00057 0.00026 0.11363 -0.14298
-0.05275
-0.03628 -0.02650 -0.06274 0.28184 0.21887 -0.05137 -0.10441
0.01531
kpt# 44, nband= 16, wtk= 0.00781, kpt= 0.5000 0.1250 -0.2500 (reduced
coord)
-0.00048 -0.00055 0.00200 0.00013 -0.00073 0.10608 -0.06471
-0.04817
-0.25384 0.43952 0.00253 -0.14335 -0.48024 0.42483 0.11960
-0.00693
kpt# 45, nband= 16, wtk= 0.00781, kpt= 0.5000 0.2500 -0.1250 (reduced
coord)
-0.00318 0.00307 0.00245 -0.00275 0.00143 0.08834 -0.06114
0.02970
-0.17982 -0.13222 -0.44250 0.44106 0.06144 0.59281 -0.02948
0.10561
kpt# 46, nband= 16, wtk= 0.00781, kpt= -0.3750 0.0000 -0.2500 (reduced
coord)
-0.00434 0.00272 0.00284 -0.00150 0.00084 0.15293 -0.23496
-0.15145
-0.10238 -0.08143 -0.11652 0.25502 0.26583 0.29895 0.18585
0.25388
kpt# 47, nband= 16, wtk= 0.00781, kpt= -0.3750 0.1250 -0.1250 (reduced
coord)
-0.00279 0.00106 0.00335 -0.00043 -0.00066 0.17817 -0.14467
-0.35332
-0.15385 0.29657 0.02576 -0.10140 0.46352 -0.18155 -0.32515
0.47609
kpt# 48, nband= 16, wtk= 0.00781, kpt= -0.2500 0.0000 -0.1250 (reduced
coord)
-0.00512 0.00254 0.00260 -0.00130 0.00100 0.10536 -0.24414
-0.14172
-0.19666 0.02641 0.02269 0.23460 0.10071 0.00770 0.16698
0.27178
kpt# 49, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.0000 (reduced
coord)
-0.00585 0.00217 0.00217 0.00007 0.00007 0.11109 -0.64737
-0.11488
-0.11488 0.08154 0.16910 0.16910 0.36761 -0.21193 -0.21193
0.40151
kpt# 50, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.0000 (reduced
coord)
0.00195 -0.00072 -0.00072 -0.00002 -0.00002 -0.03703 0.21579
0.03829
0.03829 -0.02718 -0.05637 -0.05637 -0.12254 0.07064 0.07064
-0.13384
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= 3.75012062E+01 eigvalue= 2.99594873E+00 local=
2.80416421E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.89685991E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 8.60982049E+00 enl0= -4.69028157E+00 enl1=
-5.04256215E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.46971103E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4469711029E+02 Ha. Also 2DEtotal= -0.121627022547E+04 eV
( non-var. 2DEtotal : -4.4697110288E+01 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 trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- newkpt : prtvol=0 or 1, do not print more k-points.
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 1.800000E+01 and 1.800000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 16 bands with npw= 4822 for ikpt= 1
P newkpt: treating 16 bands with npw= 4810 for ikpt= 2
P newkpt: treating 16 bands with npw= 4814 for ikpt= 3
P newkpt: treating 16 bands with npw= 4814 for ikpt= 4
P newkpt: treating 16 bands with npw= 4814 for ikpt= 5
P newkpt: treating 16 bands with npw= 4820 for ikpt= 6
P newkpt: treating 16 bands with npw= 4814 for ikpt= 7
P newkpt: treating 16 bands with npw= 4812 for ikpt= 8
P newkpt: treating 16 bands with npw= 4822 for ikpt= 9
P newkpt: treating 16 bands with npw= 4822 for ikpt= 10
P newkpt: treating 16 bands with npw= 4812 for ikpt= 11
P newkpt: treating 16 bands with npw= 4812 for ikpt= 12
P newkpt: treating 16 bands with npw= 4812 for ikpt= 13
P newkpt: treating 16 bands with npw= 4821 for ikpt= 14
P newkpt: treating 16 bands with npw= 4821 for ikpt= 15
P newkpt: treating 16 bands with npw= 4822 for ikpt= 16
P newkpt: treating 16 bands with npw= 4821 for ikpt= 17
P newkpt: treating 16 bands with npw= 4801 for ikpt= 18
P newkpt: treating 16 bands with npw= 4822 for ikpt= 19
P newkpt: treating 16 bands with npw= 4821 for ikpt= 20
P newkpt: treating 16 bands with npw= 4812 for ikpt= 21
P newkpt: treating 16 bands with npw= 4820 for ikpt= 22
P newkpt: treating 16 bands with npw= 4801 for ikpt= 23
P newkpt: treating 16 bands with npw= 4832 for ikpt= 24
P newkpt: treating 16 bands with npw= 4832 for ikpt= 25
P newkpt: treating 16 bands with npw= 4801 for ikpt= 26
P newkpt: treating 16 bands with npw= 4820 for ikpt= 27
P newkpt: treating 16 bands with npw= 4820 for ikpt= 28
P newkpt: treating 16 bands with npw= 4814 for ikpt= 29
P newkpt: treating 16 bands with npw= 4821 for ikpt= 30
P newkpt: treating 16 bands with npw= 4814 for ikpt= 31
P newkpt: treating 16 bands with npw= 4814 for ikpt= 32
P newkpt: treating 16 bands with npw= 4821 for ikpt= 33
P newkpt: treating 16 bands with npw= 4801 for ikpt= 34
P newkpt: treating 16 bands with npw= 4821 for ikpt= 35
P newkpt: treating 16 bands with npw= 4822 for ikpt= 36
P newkpt: treating 16 bands with npw= 4814 for ikpt= 37
P newkpt: treating 16 bands with npw= 4814 for ikpt= 38
P newkpt: treating 16 bands with npw= 4832 for ikpt= 39
P newkpt: treating 16 bands with npw= 4814 for ikpt= 40
P newkpt: treating 16 bands with npw= 4814 for ikpt= 41
P newkpt: treating 16 bands with npw= 4832 for ikpt= 42
P newkpt: treating 16 bands with npw= 4832 for ikpt= 43
P newkpt: treating 16 bands with npw= 4814 for ikpt= 44
P newkpt: treating 16 bands with npw= 4814 for ikpt= 45
P newkpt: treating 16 bands with npw= 4801 for ikpt= 46
P newkpt: treating 16 bands with npw= 4821 for ikpt= 47
P newkpt: treating 16 bands with npw= 4820 for ikpt= 48
P newkpt: treating 16 bands with npw= 4822 for ikpt= 49
P newkpt: treating 16 bands with npw= 4822 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -44.674585105345 -4.467E+01 3.341E-01 0.000E+00
ETOT 2 -44.697063830498 -2.248E-02 2.151E-03 0.000E+00
ETOT 3 -44.697110123195 -4.629E-05 3.342E-05 0.000E+00
ETOT 4 -44.697110286743 -1.635E-07 6.166E-07 0.000E+00
ETOT 5 -44.697110287417 -6.746E-10 2.735E-08 0.000E+00
ETOT 6 -44.697110287420 -3.027E-12 4.950E-10 0.000E+00
ETOT 7 -44.697110287420 4.974E-14 2.193E-11 0.000E+00
ETOT 8 -44.697110287420 -2.842E-14 4.257E-13 0.000E+00
ETOT 9 -44.697110287420 -3.553E-14 1.847E-14 0.000E+00
ETOT 10 -44.697110287420 -4.974E-14 3.799E-16 0.000E+00
ETOT 11 -44.697110287420 0.000E+00 1.635E-17 0.000E+00
ETOT 12 -44.697110287420 0.000E+00 3.459E-19 0.000E+00
ETOT 13 -44.697110287420 0.000E+00 1.490E-20 0.000E+00
ETOT 14 -44.697110287420 0.000E+00 3.183E-22 0.000E+00
ETOT 15 -44.697110287420 0.000E+00 9.934E-23 0.000E+00
At SCF step 15 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.2500E-02; max= 9.9339E-23
0.0000 0.0000 -0.1250 1 7.69378E-23 kpt; spin; max resid(k); each
band:
7.53E-23 3.71E-23 3.71E-23 2.51E-23 2.51E-23 5.26E-23 5.09E-23 3.98E-23
3.98E-23 7.69E-23 5.92E-23 5.91E-23 1.09E-23 7.48E-23-1.00E-01-1.00E-01
0.0000 0.0000 -0.3750 1 7.32829E-23 kpt; spin; max resid(k); each
band:
4.03E-23 5.03E-23 5.03E-23 6.28E-23 6.28E-23 3.50E-23 9.45E-24 2.65E-23
2.65E-23 2.15E-23 6.14E-23 6.14E-23 3.19E-23 7.33E-23-1.00E-01-1.00E-01
0.0000 0.1250 -0.2500 1 7.84883E-23 kpt; spin; max resid(k); each
band:
6.21E-23 7.85E-23 7.61E-23 7.84E-23 3.36E-23 1.95E-23 1.02E-23 1.80E-23
1.26E-23 4.03E-23 3.82E-23 1.33E-23 7.25E-23 5.32E-23-1.00E-01-1.00E-01
0.0000 0.2500 -0.1250 1 9.60800E-23 kpt; spin; max resid(k); each
band:
3.52E-23 7.47E-23 5.25E-23 5.35E-23 4.18E-23 1.82E-23 2.04E-23 3.80E-23
9.61E-23 6.47E-23 5.34E-23 9.43E-23 4.43E-23 9.34E-23-1.00E-01-1.00E-01
0.1250 0.0000 -0.2500 1 7.84867E-23 kpt; spin; max resid(k); each
band:
6.21E-23 7.85E-23 7.61E-23 7.84E-23 3.36E-23 1.95E-23 1.02E-23 1.80E-23
1.26E-23 4.03E-23 3.82E-23 1.33E-23 7.25E-23 5.32E-23-1.00E-01-1.00E-01
0.1250 0.1250 -0.1250 1 9.70357E-23 kpt; spin; max resid(k); each
band:
2.91E-23 4.51E-23 2.86E-23 3.99E-23 9.24E-23 8.61E-23 3.48E-23 1.87E-23
9.70E-23 7.47E-23 6.94E-23 2.55E-23 6.27E-23 6.02E-23-1.00E-01-1.00E-01
0.2500 0.0000 -0.1250 1 9.60794E-23 kpt; spin; max resid(k); each
band:
3.52E-23 7.48E-23 5.25E-23 5.35E-23 4.18E-23 1.82E-23 2.04E-23 3.80E-23
9.61E-23 6.47E-23 5.34E-23 9.43E-23 4.43E-23 9.34E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.5000 1 9.66764E-23 kpt; spin; max resid(k); each
band:
9.34E-23 7.45E-23 6.61E-23 9.35E-23 7.07E-23 2.17E-23 1.33E-23 3.25E-23
3.88E-23 5.43E-23 6.51E-23 9.67E-23 4.61E-23 3.15E-23-1.00E-01-1.00E-01
0.0000 0.2500 -0.3750 1 9.71411E-23 kpt; spin; max resid(k); each
band:
4.91E-23 3.63E-23 9.71E-23 7.15E-23 3.18E-23 5.66E-23 6.51E-23 1.01E-23
7.49E-23 8.07E-23 6.78E-23 3.29E-23 3.69E-23 3.08E-23-1.00E-01-1.00E-01
0.0000 0.3750 -0.2500 1 8.43594E-23 kpt; spin; max resid(k); each
band:
6.56E-23 2.87E-23 5.78E-23 5.19E-23 3.64E-23 1.70E-23 2.64E-23 1.18E-23
4.06E-23 3.37E-23 8.41E-23 2.55E-23 7.86E-23 8.44E-23-1.00E-01-1.00E-01
0.0000 0.5000 -0.1250 1 9.01553E-23 kpt; spin; max resid(k); each
band:
3.52E-23 9.02E-23 4.63E-23 3.74E-23 2.82E-23 4.98E-23 2.40E-23 7.57E-23
2.39E-23 3.56E-23 8.04E-23 6.93E-24 5.30E-23 8.85E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.5000 1 9.66782E-23 kpt; spin; max resid(k); each
band:
9.34E-23 7.45E-23 6.61E-23 9.35E-23 7.07E-23 2.17E-23 1.33E-23 3.25E-23
3.88E-23 5.43E-23 6.51E-23 9.67E-23 4.61E-23 3.15E-23-1.00E-01-1.00E-01
0.1250 0.1250 -0.3750 1 9.66762E-23 kpt; spin; max resid(k); each
band:
9.34E-23 7.45E-23 6.61E-23 9.35E-23 7.07E-23 2.17E-23 1.33E-23 3.25E-23
3.87E-23 5.43E-23 6.51E-23 9.67E-23 4.61E-23 3.15E-23-1.00E-01-1.00E-01
0.1250 0.2500 -0.2500 1 9.58263E-23 kpt; spin; max resid(k); each
band:
5.52E-23 4.77E-23 3.21E-23 8.35E-23 7.47E-23 7.84E-23 5.93E-23 9.54E-23
8.90E-23 9.58E-23 2.88E-23 4.97E-23 9.55E-23 2.67E-23-1.00E-01-1.00E-01
0.1250 0.3750 -0.1250 1 9.44310E-23 kpt; spin; max resid(k); each
band:
3.23E-23 5.25E-23 9.44E-23 7.22E-23 6.20E-23 5.65E-23 2.27E-23 6.00E-23
9.14E-23 6.58E-23 5.38E-23 7.35E-23 6.67E-23 5.99E-23-1.00E-01-1.00E-01
0.2500 0.0000 -0.3750 1 9.71397E-23 kpt; spin; max resid(k); each
band:
4.91E-23 3.63E-23 9.71E-23 7.15E-23 3.18E-23 5.66E-23 6.51E-23 1.01E-23
7.49E-23 8.07E-23 6.78E-23 3.29E-23 3.69E-23 3.08E-23-1.00E-01-1.00E-01
0.2500 0.1250 -0.2500 1 9.58257E-23 kpt; spin; max resid(k); each
band:
5.52E-23 4.77E-23 3.21E-23 8.35E-23 7.47E-23 7.84E-23 5.93E-23 9.54E-23
8.90E-23 9.58E-23 2.88E-23 4.97E-23 9.55E-23 2.67E-23-1.00E-01-1.00E-01
0.2500 0.2500 -0.1250 1 9.35259E-23 kpt; spin; max resid(k); each
band:
9.35E-23 9.30E-23 5.01E-23 6.52E-23 5.10E-23 6.15E-23 2.05E-23 4.01E-23
4.45E-23 2.59E-23 4.59E-23 4.83E-23 3.42E-23 4.52E-23-1.00E-01-1.00E-01
0.3750 0.0000 -0.2500 1 8.43586E-23 kpt; spin; max resid(k); each
band:
6.56E-23 2.87E-23 5.78E-23 5.19E-23 3.64E-23 1.70E-23 2.64E-23 1.18E-23
4.06E-23 3.37E-23 8.41E-23 2.55E-23 7.86E-23 8.44E-23-1.00E-01-1.00E-01
0.3750 0.1250 -0.1250 1 9.44241E-23 kpt; spin; max resid(k); each
band:
3.23E-23 5.25E-23 9.44E-23 7.23E-23 6.20E-23 5.65E-23 2.27E-23 6.00E-23
9.14E-23 6.58E-23 5.38E-23 7.35E-23 6.67E-23 5.99E-23-1.00E-01-1.00E-01
0.5000 0.0000 -0.1250 1 9.01560E-23 kpt; spin; max resid(k); each
band:
3.52E-23 9.02E-23 4.63E-23 3.74E-23 2.82E-23 4.98E-23 2.40E-23 7.57E-23
2.39E-23 3.56E-23 8.04E-23 6.93E-24 5.30E-23 8.85E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.2500 1 9.70368E-23 kpt; spin; max resid(k); each
band:
2.91E-23 4.51E-23 2.86E-23 3.99E-23 9.23E-23 8.61E-23 3.48E-23 1.86E-23
9.70E-23 7.47E-23 6.94E-23 2.55E-23 6.27E-23 6.02E-23-1.00E-01-1.00E-01
0.0000 0.2500 0.3750 1 9.35248E-23 kpt; spin; max resid(k); each
band:
9.35E-23 9.30E-23 5.01E-23 6.52E-23 5.10E-23 6.15E-23 2.05E-23 4.01E-23
4.46E-23 2.59E-23 4.59E-23 4.83E-23 3.42E-23 4.52E-23-1.00E-01-1.00E-01
0.0000 0.3750 0.5000 1 8.88829E-23 kpt; spin; max resid(k); each
band:
2.32E-23 4.29E-23 7.85E-23 3.41E-23 2.63E-23 6.40E-23 6.80E-23 2.77E-23
5.28E-23 6.82E-23 3.87E-23 8.20E-23 1.44E-23 8.89E-23-1.00E-01-1.00E-01
0.0000 0.5000 -0.3750 1 8.49682E-23 kpt; spin; max resid(k); each
band:
2.58E-23 4.51E-23 6.57E-23 3.56E-23 3.61E-23 2.10E-23 1.33E-23 2.90E-23
1.27E-23 5.53E-23 3.03E-23 6.06E-23 7.50E-23 8.50E-23-1.00E-01-1.00E-01
0.0000 -0.3750 -0.2500 1 9.77862E-23 kpt; spin; max resid(k); each
band:
3.87E-23 7.08E-23 4.01E-23 9.07E-23 7.74E-23 7.98E-23 2.06E-23 7.69E-23
1.57E-23 2.87E-23 6.24E-23 9.78E-23 8.02E-23 7.23E-23-1.00E-01-1.00E-01
0.0000 -0.2500 -0.1250 1 9.93386E-23 kpt; spin; max resid(k); each
band:
2.98E-23 4.30E-23 2.72E-23 9.48E-23 2.63E-23 9.93E-23 8.19E-23 4.14E-23
9.89E-23 3.53E-23 5.89E-23 2.54E-23 3.03E-23 4.18E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.2500 1 9.70393E-23 kpt; spin; max resid(k); each
band:
2.91E-23 4.51E-23 2.86E-23 3.99E-23 9.23E-23 8.61E-23 3.48E-23 1.87E-23
9.70E-23 7.47E-23 6.94E-23 2.55E-23 6.27E-23 6.02E-23-1.00E-01-1.00E-01
0.1250 0.1250 0.3750 1 7.84914E-23 kpt; spin; max resid(k); each
band:
6.21E-23 7.85E-23 7.61E-23 7.84E-23 3.37E-23 1.95E-23 1.02E-23 1.80E-23
1.26E-23 4.03E-23 3.82E-23 1.33E-23 7.25E-23 5.32E-23-1.00E-01-1.00E-01
0.1250 0.2500 0.5000 1 9.58252E-23 kpt; spin; max resid(k); each
band:
5.52E-23 4.77E-23 3.21E-23 8.35E-23 7.47E-23 7.84E-23 5.93E-23 9.54E-23
8.90E-23 9.58E-23 2.88E-23 4.97E-23 9.55E-23 2.67E-23-1.00E-01-1.00E-01
0.1250 0.3750 -0.3750 1 7.79124E-23 kpt; spin; max resid(k); each
band:
5.88E-23 6.91E-23 3.47E-23 3.92E-23 3.03E-23 6.23E-23 2.19E-23 3.98E-23
3.39E-23 2.47E-23 3.52E-23 7.79E-23 2.97E-23 5.08E-23-1.00E-01-1.00E-01
0.1250 0.5000 -0.2500 1 9.89868E-23 kpt; spin; max resid(k); each
band:
5.84E-23 9.90E-23 2.54E-23 9.35E-23 3.82E-23 9.02E-23 1.19E-23 7.77E-23
2.67E-23 4.02E-23 7.09E-23 1.00E-23 2.02E-23 7.16E-23-1.00E-01-1.00E-01
0.1250 -0.3750 -0.1250 1 8.66458E-23 kpt; spin; max resid(k); each
band:
8.46E-23 7.93E-23 8.66E-23 8.00E-23 5.16E-23 3.21E-23 3.71E-23 1.83E-23
4.80E-23 5.82E-23 5.00E-23 2.58E-23 1.54E-23 4.47E-23-1.00E-01-1.00E-01
0.2500 0.0000 0.3750 1 9.35272E-23 kpt; spin; max resid(k); each
band:
9.35E-23 9.30E-23 5.01E-23 6.52E-23 5.10E-23 6.15E-23 2.05E-23 4.01E-23
4.46E-23 2.59E-23 4.60E-23 4.83E-23 3.42E-23 4.52E-23-1.00E-01-1.00E-01
0.2500 0.1250 0.5000 1 9.58268E-23 kpt; spin; max resid(k); each
band:
5.52E-23 4.77E-23 3.21E-23 8.35E-23 7.47E-23 7.84E-23 5.93E-23 9.54E-23
8.90E-23 9.58E-23 2.88E-23 4.97E-23 9.55E-23 2.67E-23-1.00E-01-1.00E-01
0.2500 0.2500 -0.3750 1 9.71435E-23 kpt; spin; max resid(k); each
band:
4.91E-23 3.63E-23 9.71E-23 7.15E-23 3.18E-23 5.66E-23 6.51E-23 1.01E-23
7.49E-23 8.07E-23 6.78E-23 3.30E-23 3.69E-23 3.08E-23-1.00E-01-1.00E-01
0.2500 0.3750 -0.2500 1 7.79129E-23 kpt; spin; max resid(k); each
band:
5.88E-23 6.91E-23 3.47E-23 3.92E-23 3.03E-23 6.23E-23 2.19E-23 3.98E-23
3.39E-23 2.47E-23 3.52E-23 7.79E-23 2.97E-23 5.08E-23-1.00E-01-1.00E-01
0.2500 0.5000 -0.1250 1 9.63778E-23 kpt; spin; max resid(k); each
band:
4.43E-23 2.53E-23 7.37E-23 5.44E-23 9.64E-23 2.19E-23 6.15E-23 4.74E-23
5.46E-23 9.29E-23 4.54E-23 3.66E-23 4.25E-23 4.29E-23-1.00E-01-1.00E-01
0.3750 0.0000 0.5000 1 8.88831E-23 kpt; spin; max resid(k); each
band:
2.32E-23 4.29E-23 7.85E-23 3.41E-23 2.63E-23 6.40E-23 6.80E-23 2.77E-23
5.28E-23 6.82E-23 3.87E-23 8.20E-23 1.44E-23 8.89E-23-1.00E-01-1.00E-01
0.3750 0.1250 -0.3750 1 7.79124E-23 kpt; spin; max resid(k); each
band:
5.88E-23 6.91E-23 3.47E-23 3.92E-23 3.03E-23 6.23E-23 2.19E-23 3.98E-23
3.39E-23 2.47E-23 3.52E-23 7.79E-23 2.97E-23 5.08E-23-1.00E-01-1.00E-01
0.3750 0.2500 -0.2500 1 7.79114E-23 kpt; spin; max resid(k); each
band:
5.88E-23 6.91E-23 3.47E-23 3.92E-23 3.03E-23 6.23E-23 2.19E-23 3.98E-23
3.39E-23 2.47E-23 3.52E-23 7.79E-23 2.97E-23 5.08E-23-1.00E-01-1.00E-01
0.3750 0.3750 -0.1250 1 8.88815E-23 kpt; spin; max resid(k); each
band:
2.32E-23 4.29E-23 7.85E-23 3.41E-23 2.63E-23 6.40E-23 6.80E-23 2.77E-23
5.27E-23 6.82E-23 3.88E-23 8.20E-23 1.43E-23 8.89E-23-1.00E-01-1.00E-01
0.5000 0.0000 -0.3750 1 8.49681E-23 kpt; spin; max resid(k); each
band:
2.58E-23 4.52E-23 6.57E-23 3.56E-23 3.61E-23 2.10E-23 1.33E-23 2.90E-23
1.28E-23 5.53E-23 3.03E-23 6.06E-23 7.50E-23 8.50E-23-1.00E-01-1.00E-01
0.5000 0.1250 -0.2500 1 9.89825E-23 kpt; spin; max resid(k); each
band:
5.84E-23 9.90E-23 2.54E-23 9.35E-23 3.82E-23 9.02E-23 1.19E-23 7.77E-23
2.67E-23 4.02E-23 7.09E-23 1.00E-23 2.02E-23 7.16E-23-1.00E-01-1.00E-01
0.5000 0.2500 -0.1250 1 9.63799E-23 kpt; spin; max resid(k); each
band:
4.43E-23 2.53E-23 7.37E-23 5.44E-23 9.64E-23 2.19E-23 6.15E-23 4.74E-23
5.46E-23 9.30E-23 4.54E-23 3.66E-23 4.25E-23 4.29E-23-1.00E-01-1.00E-01
-0.3750 0.0000 -0.2500 1 9.77861E-23 kpt; spin; max resid(k); each
band:
3.87E-23 7.07E-23 4.01E-23 9.06E-23 7.74E-23 7.98E-23 2.06E-23 7.69E-23
1.57E-23 2.87E-23 6.23E-23 9.78E-23 8.02E-23 7.23E-23-1.00E-01-1.00E-01
-0.3750 0.1250 -0.1250 1 8.66429E-23 kpt; spin; max resid(k); each
band:
8.46E-23 7.93E-23 8.66E-23 8.00E-23 5.16E-23 3.21E-23 3.71E-23 1.83E-23
4.80E-23 5.82E-23 5.00E-23 2.58E-23 1.54E-23 4.47E-23-1.00E-01-1.00E-01
-0.2500 0.0000 -0.1250 1 9.93386E-23 kpt; spin; max resid(k); each
band:
2.98E-23 4.30E-23 2.72E-23 9.48E-23 2.63E-23 9.93E-23 8.19E-23 4.14E-23
9.89E-23 3.53E-23 5.89E-23 2.54E-23 3.03E-23 4.18E-23-1.00E-01-1.00E-01
0.0000 0.1250 0.0000 1 9.91244E-23 kpt; spin; max resid(k); each
band:
7.58E-23 4.59E-23 4.77E-23 9.91E-23 2.89E-23 2.17E-23 2.72E-23 5.35E-23
1.31E-23 9.48E-23 5.99E-23 3.03E-23 3.98E-23 3.00E-23-1.00E-01-1.00E-01
0.1250 0.0000 0.0000 1 9.48130E-23 kpt; spin; max resid(k); each
band:
7.58E-23 4.18E-23 5.06E-23 6.00E-23 6.30E-23 2.17E-23 2.72E-23 6.44E-23
6.45E-23 9.48E-23 6.07E-23 7.31E-23 3.98E-23 3.82E-23-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
loper3 : ek2= 3.9043694982E+01
f-sum rule ratio= 9.9807661920E-01
prteigrs : about to open file trf1_5_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 16, wtk= 0.00781, kpt= 0.0000 0.0000 -0.1250 (reduced
coord)
0.00585 -0.00217 -0.00217 -0.00007 -0.00007 -0.11109 0.64737
0.11488
0.11488 -0.08154 -0.16910 -0.16910 -0.36761 0.21193 0.21193
-0.40151
kpt# 2, nband= 16, wtk= 0.00781, kpt= 0.0000 0.0000 -0.3750 (reduced
coord)
0.00502 -0.00128 -0.00128 -0.00098 -0.00098 -0.21700 0.42954
0.06896
0.06896 0.06984 0.01534 0.01534 -0.33980 -0.15800 -0.46848
-0.46848
kpt# 3, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 -0.2500 (reduced
coord)
0.00607 -0.00266 -0.00161 -0.00081 -0.00035 -0.21666 0.51558
0.12197
0.14217 0.07325 -0.12971 -0.04499 -0.38402 -0.21040 -0.19495
-0.16771
kpt# 4, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 -0.1250 (reduced
coord)
0.00442 -0.00271 -0.00197 0.00045 -0.00008 -0.15999 0.20825
0.47571
0.09717 -0.29212 -0.19434 -0.05346 0.08764 0.11558 -0.56280
-0.56619
kpt# 5, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 -0.2500 (reduced
coord)
0.00607 -0.00266 -0.00161 -0.00081 -0.00035 -0.21666 0.51558
0.12197
0.14217 0.07325 -0.12971 -0.04499 -0.38402 -0.21040 -0.19495
-0.16771
kpt# 6, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 -0.1250 (reduced
coord)
0.00619 -0.00202 -0.00273 0.00027 -0.00077 -0.17316 0.56093
0.11924
0.16107 0.04260 -0.21272 -0.15079 -0.17640 -0.23853 -0.04736
-0.11447
kpt# 7, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 -0.1250 (reduced
coord)
0.00442 -0.00271 -0.00197 0.00045 -0.00008 -0.15999 0.20825
0.47571
0.09717 -0.29212 -0.19434 -0.05346 0.08764 0.11558 -0.56280
-0.56619
kpt# 8, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.5000 (reduced
coord)
-0.00119 0.00029 0.00004 0.00147 -0.00076 0.10044 -0.16576
-0.08667
0.03833 -0.01698 0.03183 -0.07911 0.39482 0.03002 -0.30166
0.13024
kpt# 9, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 -0.3750 (reduced
coord)
0.00237 -0.00128 -0.00168 0.00220 -0.00207 -0.09954 0.14587
-0.03965
0.12444 0.10013 0.07014 -0.16537 0.03118 -0.03030 -0.53708
0.04577
kpt# 10, nband= 16, wtk= 0.00781, kpt= 0.0000 0.3750 -0.2500 (reduced
coord)
0.00321 -0.00252 -0.00383 0.00325 -0.00119 -0.15069 0.05375
0.26370
0.17059 0.12227 -0.31695 -0.47120 0.14295 0.39209 -0.08225
-0.76281
kpt# 11, nband= 16, wtk= 0.00781, kpt= 0.0000 0.5000 -0.1250 (reduced
coord)
0.00131 -0.00155 -0.00308 0.00306 -0.00066 -0.04589 -0.09173
0.39598
0.15341 -0.29302 -0.00213 -0.35680 0.48844 -0.11446 -0.01114
-0.20391
kpt# 12, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.5000 (reduced
coord)
-0.00119 0.00029 0.00004 0.00147 -0.00076 0.10044 -0.16576
-0.08667
0.03833 -0.01698 0.03183 -0.07911 0.39482 0.03002 -0.30166
0.13024
kpt# 13, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 -0.3750 (reduced
coord)
0.00119 -0.00029 -0.00004 -0.00147 0.00076 -0.10044 0.16576
0.08667
-0.03833 0.01698 -0.03183 0.07911 -0.39482 -0.03002 0.30166
-0.13024
kpt# 14, nband= 16, wtk= 0.00781, kpt= 0.1250 0.2500 -0.2500 (reduced
coord)
0.00276 -0.00041 -0.00164 -0.00112 0.00041 -0.20230 0.34099
0.10132
0.11037 0.01547 -0.01714 -0.30062 -0.14064 -0.24671 0.31165
-0.06433
kpt# 15, nband= 16, wtk= 0.00781, kpt= 0.1250 0.3750 -0.1250 (reduced
coord)
0.00279 -0.00106 -0.00335 0.00043 0.00066 -0.17817 0.14467
0.35332
0.15385 -0.29657 -0.02576 0.10140 -0.46352 0.18155 0.32515
-0.47609
kpt# 16, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 -0.3750 (reduced
coord)
0.00237 -0.00128 -0.00168 0.00220 -0.00207 -0.09954 0.14587
-0.03965
0.12444 0.10013 0.07014 -0.16537 0.03118 -0.03030 -0.53708
0.04577
kpt# 17, nband= 16, wtk= 0.00781, kpt= 0.2500 0.1250 -0.2500 (reduced
coord)
0.00276 -0.00041 -0.00164 -0.00112 0.00041 -0.20230 0.34099
0.10132
0.11037 0.01547 -0.01714 -0.30062 -0.14064 -0.24671 0.31165
-0.06433
kpt# 18, nband= 16, wtk= 0.00781, kpt= 0.2500 0.2500 -0.1250 (reduced
coord)
0.00335 -0.00080 -0.00195 -0.00021 -0.00037 -0.20443 0.37863
0.25374
0.05271 -0.08121 -0.19354 0.09967 -0.03134 -0.65496 -0.27738
0.12509
kpt# 19, nband= 16, wtk= 0.00781, kpt= 0.3750 0.0000 -0.2500 (reduced
coord)
0.00321 -0.00252 -0.00383 0.00325 -0.00119 -0.15069 0.05375
0.26370
0.17059 0.12227 -0.31695 -0.47120 0.14295 0.39209 -0.08225
-0.76281
kpt# 20, nband= 16, wtk= 0.00781, kpt= 0.3750 0.1250 -0.1250 (reduced
coord)
0.00279 -0.00106 -0.00335 0.00043 0.00066 -0.17817 0.14467
0.35332
0.15385 -0.29657 -0.02576 0.10140 -0.46352 0.18155 0.32515
-0.47609
kpt# 21, nband= 16, wtk= 0.00781, kpt= 0.5000 0.0000 -0.1250 (reduced
coord)
0.00131 -0.00155 -0.00308 0.00306 -0.00066 -0.04589 -0.09173
0.39598
0.15341 -0.29302 -0.00213 -0.35680 0.48844 -0.11446 -0.01114
-0.20391
kpt# 22, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.2500 (reduced
coord)
-0.00619 0.00202 0.00273 -0.00027 0.00077 0.17316 -0.56093
-0.11924
-0.16107 -0.04260 0.21272 0.15079 0.17640 0.23853 0.04736
0.11447
kpt# 23, nband= 16, wtk= 0.00781, kpt= 0.0000 0.2500 0.3750 (reduced
coord)
-0.00335 0.00080 0.00195 0.00021 0.00037 0.20443 -0.37863
-0.25374
-0.05271 0.08121 0.19354 -0.09967 0.03134 0.65496 0.27738
-0.12509
kpt# 24, nband= 16, wtk= 0.00781, kpt= 0.0000 0.3750 0.5000 (reduced
coord)
0.00052 -0.00154 0.00013 0.00150 -0.00086 0.13019 -0.14174
-0.27102
0.02449 0.06082 0.40038 -0.12009 -0.12900 -0.13382 -0.29091
0.02660
kpt# 25, nband= 16, wtk= 0.00781, kpt= 0.0000 0.5000 -0.3750 (reduced
coord)
0.00380 -0.00369 -0.00245 0.00264 -0.00139 -0.09708 0.14422
-0.16551
0.09704 0.11382 0.52587 -0.68376 -0.56674 -0.03108 -0.08209
-0.00403
kpt# 26, nband= 16, wtk= 0.00781, kpt= 0.0000 -0.3750 -0.2500 (reduced
coord)
0.00534 -0.00465 -0.00373 0.00322 -0.00131 -0.10142 0.09129
0.04916
0.15205 0.24407 0.42659 -0.60972 -0.50032 0.05707 -0.09431
-0.63285
kpt# 27, nband= 16, wtk= 0.00781, kpt= 0.0000 -0.2500 -0.1250 (reduced
coord)
0.00405 -0.00305 -0.00246 0.00232 -0.00123 -0.03756 -0.07266
0.16419
0.23226 -0.09543 0.16734 -0.31841 -0.02503 0.22313 -0.28660
-0.42910
kpt# 28, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.2500 (reduced
coord)
-0.00619 0.00202 0.00273 -0.00027 0.00077 0.17316 -0.56093
-0.11924
-0.16107 -0.04260 0.21272 0.15079 0.17640 0.23853 0.04736
0.11447
kpt# 29, nband= 16, wtk= 0.00781, kpt= 0.1250 0.1250 0.3750 (reduced
coord)
-0.00607 0.00266 0.00161 0.00081 0.00035 0.21666 -0.51558
-0.12197
-0.14217 -0.07325 0.12971 0.04499 0.38402 0.21040 0.19495
0.16771
kpt# 30, nband= 16, wtk= 0.00781, kpt= 0.1250 0.2500 0.5000 (reduced
coord)
-0.00276 0.00041 0.00164 0.00112 -0.00041 0.20230 -0.34099
-0.10132
-0.11037 -0.01547 0.01714 0.30062 0.14064 0.24671 -0.31165
0.06433
kpt# 31, nband= 16, wtk= 0.00781, kpt= 0.1250 0.3750 -0.3750 (reduced
coord)
0.00100 -0.00145 -0.00012 0.00168 -0.00138 0.06231 -0.06329
-0.14330
0.03576 0.07698 0.44301 0.00829 -0.49808 -0.14600 -0.49624
0.46268
kpt# 32, nband= 16, wtk= 0.00781, kpt= 0.1250 0.5000 -0.2500 (reduced
coord)
0.00318 -0.00307 -0.00245 0.00275 -0.00143 -0.08834 0.06114
-0.02970
0.17982 0.13222 0.44250 -0.44106 -0.06144 -0.59281 0.02948
-0.10561
kpt# 33, nband= 16, wtk= 0.00781, kpt= 0.1250 -0.3750 -0.1250 (reduced
coord)
0.00281 -0.00219 -0.00361 0.00340 -0.00141 -0.04976 -0.07099
0.13852
0.24074 -0.12002 -0.04338 0.37328 -0.39016 -0.05176 -0.31050
-0.25465
kpt# 34, nband= 16, wtk= 0.00781, kpt= 0.2500 0.0000 0.3750 (reduced
coord)
-0.00335 0.00080 0.00195 0.00021 0.00037 0.20443 -0.37863
-0.25374
-0.05271 0.08121 0.19354 -0.09967 0.03134 0.65496 0.27738
-0.12509
kpt# 35, nband= 16, wtk= 0.00781, kpt= 0.2500 0.1250 0.5000 (reduced
coord)
-0.00276 0.00041 0.00164 0.00112 -0.00041 0.20230 -0.34099
-0.10132
-0.11037 -0.01547 0.01714 0.30062 0.14064 0.24671 -0.31165
0.06433
kpt# 36, nband= 16, wtk= 0.00781, kpt= 0.2500 0.2500 -0.3750 (reduced
coord)
-0.00237 0.00128 0.00168 -0.00220 0.00207 0.09954 -0.14587
0.03965
-0.12444 -0.10013 -0.07014 0.16537 -0.03118 0.03030 0.53708
-0.04577
kpt# 37, nband= 16, wtk= 0.00781, kpt= 0.2500 0.3750 -0.2500 (reduced
coord)
-0.00100 0.00145 0.00012 -0.00168 0.00138 -0.06231 0.06329
0.14330
-0.03576 -0.07698 -0.44301 -0.00829 0.49808 0.14600 0.49624
-0.46268
kpt# 38, nband= 16, wtk= 0.00781, kpt= 0.2500 0.5000 -0.1250 (reduced
coord)
0.00048 0.00055 -0.00200 -0.00013 0.00073 -0.10608 0.06471
0.04817
0.25384 -0.43952 -0.00253 0.14335 0.48024 -0.42483 -0.11960
0.00693
kpt# 39, nband= 16, wtk= 0.00781, kpt= 0.3750 0.0000 0.5000 (reduced
coord)
0.00052 -0.00154 0.00013 0.00150 -0.00086 0.13019 -0.14174
-0.27102
0.02449 0.06082 0.40038 -0.12009 -0.12900 -0.13382 -0.29091
0.02660
kpt# 40, nband= 16, wtk= 0.00781, kpt= 0.3750 0.1250 -0.3750 (reduced
coord)
0.00100 -0.00145 -0.00012 0.00168 -0.00138 0.06231 -0.06329
-0.14330
0.03576 0.07698 0.44301 0.00829 -0.49808 -0.14600 -0.49624
0.46268
kpt# 41, nband= 16, wtk= 0.00781, kpt= 0.3750 0.2500 -0.2500 (reduced
coord)
-0.00100 0.00145 0.00012 -0.00168 0.00138 -0.06231 0.06329
0.14330
-0.03576 -0.07698 -0.44301 -0.00829 0.49808 0.14600 0.49624
-0.46268
kpt# 42, nband= 16, wtk= 0.00781, kpt= 0.3750 0.3750 -0.1250 (reduced
coord)
-0.00052 0.00154 -0.00013 -0.00150 0.00086 -0.13019 0.14174
0.27102
-0.02449 -0.06082 -0.40038 0.12009 0.12900 0.13382 0.29091
-0.02660
kpt# 43, nband= 16, wtk= 0.00781, kpt= 0.5000 0.0000 -0.3750 (reduced
coord)
0.00380 -0.00369 -0.00245 0.00264 -0.00139 -0.09708 0.14422
-0.16551
0.09704 0.11382 0.52587 -0.68376 -0.56674 -0.03108 -0.08209
-0.00403
kpt# 44, nband= 16, wtk= 0.00781, kpt= 0.5000 0.1250 -0.2500 (reduced
coord)
0.00318 -0.00307 -0.00245 0.00275 -0.00143 -0.08834 0.06114
-0.02970
0.17982 0.13222 0.44250 -0.44106 -0.06144 -0.59281 0.02948
-0.10561
kpt# 45, nband= 16, wtk= 0.00781, kpt= 0.5000 0.2500 -0.1250 (reduced
coord)
0.00048 0.00055 -0.00200 -0.00013 0.00073 -0.10608 0.06471
0.04817
0.25384 -0.43952 -0.00253 0.14335 0.48024 -0.42483 -0.11960
0.00693
kpt# 46, nband= 16, wtk= 0.00781, kpt= -0.3750 0.0000 -0.2500 (reduced
coord)
0.00534 -0.00465 -0.00373 0.00322 -0.00131 -0.10142 0.09129
0.04916
0.15205 0.24407 0.42659 -0.60972 -0.50032 0.05707 -0.09431
-0.63285
kpt# 47, nband= 16, wtk= 0.00781, kpt= -0.3750 0.1250 -0.1250 (reduced
coord)
0.00281 -0.00219 -0.00361 0.00340 -0.00141 -0.04976 -0.07099
0.13852
0.24074 -0.12002 -0.04338 0.37328 -0.39016 -0.05176 -0.31050
-0.25465
kpt# 48, nband= 16, wtk= 0.00781, kpt= -0.2500 0.0000 -0.1250 (reduced
coord)
0.00405 -0.00305 -0.00246 0.00232 -0.00123 -0.03756 -0.07266
0.16419
0.23226 -0.09543 0.16734 -0.31841 -0.02503 0.22313 -0.28660
-0.42910
kpt# 49, nband= 16, wtk= 0.00781, kpt= 0.0000 0.1250 0.0000 (reduced
coord)
0.00195 -0.00072 -0.00072 -0.00002 -0.00002 -0.03703 0.21579
0.03829
0.03829 -0.02718 -0.05637 -0.05637 -0.12254 0.07064 0.07064
-0.13384
kpt# 50, nband= 16, wtk= 0.00781, kpt= 0.1250 0.0000 0.0000 (reduced
coord)
0.00195 -0.00072 -0.00072 -0.00002 -0.00002 -0.03703 0.21579
0.03829
0.03829 -0.02718 -0.05637 -0.05637 -0.12254 0.07064 0.07064
-0.13384
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= 3.75012062E+01 eigvalue= 2.99594873E+00 local=
2.80416421E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -3.89685991E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 8.60982049E+00 enl0= -4.69028157E+00 enl1=
-5.04256215E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.46971103E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4469711029E+02 Ha. Also 2DEtotal= -0.121627022546E+04 eV
( non-var. 2DEtotal : -4.4697110287E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.2250000 5.2250000 G(1)= -0.0956938 0.0956938
0.0956938
R(2)= 5.2250000 0.0000000 5.2250000 G(2)= 0.0956938 -0.0956938
0.0956938
R(3)= 5.2250000 5.2250000 0.0000000 G(3)= 0.0956938 0.0956938
-0.0956938
Unit cell volume ucvol= 2.8529153E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 50.000 => boxcut(ratio)= 2.04075
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- 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= 1
2) idir= 1 ipert= 2
3) idir= 1 ipert= 4
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 5 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 6 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 7 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 8 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 9 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 10 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 11 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 12 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 13 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 15 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 18 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 19 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 20 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 21 4832
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 23 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 24 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 25 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 26 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 27 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 28 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 29 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 30 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 33 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 34 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 35 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 36 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 37 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 39 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 40 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 41 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 42 4822
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 43 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 44 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 45 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 46 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 47 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 49 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 50 4814
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 5 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 6 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 7 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 8 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 9 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 10 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 11 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 12 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 13 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 15 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 18 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 19 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 20 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 21 4832
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 23 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 24 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 25 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 26 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 27 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 28 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 29 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 30 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 33 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 34 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 35 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 36 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 37 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 39 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 40 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 41 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 42 4822
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 43 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 44 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 45 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 46 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 47 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 49 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 50 4814
- newkpt : prtvol=0 or 1, do not print more k-points.
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 1.800000E+01 and 1.800000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 16 bands with npw= 4822 for ikpt= 1
P newkpt: treating 16 bands with npw= 4810 for ikpt= 2
P newkpt: treating 16 bands with npw= 4814 for ikpt= 3
P newkpt: treating 16 bands with npw= 4814 for ikpt= 4
P newkpt: treating 16 bands with npw= 4820 for ikpt= 5
P newkpt: treating 16 bands with npw= 4814 for ikpt= 6
P newkpt: treating 16 bands with npw= 4812 for ikpt= 7
P newkpt: treating 16 bands with npw= 4822 for ikpt= 8
P newkpt: treating 16 bands with npw= 4812 for ikpt= 9
P newkpt: treating 16 bands with npw= 4812 for ikpt= 10
P newkpt: treating 16 bands with npw= 4821 for ikpt= 11
P newkpt: treating 16 bands with npw= 4821 for ikpt= 12
P newkpt: treating 16 bands with npw= 4822 for ikpt= 13
P newkpt: treating 16 bands with npw= 4821 for ikpt= 14
P newkpt: treating 16 bands with npw= 4801 for ikpt= 15
P newkpt: treating 16 bands with npw= 4822 for ikpt= 16
P newkpt: treating 16 bands with npw= 4821 for ikpt= 17
P newkpt: treating 16 bands with npw= 4812 for ikpt= 18
P newkpt: treating 16 bands with npw= 4820 for ikpt= 19
P newkpt: treating 16 bands with npw= 4801 for ikpt= 20
P newkpt: treating 16 bands with npw= 4832 for ikpt= 21
P newkpt: treating 16 bands with npw= 4820 for ikpt= 22
P newkpt: treating 16 bands with npw= 4814 for ikpt= 23
P newkpt: treating 16 bands with npw= 4821 for ikpt= 24
P newkpt: treating 16 bands with npw= 4814 for ikpt= 25
P newkpt: treating 16 bands with npw= 4814 for ikpt= 26
P newkpt: treating 16 bands with npw= 4821 for ikpt= 27
P newkpt: treating 16 bands with npw= 4801 for ikpt= 28
P newkpt: treating 16 bands with npw= 4821 for ikpt= 29
P newkpt: treating 16 bands with npw= 4822 for ikpt= 30
P newkpt: treating 16 bands with npw= 4814 for ikpt= 31
P newkpt: treating 16 bands with npw= 4814 for ikpt= 32
P newkpt: treating 16 bands with npw= 4832 for ikpt= 33
P newkpt: treating 16 bands with npw= 4814 for ikpt= 34
P newkpt: treating 16 bands with npw= 4814 for ikpt= 35
P newkpt: treating 16 bands with npw= 4832 for ikpt= 36
P newkpt: treating 16 bands with npw= 4832 for ikpt= 37
P newkpt: treating 16 bands with npw= 4814 for ikpt= 38
P newkpt: treating 16 bands with npw= 4801 for ikpt= 39
P newkpt: treating 16 bands with npw= 4820 for ikpt= 40
P newkpt: treating 16 bands with npw= 4822 for ikpt= 41
P newkpt: treating 16 bands with npw= 4822 for ikpt= 42
P newkpt: treating 16 bands with npw= 4820 for ikpt= 43
P newkpt: treating 16 bands with npw= 4801 for ikpt= 44
P newkpt: treating 16 bands with npw= 4832 for ikpt= 45
P newkpt: treating 16 bands with npw= 4832 for ikpt= 46
P newkpt: treating 16 bands with npw= 4801 for ikpt= 47
P newkpt: treating 16 bands with npw= 4820 for ikpt= 48
P newkpt: treating 16 bands with npw= 4820 for ikpt= 49
P newkpt: treating 16 bands with npw= 4814 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 3758.8519470120 -4.550E+04 1.109E+02 1.587E+07
ETOT 2 957.28537117222 -2.802E+03 9.936E+00 3.033E+06
ETOT 3 19.146684300796 -9.381E+02 1.160E+00 9.883E+04
ETOT 4 5.5009727332235 -1.365E+01 2.530E-02 6.282E+03
ETOT 5 4.5053772056362 -9.956E-01 2.595E-03 1.018E+02
ETOT 6 4.4983315982553 -7.046E-03 9.603E-05 5.155E+00
ETOT 7 4.4974626388084 -8.690E-04 1.280E-06 4.670E+00
ETOT 8 4.4971293649450 -3.333E-04 1.708E-06 5.319E-01
ETOT 9 4.4971017328007 -2.763E-05 2.699E-07 6.982E-02
ETOT 10 4.4970982510294 -3.482E-06 3.817E-08 1.441E-02
ETOT 11 4.4970983898474 1.388E-07 2.505E-10 1.858E-02
ETOT 12 4.4970974785774 -9.113E-07 1.448E-08 2.711E-03
ETOT 13 4.4970973248000 -1.538E-07 8.359E-09 1.045E-04
ETOT 14 4.4970973181352 -6.665E-09 6.164E-11 8.830E-06
ETOT 15 4.4970973175895 -5.457E-10 1.025E-11 5.730E-07
ETOT 16 4.4970973175240 -6.548E-11 2.460E-13 5.618E-08
ETOT 17 4.4970973174804 -4.366E-11 3.489E-14 8.059E-09
ETOT 18 4.4970973176041 1.237E-10 9.124E-15 1.223E-09
ETOT 19 4.4970973175313 -7.276E-11 7.205E-16 3.677E-11
At SCF step 19 vres2 = 3.68E-11 < tolvrs= 1.00E-09 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
-open ddk wf file :trf1_5o_DS2_1WF8
-open ddk wf file :trf1_5o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.2500E-02; max= 7.2053E-16
0.0000 0.0000 -0.1250 1 3.14683E-16 kpt; spin; max resid(k); each
band:
2.28E-17 4.20E-17 3.96E-17 1.82E-17 3.96E-17 3.79E-18 3.36E-17 1.02E-17
1.32E-17 8.34E-17 1.27E-16 4.47E-17 2.01E-16 3.15E-16-1.00E-01-1.00E-01
0.0000 0.0000 -0.3750 1 1.12308E-16 kpt; spin; max resid(k); each
band:
2.08E-17 3.94E-17 3.97E-17 1.28E-17 8.64E-17 2.72E-18 3.95E-17 3.12E-17
1.35E-17 2.70E-17 2.80E-17 3.87E-17 1.12E-16 6.98E-17-1.00E-01-1.00E-01
0.0000 0.1250 -0.2500 1 3.17820E-16 kpt; spin; max resid(k); each
band:
1.64E-17 3.92E-17 4.30E-17 7.31E-17 1.37E-17 2.37E-18 2.99E-17 3.59E-17
1.43E-17 1.88E-17 3.84E-17 8.78E-17 5.99E-17 3.18E-16-1.00E-01-1.00E-01
0.1250 0.0000 -0.2500 1 1.48750E-16 kpt; spin; max resid(k); each
band:
2.91E-17 3.47E-17 3.38E-17 2.91E-17 4.57E-17 6.46E-18 4.47E-17 4.51E-17
3.86E-17 1.92E-17 3.19E-17 4.33E-17 7.10E-17 1.49E-16-1.00E-01-1.00E-01
0.1250 0.1250 -0.1250 1 2.89638E-16 kpt; spin; max resid(k); each
band:
2.10E-17 3.87E-17 3.77E-17 4.47E-17 2.31E-17 6.87E-18 3.76E-17 4.18E-17
4.87E-17 1.97E-17 1.13E-16 4.21E-17 5.19E-17 2.90E-16-1.00E-01-1.00E-01
0.2500 0.0000 -0.1250 1 1.30049E-16 kpt; spin; max resid(k); each
band:
4.73E-17 2.91E-17 2.68E-17 3.20E-17 3.28E-17 9.40E-18 1.79E-17 3.94E-17
3.99E-17 2.56E-17 3.67E-17 9.58E-17 5.15E-17 1.30E-16-1.00E-01-1.00E-01
0.0000 0.1250 0.5000 1 1.18513E-16 kpt; spin; max resid(k); each
band:
2.18E-17 3.70E-17 4.17E-17 1.31E-17 8.30E-17 4.32E-18 4.92E-17 2.66E-17
1.13E-17 2.86E-17 3.76E-17 7.68E-17 1.19E-16 1.13E-16-1.00E-01-1.00E-01
0.0000 0.2500 -0.3750 1 7.02589E-17 kpt; spin; max resid(k); each
band:
2.43E-17 3.28E-17 5.28E-17 1.67E-17 5.69E-17 2.20E-18 5.24E-17 2.59E-17
1.76E-17 5.32E-17 3.85E-17 4.54E-17 6.10E-17 7.03E-17-1.00E-01-1.00E-01
0.1250 0.0000 0.5000 1 2.14171E-16 kpt; spin; max resid(k); each
band:
1.94E-17 3.97E-17 4.18E-17 8.17E-17 2.84E-17 5.71E-18 5.75E-17 6.13E-17
3.84E-17 1.34E-17 3.22E-17 4.78E-17 7.06E-17 2.14E-16-1.00E-01-1.00E-01
0.1250 0.1250 -0.3750 1 2.14283E-16 kpt; spin; max resid(k); each
band:
1.94E-17 3.97E-17 4.18E-17 8.17E-17 2.84E-17 5.72E-18 5.75E-17 6.12E-17
3.84E-17 1.34E-17 3.22E-17 4.78E-17 7.06E-17 2.14E-16-1.00E-01-1.00E-01
0.1250 0.2500 -0.2500 1 3.90118E-16 kpt; spin; max resid(k); each
band:
2.03E-17 4.42E-17 3.69E-17 4.56E-17 2.61E-17 5.43E-18 3.83E-17 3.89E-17
5.02E-17 1.51E-17 2.13E-17 5.46E-17 5.58E-17 3.90E-16-1.00E-01-1.00E-01
0.1250 0.3750 -0.1250 1 3.90175E-16 kpt; spin; max resid(k); each
band:
2.03E-17 4.42E-17 3.69E-17 4.56E-17 2.61E-17 5.42E-18 3.83E-17 3.89E-17
5.02E-17 1.51E-17 2.13E-17 5.46E-17 5.58E-17 3.90E-16-1.00E-01-1.00E-01
0.2500 0.0000 -0.3750 1 1.12496E-16 kpt; spin; max resid(k); each
band:
2.67E-17 4.02E-17 3.65E-17 5.48E-17 2.59E-17 3.46E-18 3.24E-17 6.90E-17
3.39E-17 1.10E-16 2.29E-17 4.33E-17 8.45E-17 1.12E-16-1.00E-01-1.00E-01
0.2500 0.1250 -0.2500 1 2.32305E-16 kpt; spin; max resid(k); each
band:
2.03E-17 3.16E-17 4.59E-17 5.95E-17 2.50E-17 6.72E-18 2.50E-17 6.04E-17
3.46E-17 2.93E-17 4.60E-17 1.18E-16 3.72E-17 2.32E-16-1.00E-01-1.00E-01
0.2500 0.2500 -0.1250 1 2.56243E-16 kpt; spin; max resid(k); each
band:
2.14E-17 3.44E-17 3.80E-17 5.15E-17 2.33E-17 6.33E-18 3.67E-17 4.31E-17
3.67E-17 1.13E-16 1.21E-16 9.81E-18 6.47E-17 2.56E-16-1.00E-01-1.00E-01
0.3750 0.0000 -0.2500 1 6.32964E-17 kpt; spin; max resid(k); each
band:
3.38E-17 3.78E-17 2.99E-17 4.07E-17 3.03E-17 4.60E-18 4.98E-17 4.47E-17
2.88E-17 3.06E-17 4.95E-17 5.17E-17 5.33E-17 6.33E-17-1.00E-01-1.00E-01
0.3750 0.1250 -0.1250 1 1.34936E-16 kpt; spin; max resid(k); each
band:
2.85E-17 2.54E-17 4.01E-17 3.63E-17 2.99E-17 8.50E-18 5.40E-17 2.95E-17
3.67E-17 2.92E-17 8.52E-17 5.42E-17 7.42E-17 1.35E-16-1.00E-01-1.00E-01
0.5000 0.0000 -0.1250 1 7.02944E-16 kpt; spin; max resid(k); each
band:
5.82E-17 2.52E-17 2.65E-17 3.82E-17 3.56E-17 6.06E-18 4.05E-17 4.61E-17
1.54E-17 3.75E-17 4.17E-17 6.34E-17 7.89E-17 7.03E-16-1.00E-01-1.00E-01
0.0000 0.1250 0.2500 1 1.51124E-16 kpt; spin; max resid(k); each
band:
4.05E-17 1.45E-17 3.95E-17 1.84E-17 4.48E-17 6.49E-18 4.93E-17 1.26E-17
1.33E-17 1.98E-17 1.51E-16 4.83E-17 7.63E-17 2.60E-17-1.00E-01-1.00E-01
0.0000 0.2500 0.3750 1 1.24899E-16 kpt; spin; max resid(k); each
band:
4.12E-17 9.99E-18 4.35E-17 2.25E-17 4.70E-17 7.25E-18 1.12E-17 7.06E-18
4.61E-17 3.40E-17 1.25E-16 5.51E-17 7.45E-17 4.50E-17-1.00E-01-1.00E-01
0.0000 0.3750 0.5000 1 3.41700E-16 kpt; spin; max resid(k); each
band:
2.88E-17 1.21E-17 6.01E-17 2.32E-17 3.89E-17 2.00E-17 1.15E-17 1.04E-17
3.64E-17 2.64E-17 1.24E-16 4.34E-17 1.44E-16 3.42E-16-1.00E-01-1.00E-01
0.1250 0.0000 0.2500 1 2.89644E-16 kpt; spin; max resid(k); each
band:
2.10E-17 3.87E-17 3.77E-17 4.47E-17 2.31E-17 6.87E-18 3.76E-17 4.18E-17
4.87E-17 1.97E-17 1.13E-16 4.21E-17 5.19E-17 2.90E-16-1.00E-01-1.00E-01
0.1250 0.1250 0.3750 1 1.48747E-16 kpt; spin; max resid(k); each
band:
2.90E-17 3.47E-17 3.38E-17 2.91E-17 4.57E-17 6.46E-18 4.47E-17 4.51E-17
3.86E-17 1.92E-17 3.19E-17 4.34E-17 7.10E-17 1.49E-16-1.00E-01-1.00E-01
0.1250 0.2500 0.5000 1 1.51690E-16 kpt; spin; max resid(k); each
band:
3.12E-17 3.33E-17 3.59E-17 1.88E-17 5.81E-17 8.76E-18 4.40E-17 4.09E-17
3.81E-17 1.18E-17 4.31E-17 6.09E-17 7.33E-17 1.52E-16-1.00E-01-1.00E-01
0.1250 0.3750 -0.3750 1 1.57136E-16 kpt; spin; max resid(k); each
band:
2.70E-17 3.37E-17 4.26E-17 2.14E-17 4.38E-17 3.79E-18 1.05E-17 2.13E-17
5.49E-17 8.22E-17 4.30E-17 5.74E-17 1.02E-16 1.57E-16-1.00E-01-1.00E-01
0.1250 0.5000 -0.2500 1 1.57112E-16 kpt; spin; max resid(k); each
band:
2.70E-17 3.37E-17 4.26E-17 2.14E-17 4.38E-17 3.79E-18 1.04E-17 2.13E-17
5.49E-17 8.22E-17 4.30E-17 5.74E-17 1.02E-16 1.57E-16-1.00E-01-1.00E-01
0.1250 -0.3750 -0.1250 1 1.51676E-16 kpt; spin; max resid(k); each
band:
3.12E-17 3.32E-17 3.59E-17 1.88E-17 5.81E-17 8.76E-18 4.40E-17 4.09E-17
3.81E-17 1.18E-17 4.31E-17 6.09E-17 7.33E-17 1.52E-16-1.00E-01-1.00E-01
0.2500 0.0000 0.3750 1 2.56273E-16 kpt; spin; max resid(k); each
band:
2.14E-17 3.44E-17 3.80E-17 5.15E-17 2.33E-17 6.33E-18 3.67E-17 4.32E-17
3.67E-17 1.13E-16 1.21E-16 9.81E-18 6.47E-17 2.56E-16-1.00E-01-1.00E-01
0.2500 0.1250 0.5000 1 2.32303E-16 kpt; spin; max resid(k); each
band:
2.02E-17 3.16E-17 4.59E-17 5.95E-17 2.50E-17 6.72E-18 2.50E-17 6.04E-17
3.46E-17 2.93E-17 4.60E-17 1.18E-16 3.72E-17 2.32E-16-1.00E-01-1.00E-01
0.2500 0.2500 -0.3750 1 1.12476E-16 kpt; spin; max resid(k); each
band:
2.67E-17 4.02E-17 3.66E-17 5.48E-17 2.59E-17 3.46E-18 3.24E-17 6.90E-17
3.39E-17 1.10E-16 2.29E-17 4.33E-17 8.45E-17 1.12E-16-1.00E-01-1.00E-01
0.2500 0.3750 -0.2500 1 1.63212E-16 kpt; spin; max resid(k); each
band:
2.34E-17 4.38E-17 3.51E-17 3.70E-17 2.73E-17 4.06E-18 8.95E-18 4.05E-17
3.49E-17 1.12E-16 3.17E-17 4.95E-17 1.21E-16 1.63E-16-1.00E-01-1.00E-01
0.2500 0.5000 -0.1250 1 1.63220E-16 kpt; spin; max resid(k); each
band:
2.34E-17 4.38E-17 3.51E-17 3.70E-17 2.73E-17 4.06E-18 8.95E-18 4.05E-17
3.49E-17 1.12E-16 3.17E-17 4.95E-17 1.21E-16 1.63E-16-1.00E-01-1.00E-01
0.3750 0.0000 0.5000 1 3.38265E-16 kpt; spin; max resid(k); each
band:
1.91E-17 4.20E-17 3.53E-17 5.00E-17 2.20E-17 6.63E-18 3.59E-17 3.20E-17
2.92E-17 1.21E-16 1.14E-16 2.09E-17 1.52E-16 3.38E-16-1.00E-01-1.00E-01
0.3750 0.1250 -0.3750 1 1.27823E-16 kpt; spin; max resid(k); each
band:
1.76E-17 2.21E-17 5.72E-17 4.66E-17 2.19E-17 4.00E-18 2.52E-17 5.95E-17
3.76E-17 9.92E-17 3.48E-17 1.28E-16 1.98E-17 1.27E-16-1.00E-01-1.00E-01
0.3750 0.2500 -0.2500 1 1.27756E-16 kpt; spin; max resid(k); each
band:
1.76E-17 2.21E-17 5.72E-17 4.66E-17 2.19E-17 4.00E-18 2.52E-17 5.95E-17
3.76E-17 9.92E-17 3.48E-17 1.28E-16 1.98E-17 1.27E-16-1.00E-01-1.00E-01
0.3750 0.3750 -0.1250 1 3.38236E-16 kpt; spin; max resid(k); each
band:
1.91E-17 4.20E-17 3.53E-17 5.00E-17 2.20E-17 6.63E-18 3.59E-17 3.20E-17
2.92E-17 1.21E-16 1.14E-16 2.09E-17 1.52E-16 3.38E-16-1.00E-01-1.00E-01
0.5000 0.0000 -0.3750 1 2.36096E-16 kpt; spin; max resid(k); each
band:
2.20E-17 3.46E-17 3.30E-17 5.63E-17 2.46E-17 6.01E-18 4.08E-17 3.10E-17
1.46E-17 9.08E-17 1.31E-16 9.40E-17 1.64E-16 2.36E-16-1.00E-01-1.00E-01
0.5000 0.1250 -0.2500 1 1.88327E-16 kpt; spin; max resid(k); each
band:
2.37E-17 2.59E-17 4.90E-17 5.23E-17 2.53E-17 5.00E-18 4.33E-17 2.83E-17
4.63E-17 7.83E-17 4.21E-17 1.32E-16 6.21E-17 1.88E-16-1.00E-01-1.00E-01
-0.3750 0.0000 -0.2500 1 1.35421E-16 kpt; spin; max resid(k); each
band:
3.45E-17 3.15E-17 3.10E-17 3.81E-17 2.70E-17 1.01E-17 1.46E-17 4.10E-17
2.68E-17 3.58E-17 1.35E-16 6.51E-17 8.44E-17 8.26E-17-1.00E-01-1.00E-01
-0.2500 0.0000 -0.1250 1 1.68718E-16 kpt; spin; max resid(k); each
band:
4.39E-17 2.78E-17 3.21E-17 3.55E-17 2.57E-17 1.17E-17 1.59E-17 3.97E-17
3.48E-17 5.34E-17 1.57E-16 4.85E-17 4.56E-17 1.69E-16-1.00E-01-1.00E-01
0.1250 0.0000 0.0000 1 7.20503E-16 kpt; spin; max resid(k); each
band:
5.56E-17 2.33E-17 3.10E-17 2.05E-17 3.60E-17 1.15E-17 1.41E-17 1.23E-17
1.95E-17 2.14E-16 1.24E-16 6.13E-17 3.78E-17 7.21E-16-1.00E-01-1.00E-01
0.1250 0.1250 0.1250 1 7.20527E-16 kpt; spin; max resid(k); each
band:
5.56E-17 2.33E-17 3.10E-17 2.05E-17 3.60E-17 1.15E-17 1.41E-17 1.23E-17
1.95E-17 2.14E-16 1.24E-16 6.13E-17 3.78E-17 7.21E-16-1.00E-01-1.00E-01
0.1250 0.2500 0.2500 1 9.92504E-17 kpt; spin; max resid(k); each
band:
4.80E-17 4.44E-17 6.90E-18 2.32E-17 3.82E-17 1.12E-17 1.75E-17 8.22E-18
1.75E-17 4.77E-17 9.93E-17 6.86E-17 6.16E-17 7.55E-17-1.00E-01-1.00E-01
0.1250 0.3750 0.3750 1 1.13199E-16 kpt; spin; max resid(k); each
band:
4.33E-17 4.30E-17 5.91E-18 2.81E-17 4.11E-17 7.36E-18 1.35E-17 6.29E-17
8.45E-18 1.13E-16 7.99E-17 5.22E-17 1.73E-17 9.49E-17-1.00E-01-1.00E-01
0.1250 0.5000 0.5000 1 1.94479E-16 kpt; spin; max resid(k); each
band:
2.77E-17 4.77E-17 4.44E-18 2.91E-17 4.26E-17 2.35E-17 2.00E-17 4.69E-17
1.55E-17 5.84E-17 4.89E-17 5.18E-17 1.46E-17 1.94E-16-1.00E-01-1.00E-01
0.1250 -0.3750 -0.3750 1 1.94469E-16 kpt; spin; max resid(k); each
band:
2.77E-17 4.77E-17 4.44E-18 2.91E-17 4.26E-17 2.35E-17 2.00E-17 4.68E-17
1.55E-17 5.84E-17 4.89E-17 5.18E-17 1.46E-17 1.94E-16-1.00E-01-1.00E-01
0.1250 -0.2500 -0.2500 1 1.13190E-16 kpt; spin; max resid(k); each
band:
4.33E-17 4.30E-17 5.90E-18 2.81E-17 4.11E-17 7.36E-18 1.35E-17 6.29E-17
8.45E-18 1.13E-16 7.99E-17 5.23E-17 1.73E-17 9.49E-17-1.00E-01-1.00E-01
0.1250 -0.1250 -0.1250 1 9.93026E-17 kpt; spin; max resid(k); each
band:
4.80E-17 4.44E-17 6.89E-18 2.32E-17 3.82E-17 1.12E-17 1.75E-17 8.22E-18
1.75E-17 4.77E-17 9.93E-17 6.86E-17 6.16E-17 7.55E-17-1.00E-01-1.00E-01
0.2500 0.1250 0.2500 1 1.68723E-16 kpt; spin; max resid(k); each
band:
4.39E-17 2.78E-17 3.21E-17 3.55E-17 2.57E-17 1.17E-17 1.59E-17 3.97E-17
3.48E-17 5.34E-17 1.57E-16 4.85E-17 4.56E-17 1.69E-16-1.00E-01-1.00E-01
0.2500 0.2500 0.3750 1 1.30050E-16 kpt; spin; max resid(k); each
band:
4.73E-17 2.91E-17 2.68E-17 3.20E-17 3.28E-17 9.40E-18 1.79E-17 3.94E-17
3.99E-17 2.56E-17 3.67E-17 9.59E-17 5.15E-17 1.30E-16-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.41587079E+04 eigvalue= 2.14358056E+03 local=
3.73020255E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.11611122E+03 Hartree= 2.56122073E+03 xc=
-7.70507892E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.88932884E+01 enl0= -2.58843999E+03 enl1=
-9.73912031E+04
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.92536571E+04
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.13628900E+02 fr.nonlo= 4.86924160E+04 Ewald=
5.21093518E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4497097318E+01 Ha. Also 2DEtotal= 0.122372241363E+03 eV
(2DErelax= -4.9253657141E+04 Ha. 2DEnonrelax= 4.9258154238E+04 Ha)
( non-var. 2DEtotal : 4.4970967283E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 5 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 6 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 7 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 8 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 9 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 10 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 11 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 12 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 13 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 15 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 18 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 19 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 20 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 21 4832
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 23 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 24 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 25 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 26 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 27 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 28 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 29 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 30 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 33 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 34 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 35 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 36 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 37 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 39 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 40 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 41 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 42 4822
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 43 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 44 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 45 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 46 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 47 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 49 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 50 4814
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 5 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 6 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 7 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 8 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 9 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 10 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 11 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 12 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 13 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 15 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 18 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 19 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 20 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 21 4832
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 23 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 24 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 25 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 26 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 27 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 28 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 29 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 30 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 33 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 34 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 35 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 36 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 37 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 39 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 40 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 41 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 42 4822
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 43 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 44 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 45 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 46 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 47 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 49 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 50 4814
- newkpt : prtvol=0 or 1, do not print more k-points.
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 1.800000E+01 and 1.800000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 16 bands with npw= 4822 for ikpt= 1
P newkpt: treating 16 bands with npw= 4810 for ikpt= 2
P newkpt: treating 16 bands with npw= 4814 for ikpt= 3
P newkpt: treating 16 bands with npw= 4814 for ikpt= 4
P newkpt: treating 16 bands with npw= 4820 for ikpt= 5
P newkpt: treating 16 bands with npw= 4814 for ikpt= 6
P newkpt: treating 16 bands with npw= 4812 for ikpt= 7
P newkpt: treating 16 bands with npw= 4822 for ikpt= 8
P newkpt: treating 16 bands with npw= 4812 for ikpt= 9
P newkpt: treating 16 bands with npw= 4812 for ikpt= 10
P newkpt: treating 16 bands with npw= 4821 for ikpt= 11
P newkpt: treating 16 bands with npw= 4821 for ikpt= 12
P newkpt: treating 16 bands with npw= 4822 for ikpt= 13
P newkpt: treating 16 bands with npw= 4821 for ikpt= 14
P newkpt: treating 16 bands with npw= 4801 for ikpt= 15
P newkpt: treating 16 bands with npw= 4822 for ikpt= 16
P newkpt: treating 16 bands with npw= 4821 for ikpt= 17
P newkpt: treating 16 bands with npw= 4812 for ikpt= 18
P newkpt: treating 16 bands with npw= 4820 for ikpt= 19
P newkpt: treating 16 bands with npw= 4801 for ikpt= 20
P newkpt: treating 16 bands with npw= 4832 for ikpt= 21
P newkpt: treating 16 bands with npw= 4820 for ikpt= 22
P newkpt: treating 16 bands with npw= 4814 for ikpt= 23
P newkpt: treating 16 bands with npw= 4821 for ikpt= 24
P newkpt: treating 16 bands with npw= 4814 for ikpt= 25
P newkpt: treating 16 bands with npw= 4814 for ikpt= 26
P newkpt: treating 16 bands with npw= 4821 for ikpt= 27
P newkpt: treating 16 bands with npw= 4801 for ikpt= 28
P newkpt: treating 16 bands with npw= 4821 for ikpt= 29
P newkpt: treating 16 bands with npw= 4822 for ikpt= 30
P newkpt: treating 16 bands with npw= 4814 for ikpt= 31
P newkpt: treating 16 bands with npw= 4814 for ikpt= 32
P newkpt: treating 16 bands with npw= 4832 for ikpt= 33
P newkpt: treating 16 bands with npw= 4814 for ikpt= 34
P newkpt: treating 16 bands with npw= 4814 for ikpt= 35
P newkpt: treating 16 bands with npw= 4832 for ikpt= 36
P newkpt: treating 16 bands with npw= 4832 for ikpt= 37
P newkpt: treating 16 bands with npw= 4814 for ikpt= 38
P newkpt: treating 16 bands with npw= 4801 for ikpt= 39
P newkpt: treating 16 bands with npw= 4820 for ikpt= 40
P newkpt: treating 16 bands with npw= 4822 for ikpt= 41
P newkpt: treating 16 bands with npw= 4822 for ikpt= 42
P newkpt: treating 16 bands with npw= 4820 for ikpt= 43
P newkpt: treating 16 bands with npw= 4801 for ikpt= 44
P newkpt: treating 16 bands with npw= 4832 for ikpt= 45
P newkpt: treating 16 bands with npw= 4832 for ikpt= 46
P newkpt: treating 16 bands with npw= 4801 for ikpt= 47
P newkpt: treating 16 bands with npw= 4820 for ikpt= 48
P newkpt: treating 16 bands with npw= 4820 for ikpt= 49
P newkpt: treating 16 bands with npw= 4814 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 46.372819687496 -9.994E+01 1.270E+00 2.669E+05
ETOT 2 5.8907185019857 -4.048E+01 1.035E-01 6.184E+03
ETOT 3 4.8224803931025 -1.068E+00 2.452E-03 1.812E+03
ETOT 4 4.6486349301351 -1.738E-01 1.108E-03 2.041E+02
ETOT 5 4.6190035760280 -2.963E-02 4.837E-05 2.698E+01
ETOT 6 4.6161555017340 -2.848E-03 1.830E-05 8.256E-01
ETOT 7 4.6161093525790 -4.615E-05 8.491E-07 1.334E-01
ETOT 8 4.6161019755482 -7.377E-06 9.241E-08 2.031E-02
ETOT 9 4.6161006963256 -1.279E-06 1.451E-08 3.219E-03
ETOT 10 4.6161006725598 -2.377E-08 2.357E-10 4.046E-03
ETOT 11 4.6161004641545 -2.084E-07 2.201E-09 7.063E-04
ETOT 12 4.6161004164265 -4.773E-08 1.070E-09 1.293E-06
ETOT 13 4.6161004163408 -8.572E-11 5.619E-12 1.344E-07
ETOT 14 4.6161004163350 -5.770E-12 4.222E-13 9.548E-09
ETOT 15 4.6161004163341 -8.527E-13 8.329E-15 1.118E-09
ETOT 16 4.6161004163336 -5.684E-13 1.069E-15 6.894E-11
At SCF step 16 vres2 = 6.89E-11 < tolvrs= 1.00E-09 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
-open ddk wf file :trf1_5o_DS2_1WF8
-open ddk wf file :trf1_5o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.2500E-02; max= 1.0687E-15
0.0000 0.0000 -0.1250 1 1.16775E-16 kpt; spin; max resid(k); each
band:
5.92E-17 1.14E-16 1.09E-16 5.48E-17 1.17E-16 1.20E-18 7.11E-18 7.91E-18
1.25E-17 1.53E-17 7.78E-18 1.28E-17 1.46E-17 8.05E-17-1.00E-01-1.00E-01
0.0000 0.0000 -0.3750 1 2.73384E-16 kpt; spin; max resid(k); each
band:
5.52E-17 1.31E-16 1.27E-16 3.01E-17 2.73E-16 1.28E-18 4.10E-17 2.12E-17
1.80E-17 1.24E-17 4.82E-18 2.57E-17 4.78E-17 9.22E-17-1.00E-01-1.00E-01
0.0000 0.1250 -0.2500 1 2.17699E-16 kpt; spin; max resid(k); each
band:
4.09E-17 1.29E-16 1.38E-16 2.18E-16 3.16E-17 1.91E-17 6.95E-18 2.10E-17
2.06E-17 1.29E-17 1.91E-17 8.93E-18 2.20E-17 5.69E-17-1.00E-01-1.00E-01
0.1250 0.0000 -0.2500 1 1.46515E-16 kpt; spin; max resid(k); each
band:
8.59E-17 1.12E-16 1.13E-16 8.53E-17 1.47E-16 4.12E-18 4.89E-17 1.03E-17
8.01E-18 1.77E-17 8.79E-18 2.24E-17 3.18E-17 2.30E-17-1.00E-01-1.00E-01
0.1250 0.1250 -0.1250 1 1.27726E-16 kpt; spin; max resid(k); each
band:
5.69E-17 1.21E-16 1.17E-16 1.28E-16 7.02E-17 5.36E-18 7.49E-18 8.19E-18
1.29E-17 1.85E-17 1.46E-17 1.37E-17 1.70E-17 4.64E-17-1.00E-01-1.00E-01
0.2500 0.0000 -0.1250 1 1.56791E-16 kpt; spin; max resid(k); each
band:
1.57E-16 9.15E-17 7.31E-17 9.96E-17 1.07E-16 9.79E-18 1.15E-17 3.40E-17
8.36E-18 1.52E-17 8.51E-18 7.19E-18 1.96E-17 2.30E-17-1.00E-01-1.00E-01
0.0000 0.1250 0.5000 1 2.70284E-16 kpt; spin; max resid(k); each
band:
5.97E-17 1.07E-16 1.45E-16 2.60E-17 2.70E-16 3.29E-18 3.21E-17 2.60E-17
1.80E-17 1.06E-17 8.86E-18 3.69E-17 7.31E-17 1.62E-16-1.00E-01-1.00E-01
0.0000 0.2500 -0.3750 1 2.02693E-16 kpt; spin; max resid(k); each
band:
7.39E-17 1.02E-16 2.03E-16 3.04E-17 1.82E-16 2.30E-18 4.17E-17 2.23E-17
1.67E-17 3.24E-17 2.36E-17 3.89E-17 2.87E-17 3.36E-17-1.00E-01-1.00E-01
0.1250 0.0000 0.5000 1 2.43084E-16 kpt; spin; max resid(k); each
band:
5.55E-17 1.26E-16 1.27E-16 2.43E-16 8.70E-17 4.54E-18 3.48E-17 1.27E-17
7.06E-18 2.03E-17 2.01E-17 1.31E-17 4.61E-17 2.14E-16-1.00E-01-1.00E-01
0.1250 0.1250 -0.3750 1 2.43962E-16 kpt; spin; max resid(k); each
band:
5.57E-17 1.27E-16 1.27E-16 2.44E-16 8.62E-17 4.56E-18 3.50E-17 1.27E-17
7.04E-18 2.03E-17 2.03E-17 1.31E-17 4.61E-17 2.14E-16-1.00E-01-1.00E-01
0.1250 0.2500 -0.2500 1 1.45879E-16 kpt; spin; max resid(k); each
band:
5.89E-17 1.46E-16 1.28E-16 1.27E-16 7.41E-17 3.38E-18 6.94E-18 2.46E-17
1.66E-17 1.64E-17 8.41E-18 2.06E-17 1.75E-17 1.08E-16-1.00E-01-1.00E-01
0.1250 0.3750 -0.1250 1 1.45770E-16 kpt; spin; max resid(k); each
band:
5.89E-17 1.46E-16 1.28E-16 1.27E-16 7.45E-17 3.33E-18 6.94E-18 2.45E-17
1.66E-17 1.65E-17 8.34E-18 2.06E-17 1.75E-17 1.08E-16-1.00E-01-1.00E-01
0.2500 0.0000 -0.3750 1 1.68063E-16 kpt; spin; max resid(k); each
band:
8.21E-17 1.38E-16 1.29E-16 1.68E-16 7.71E-17 2.63E-18 3.59E-17 4.53E-17
7.47E-18 1.35E-17 2.13E-17 1.35E-17 1.90E-17 1.15E-16-1.00E-01-1.00E-01
0.2500 0.1250 -0.2500 1 1.70937E-16 kpt; spin; max resid(k); each
band:
5.84E-17 9.15E-17 1.54E-16 1.71E-16 7.20E-17 6.61E-18 3.70E-17 1.13E-17
5.74E-18 1.46E-17 1.61E-17 1.01E-17 1.64E-17 1.43E-16-1.00E-01-1.00E-01
0.2500 0.2500 -0.1250 1 1.39488E-16 kpt; spin; max resid(k); each
band:
6.46E-17 1.20E-16 1.24E-16 1.39E-16 7.25E-17 5.84E-18 8.79E-18 1.06E-17
7.08E-18 1.10E-17 1.58E-17 1.56E-17 1.87E-17 9.40E-17-1.00E-01-1.00E-01
0.3750 0.0000 -0.2500 1 1.29682E-16 kpt; spin; max resid(k); each
band:
1.12E-16 1.24E-16 1.05E-16 1.30E-16 9.83E-17 5.40E-18 5.39E-17 2.74E-17
7.82E-18 9.80E-18 1.56E-17 1.39E-17 4.96E-17 2.75E-17-1.00E-01-1.00E-01
0.3750 0.1250 -0.1250 1 1.36973E-16 kpt; spin; max resid(k); each
band:
8.62E-17 7.46E-17 1.37E-16 1.12E-16 9.84E-17 1.06E-17 5.44E-17 2.66E-17
8.31E-18 1.27E-17 8.38E-18 2.31E-17 9.89E-18 8.60E-17-1.00E-01-1.00E-01
0.5000 0.0000 -0.1250 1 3.56739E-16 kpt; spin; max resid(k); each
band:
1.93E-16 7.64E-17 8.16E-17 1.23E-16 1.24E-16 1.23E-17 7.17E-17 3.56E-17
7.87E-18 2.12E-17 4.30E-17 1.56E-17 5.34E-17 3.57E-16-1.00E-01-1.00E-01
0.0000 0.1250 0.2500 1 1.42522E-16 kpt; spin; max resid(k); each
band:
1.17E-16 4.20E-17 1.34E-16 5.11E-17 1.43E-16 4.05E-18 7.51E-18 1.55E-17
2.70E-17 9.95E-18 2.27E-17 3.08E-17 1.53E-17 1.93E-17-1.00E-01-1.00E-01
0.0000 0.2500 0.3750 1 1.56204E-16 kpt; spin; max resid(k); each
band:
1.26E-16 2.95E-17 1.56E-16 5.31E-17 1.56E-16 5.72E-18 6.29E-18 1.75E-17
1.50E-17 1.90E-17 2.01E-17 1.45E-17 3.75E-17 1.10E-16-1.00E-01-1.00E-01
0.0000 0.3750 0.5000 1 1.06869E-15 kpt; spin; max resid(k); each
band:
9.79E-17 3.22E-17 2.40E-16 4.30E-17 1.33E-16 3.92E-18 4.58E-18 9.44E-18
1.27E-17 2.10E-17 3.47E-17 8.14E-17 4.32E-17 1.07E-15-1.00E-01-1.00E-01
0.1250 0.0000 0.2500 1 1.27674E-16 kpt; spin; max resid(k); each
band:
5.70E-17 1.21E-16 1.18E-16 1.28E-16 7.04E-17 5.33E-18 7.48E-18 8.17E-18
1.29E-17 1.85E-17 1.46E-17 1.38E-17 1.70E-17 4.64E-17-1.00E-01-1.00E-01
0.1250 0.1250 0.3750 1 1.47078E-16 kpt; spin; max resid(k); each
band:
8.61E-17 1.11E-16 1.13E-16 8.48E-17 1.47E-16 4.08E-18 4.89E-17 1.03E-17
7.98E-18 1.77E-17 8.80E-18 2.25E-17 3.17E-17 2.31E-17-1.00E-01-1.00E-01
0.1250 0.2500 0.5000 1 1.81298E-16 kpt; spin; max resid(k); each
band:
9.74E-17 9.70E-17 1.19E-16 4.40E-17 1.81E-16 7.68E-18 3.96E-17 4.77E-17
1.15E-17 1.50E-17 1.05E-17 1.85E-17 2.79E-17 6.15E-17-1.00E-01-1.00E-01
0.1250 0.3750 -0.3750 1 1.47002E-16 kpt; spin; max resid(k); each
band:
9.01E-17 1.13E-16 1.47E-16 4.73E-17 1.43E-16 8.44E-18 2.83E-17 1.81E-17
1.27E-17 8.13E-18 1.30E-17 1.27E-17 5.20E-17 1.03E-16-1.00E-01-1.00E-01
0.1250 0.5000 -0.2500 1 1.46954E-16 kpt; spin; max resid(k); each
band:
9.00E-17 1.13E-16 1.47E-16 4.72E-17 1.43E-16 8.47E-18 2.83E-17 1.81E-17
1.27E-17 8.14E-18 1.31E-17 1.27E-17 5.18E-17 1.03E-16-1.00E-01-1.00E-01
0.1250 -0.3750 -0.1250 1 1.81344E-16 kpt; spin; max resid(k); each
band:
9.72E-17 9.72E-17 1.19E-16 4.38E-17 1.81E-16 7.62E-18 3.95E-17 4.77E-17
1.15E-17 1.52E-17 1.05E-17 1.85E-17 2.79E-17 6.16E-17-1.00E-01-1.00E-01
0.2500 0.0000 0.3750 1 1.39473E-16 kpt; spin; max resid(k); each
band:
6.46E-17 1.19E-16 1.24E-16 1.39E-16 7.26E-17 5.82E-18 8.88E-18 1.06E-17
7.06E-18 1.11E-17 1.58E-17 1.55E-17 1.87E-17 9.41E-17-1.00E-01-1.00E-01
0.2500 0.1250 0.5000 1 1.70790E-16 kpt; spin; max resid(k); each
band:
5.86E-17 9.12E-17 1.54E-16 1.71E-16 7.23E-17 6.67E-18 3.71E-17 1.13E-17
5.74E-18 1.47E-17 1.61E-17 1.01E-17 1.65E-17 1.42E-16-1.00E-01-1.00E-01
0.2500 0.2500 -0.3750 1 1.68534E-16 kpt; spin; max resid(k); each
band:
8.24E-17 1.38E-16 1.28E-16 1.69E-16 7.68E-17 2.67E-18 3.59E-17 4.54E-17
7.48E-18 1.34E-17 2.14E-17 1.35E-17 1.89E-17 1.15E-16-1.00E-01-1.00E-01
0.2500 0.3750 -0.2500 1 1.58305E-16 kpt; spin; max resid(k); each
band:
7.26E-17 1.58E-16 1.09E-16 1.07E-16 8.42E-17 4.72E-18 3.63E-17 2.93E-17
8.97E-18 1.17E-17 1.85E-17 1.30E-17 1.46E-17 1.04E-16-1.00E-01-1.00E-01
0.2500 0.5000 -0.1250 1 1.58383E-16 kpt; spin; max resid(k); each
band:
7.25E-17 1.58E-16 1.09E-16 1.07E-16 8.45E-17 4.73E-18 3.65E-17 2.92E-17
9.00E-18 1.17E-17 1.85E-17 1.30E-17 1.46E-17 1.04E-16-1.00E-01-1.00E-01
0.3750 0.0000 0.5000 1 5.51966E-16 kpt; spin; max resid(k); each
band:
5.62E-17 1.44E-16 1.23E-16 1.38E-16 6.89E-17 5.50E-18 4.31E-17 2.80E-17
3.32E-17 7.50E-17 1.32E-17 4.38E-17 2.79E-17 5.52E-16-1.00E-01-1.00E-01
0.3750 0.1250 -0.3750 1 1.96182E-16 kpt; spin; max resid(k); each
band:
5.41E-17 7.65E-17 1.96E-16 1.38E-16 6.59E-17 5.58E-18 3.49E-17 3.86E-17
2.91E-17 9.61E-18 1.41E-17 6.38E-17 2.41E-17 4.26E-17-1.00E-01-1.00E-01
0.3750 0.2500 -0.2500 1 1.95916E-16 kpt; spin; max resid(k); each
band:
5.41E-17 7.67E-17 1.96E-16 1.38E-16 6.58E-17 5.57E-18 3.49E-17 3.87E-17
2.92E-17 9.57E-18 1.41E-17 6.41E-17 2.40E-17 4.28E-17-1.00E-01-1.00E-01
0.3750 0.3750 -0.1250 1 5.50893E-16 kpt; spin; max resid(k); each
band:
5.62E-17 1.45E-16 1.22E-16 1.38E-16 6.88E-17 5.49E-18 4.31E-17 2.82E-17
3.33E-17 7.45E-17 1.33E-17 4.38E-17 2.79E-17 5.51E-16-1.00E-01-1.00E-01
0.5000 0.0000 -0.3750 1 6.93842E-16 kpt; spin; max resid(k); each
band:
6.31E-17 1.11E-16 1.17E-16 1.67E-16 8.16E-17 4.44E-18 4.26E-17 2.30E-17
3.22E-17 6.54E-17 1.57E-17 3.90E-17 5.20E-17 6.94E-16-1.00E-01-1.00E-01
0.5000 0.1250 -0.2500 1 1.61507E-16 kpt; spin; max resid(k); each
band:
6.82E-17 8.16E-17 1.62E-16 1.56E-16 8.35E-17 4.09E-17 3.90E-17 2.38E-17
3.65E-17 1.16E-17 1.59E-17 2.15E-17 3.68E-17 4.71E-17-1.00E-01-1.00E-01
-0.3750 0.0000 -0.2500 1 1.16051E-16 kpt; spin; max resid(k); each
band:
9.52E-17 1.05E-16 1.00E-16 1.16E-16 9.23E-17 9.27E-18 7.37E-18 3.05E-17
7.57E-18 5.32E-17 1.72E-17 1.45E-17 2.51E-17 9.11E-17-1.00E-01-1.00E-01
-0.2500 0.0000 -0.1250 1 1.08744E-16 kpt; spin; max resid(k); each
band:
1.08E-16 8.30E-17 9.58E-17 1.09E-16 8.51E-17 9.43E-18 1.11E-17 8.27E-18
3.30E-17 1.41E-17 1.66E-17 1.57E-17 1.22E-17 2.99E-17-1.00E-01-1.00E-01
0.1250 0.0000 0.0000 1 2.15017E-16 kpt; spin; max resid(k); each
band:
1.30E-16 6.29E-17 8.39E-17 6.35E-17 1.11E-16 6.96E-18 1.10E-17 8.93E-18
2.42E-17 2.39E-17 8.66E-18 3.39E-17 1.34E-17 2.15E-16-1.00E-01-1.00E-01
0.1250 0.1250 0.1250 1 2.15172E-16 kpt; spin; max resid(k); each
band:
1.30E-16 6.26E-17 8.34E-17 6.34E-17 1.11E-16 6.99E-18 1.10E-17 8.93E-18
2.43E-17 2.39E-17 8.73E-18 3.39E-17 1.34E-17 2.15E-16-1.00E-01-1.00E-01
0.1250 0.2500 0.2500 1 1.47018E-16 kpt; spin; max resid(k); each
band:
1.47E-16 1.25E-16 1.82E-17 6.68E-17 1.23E-16 8.60E-18 1.03E-17 1.08E-17
1.19E-17 2.22E-17 8.78E-18 2.95E-17 1.74E-17 2.81E-17-1.00E-01-1.00E-01
0.1250 0.3750 0.3750 1 1.47412E-16 kpt; spin; max resid(k); each
band:
1.45E-16 1.47E-16 1.52E-17 7.44E-17 1.36E-16 7.86E-18 7.41E-18 1.25E-17
9.80E-18 4.65E-17 8.21E-18 2.08E-17 6.78E-18 1.31E-16-1.00E-01-1.00E-01
0.1250 0.5000 0.5000 1 1.96042E-16 kpt; spin; max resid(k); each
band:
1.00E-16 1.96E-16 1.30E-17 7.76E-17 1.37E-16 5.96E-18 2.03E-17 9.79E-18
6.66E-18 3.07E-17 5.43E-17 2.99E-17 1.59E-17 1.33E-16-1.00E-01-1.00E-01
0.1250 -0.3750 -0.3750 1 1.96260E-16 kpt; spin; max resid(k); each
band:
1.00E-16 1.96E-16 1.30E-17 7.73E-17 1.37E-16 5.93E-18 2.05E-17 9.80E-18
6.67E-18 3.06E-17 5.42E-17 2.99E-17 1.59E-17 1.33E-16-1.00E-01-1.00E-01
0.1250 -0.2500 -0.2500 1 1.47495E-16 kpt; spin; max resid(k); each
band:
1.45E-16 1.47E-16 1.54E-17 7.45E-17 1.36E-16 7.84E-18 7.29E-18 1.25E-17
9.98E-18 4.65E-17 8.16E-18 2.09E-17 6.72E-18 1.31E-16-1.00E-01-1.00E-01
0.1250 -0.1250 -0.1250 1 1.46549E-16 kpt; spin; max resid(k); each
band:
1.47E-16 1.25E-16 1.84E-17 6.69E-17 1.22E-16 8.57E-18 1.02E-17 1.11E-17
1.19E-17 2.22E-17 8.80E-18 2.92E-17 1.74E-17 2.81E-17-1.00E-01-1.00E-01
0.2500 0.1250 0.2500 1 1.08746E-16 kpt; spin; max resid(k); each
band:
1.09E-16 8.32E-17 9.52E-17 1.09E-16 8.51E-17 9.45E-18 1.11E-17 8.29E-18
3.28E-17 1.40E-17 1.66E-17 1.58E-17 1.22E-17 3.00E-17-1.00E-01-1.00E-01
0.2500 0.2500 0.3750 1 1.57522E-16 kpt; spin; max resid(k); each
band:
1.58E-16 9.09E-17 7.29E-17 9.93E-17 1.07E-16 9.82E-18 1.16E-17 3.39E-17
8.34E-18 1.52E-17 8.55E-18 7.23E-18 1.95E-17 2.31E-17-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.18316045E+02 eigvalue= 4.68796344E+00 local=
-9.57419180E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.88175527E+01 Hartree= 4.22577239E+01 xc=
-1.89506573E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.65927592E+01 enl0= 6.45388639E+01 enl1=
-2.14584008E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.41700780E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.49559971E+01 fr.nonlo= 1.09163526E+02 Ewald=
5.21093518E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4616100416E+01 Ha. Also 2DEtotal= 0.125610480365E+03 eV
(2DErelax= -1.4170078001E+02 Ha. 2DEnonrelax= 1.4631688043E+02 Ha)
( non-var. 2DEtotal : 4.6161002440E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
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 trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- newkpt : prtvol=0 or 1, do not print more k-points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 1 4822
- newkpt: read input wf with ikpt,npw= 2 4810, make ikpt,npw= 2 4810
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 3 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 4 4814
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 5 4814
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 6 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 7 4814
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 8 4812
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 9 4822
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 10 4822
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 11 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 12 4812
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 13 4812
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 14 4821
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 15 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 16 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 17 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 18 4801
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 19 4822
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 20 4821
- newkpt: read input wf with ikpt,npw= 5 4812, make ikpt,npw= 21 4812
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 22 4820
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 23 4801
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 24 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 25 4832
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 26 4801
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 27 4820
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 28 4820
- newkpt: read input wf with ikpt,npw= 3 4814, make ikpt,npw= 29 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 30 4821
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 31 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 32 4814
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 33 4821
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 34 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 35 4821
- newkpt: read input wf with ikpt,npw= 6 4822, make ikpt,npw= 36 4822
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 37 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 38 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 39 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 40 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 41 4814
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 42 4832
- newkpt: read input wf with ikpt,npw= 9 4832, make ikpt,npw= 43 4832
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 44 4814
- newkpt: read input wf with ikpt,npw= 10 4814, make ikpt,npw= 45 4814
- newkpt: read input wf with ikpt,npw= 8 4801, make ikpt,npw= 46 4801
- newkpt: read input wf with ikpt,npw= 7 4821, make ikpt,npw= 47 4821
- newkpt: read input wf with ikpt,npw= 4 4820, make ikpt,npw= 48 4820
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 49 4822
- newkpt: read input wf with ikpt,npw= 1 4822, make ikpt,npw= 50 4822
- newkpt : prtvol=0 or 1, do not print more k-points.
loper3 : total number of electrons, from k and k+q
fully or partially occupied states are 1.800000E+01 and 1.800000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 16 bands with npw= 4822 for ikpt= 1
P newkpt: treating 16 bands with npw= 4810 for ikpt= 2
P newkpt: treating 16 bands with npw= 4814 for ikpt= 3
P newkpt: treating 16 bands with npw= 4814 for ikpt= 4
P newkpt: treating 16 bands with npw= 4814 for ikpt= 5
P newkpt: treating 16 bands with npw= 4820 for ikpt= 6
P newkpt: treating 16 bands with npw= 4814 for ikpt= 7
P newkpt: treating 16 bands with npw= 4812 for ikpt= 8
P newkpt: treating 16 bands with npw= 4822 for ikpt= 9
P newkpt: treating 16 bands with npw= 4822 for ikpt= 10
P newkpt: treating 16 bands with npw= 4812 for ikpt= 11
P newkpt: treating 16 bands with npw= 4812 for ikpt= 12
P newkpt: treating 16 bands with npw= 4812 for ikpt= 13
P newkpt: treating 16 bands with npw= 4821 for ikpt= 14
P newkpt: treating 16 bands with npw= 4821 for ikpt= 15
P newkpt: treating 16 bands with npw= 4822 for ikpt= 16
P newkpt: treating 16 bands with npw= 4821 for ikpt= 17
P newkpt: treating 16 bands with npw= 4801 for ikpt= 18
P newkpt: treating 16 bands with npw= 4822 for ikpt= 19
P newkpt: treating 16 bands with npw= 4821 for ikpt= 20
P newkpt: treating 16 bands with npw= 4812 for ikpt= 21
P newkpt: treating 16 bands with npw= 4820 for ikpt= 22
P newkpt: treating 16 bands with npw= 4801 for ikpt= 23
P newkpt: treating 16 bands with npw= 4832 for ikpt= 24
P newkpt: treating 16 bands with npw= 4832 for ikpt= 25
P newkpt: treating 16 bands with npw= 4801 for ikpt= 26
P newkpt: treating 16 bands with npw= 4820 for ikpt= 27
P newkpt: treating 16 bands with npw= 4820 for ikpt= 28
P newkpt: treating 16 bands with npw= 4814 for ikpt= 29
P newkpt: treating 16 bands with npw= 4821 for ikpt= 30
P newkpt: treating 16 bands with npw= 4814 for ikpt= 31
P newkpt: treating 16 bands with npw= 4814 for ikpt= 32
P newkpt: treating 16 bands with npw= 4821 for ikpt= 33
P newkpt: treating 16 bands with npw= 4801 for ikpt= 34
P newkpt: treating 16 bands with npw= 4821 for ikpt= 35
P newkpt: treating 16 bands with npw= 4822 for ikpt= 36
P newkpt: treating 16 bands with npw= 4814 for ikpt= 37
P newkpt: treating 16 bands with npw= 4814 for ikpt= 38
P newkpt: treating 16 bands with npw= 4832 for ikpt= 39
P newkpt: treating 16 bands with npw= 4814 for ikpt= 40
P newkpt: treating 16 bands with npw= 4814 for ikpt= 41
P newkpt: treating 16 bands with npw= 4832 for ikpt= 42
P newkpt: treating 16 bands with npw= 4832 for ikpt= 43
P newkpt: treating 16 bands with npw= 4814 for ikpt= 44
P newkpt: treating 16 bands with npw= 4814 for ikpt= 45
P newkpt: treating 16 bands with npw= 4801 for ikpt= 46
P newkpt: treating 16 bands with npw= 4821 for ikpt= 47
P newkpt: treating 16 bands with npw= 4820 for ikpt= 48
P newkpt: treating 16 bands with npw= 4822 for ikpt= 49
P newkpt: treating 16 bands with npw= 4822 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.
-loper3 : read the ddk wavefunctions from file: trf1_5o_DS2_1WF7
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -264.61247988013 -2.646E+02 6.805E+00 6.335E+04
ETOT 2 -274.20626487933 -9.594E+00 5.279E-02 1.918E+03
ETOT 3 -274.45450605889 -2.482E-01 1.104E-03 8.189E+02
ETOT 4 -274.51141394864 -5.691E-02 3.196E-04 4.527E+01
ETOT 5 -274.51384606781 -2.432E-03 3.096E-05 5.582E+00
ETOT 6 -274.51434104759 -4.950E-04 1.049E-06 7.299E-01
ETOT 7 -274.51436485635 -2.381E-05 6.987E-07 9.018E-02
ETOT 8 -274.51437364388 -8.788E-06 4.570E-08 4.629E-03
ETOT 9 -274.51437414175 -4.979E-07 5.280E-09 2.787E-04
ETOT 10 -274.51437418605 -4.430E-08 9.993E-11 3.397E-05
ETOT 11 -274.51437418858 -2.534E-09 1.202E-11 5.963E-06
ETOT 12 -274.51437418949 -9.142E-10 9.317E-13 6.116E-06
ETOT 13 -274.51437418970 -2.095E-10 3.326E-12 6.343E-07
ETOT 14 -274.51437418973 -3.070E-11 9.466E-13 3.106E-09
ETOT 15 -274.51437418974 -6.253E-13 1.159E-14 1.376E-10
At SCF step 15 vres2 = 1.38E-10 < tolvrs= 1.00E-09 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
-open ddk wf file :trf1_5o_DS2_1WF8
-open ddk wf file :trf1_5o_DS2_1WF9
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= -1.2500E-02; max= 1.1593E-14
0.0000 0.0000 -0.1250 1 9.39110E-15 kpt; spin; max resid(k); each
band:
2.30E-17 1.66E-17 3.62E-17 2.99E-17 3.01E-17 1.42E-16 5.46E-17 3.70E-17
8.01E-17 5.83E-17 1.76E-16 1.71E-16 1.14E-16 9.39E-15-1.00E-01-1.00E-01
0.0000 0.0000 -0.3750 1 4.34003E-16 kpt; spin; max resid(k); each
band:
1.88E-17 1.71E-17 2.63E-17 1.75E-17 2.28E-17 4.47E-17 4.78E-17 5.75E-17
7.65E-17 3.31E-17 9.66E-17 2.68E-16 4.34E-16 1.50E-16-1.00E-01-1.00E-01
0.0000 0.1250 -0.2500 1 6.92922E-16 kpt; spin; max resid(k); each
band:
1.51E-17 2.81E-17 2.24E-17 2.67E-17 1.78E-17 3.98E-17 6.03E-17 6.10E-17
9.53E-17 7.85E-17 1.48E-16 7.55E-17 2.93E-16 6.93E-16-1.00E-01-1.00E-01
0.0000 0.2500 -0.1250 1 6.92940E-16 kpt; spin; max resid(k); each
band:
1.52E-17 2.81E-17 2.24E-17 2.67E-17 1.78E-17 3.98E-17 6.03E-17 6.11E-17
9.53E-17 7.85E-17 1.48E-16 7.55E-17 2.93E-16 6.93E-16-1.00E-01-1.00E-01
0.1250 0.0000 -0.2500 1 3.43701E-16 kpt; spin; max resid(k); each
band:
2.88E-17 1.06E-17 2.05E-17 1.68E-17 2.02E-17 6.06E-17 5.20E-17 6.83E-17
3.89E-17 5.56E-17 2.65E-17 3.44E-16 2.21E-16 1.60E-16-1.00E-01-1.00E-01
0.1250 0.1250 -0.1250 1 4.20341E-16 kpt; spin; max resid(k); each
band:
2.78E-17 1.13E-17 2.28E-17 2.48E-17 2.41E-17 4.74E-17 5.73E-17 8.26E-17
5.69E-17 7.39E-17 1.47E-16 9.48E-17 1.92E-16 4.20E-16-1.00E-01-1.00E-01
0.2500 0.0000 -0.1250 1 2.30806E-16 kpt; spin; max resid(k); each
band:
4.81E-17 1.06E-17 2.86E-17 1.61E-17 1.79E-17 7.03E-17 3.49E-17 4.17E-17
3.81E-17 1.11E-16 2.27E-16 1.71E-16 2.31E-16 1.99E-16-1.00E-01-1.00E-01
0.0000 0.1250 0.5000 1 3.32609E-15 kpt; spin; max resid(k); each
band:
2.41E-17 2.51E-17 2.86E-17 1.69E-17 2.22E-17 9.53E-17 3.56E-17 6.86E-17
6.56E-17 1.17E-16 2.39E-16 1.81E-16 6.34E-16 3.33E-15-1.00E-01-1.00E-01
0.0000 0.2500 -0.3750 1 3.29970E-16 kpt; spin; max resid(k); each
band:
1.93E-17 2.19E-17 2.24E-17 1.75E-17 2.14E-17 7.52E-17 3.80E-17 6.89E-17
7.42E-17 1.07E-16 2.55E-16 2.67E-16 3.05E-16 3.30E-16-1.00E-01-1.00E-01
0.0000 0.3750 -0.2500 1 3.29904E-16 kpt; spin; max resid(k); each
band:
1.93E-17 2.19E-17 2.24E-17 1.75E-17 2.14E-17 7.52E-17 3.80E-17 6.89E-17
7.42E-17 1.07E-16 2.55E-16 2.67E-16 3.05E-16 3.30E-16-1.00E-01-1.00E-01
0.0000 0.5000 -0.1250 1 3.32574E-15 kpt; spin; max resid(k); each
band:
2.42E-17 2.51E-17 2.86E-17 1.68E-17 2.22E-17 9.53E-17 3.56E-17 6.86E-17
6.56E-17 1.17E-16 2.39E-16 1.81E-16 6.34E-16 3.33E-15-1.00E-01-1.00E-01
0.1250 0.0000 0.5000 1 3.85756E-15 kpt; spin; max resid(k); each
band:
1.93E-17 4.52E-17 2.03E-17 3.41E-17 1.22E-17 2.13E-17 4.34E-17 1.17E-16
3.68E-17 1.34E-16 3.50E-16 9.02E-17 3.98E-16 3.86E-15-1.00E-01-1.00E-01
0.1250 0.1250 -0.3750 1 3.32607E-15 kpt; spin; max resid(k); each
band:
2.41E-17 2.51E-17 2.86E-17 1.69E-17 2.22E-17 9.53E-17 3.56E-17 6.86E-17
6.56E-17 1.17E-16 2.39E-16 1.81E-16 6.34E-16 3.33E-15-1.00E-01-1.00E-01
0.1250 0.2500 -0.2500 1 2.16893E-15 kpt; spin; max resid(k); each
band:
1.97E-17 2.47E-17 2.60E-17 2.09E-17 2.20E-17 6.93E-17 5.17E-17 6.65E-17
8.20E-17 1.58E-16 1.66E-16 1.52E-16 6.10E-17 2.17E-15-1.00E-01-1.00E-01
0.1250 0.3750 -0.1250 1 2.34562E-15 kpt; spin; max resid(k); each
band:
1.50E-17 3.51E-17 1.93E-17 2.80E-17 1.65E-17 6.27E-17 3.42E-17 6.99E-17
7.78E-17 1.20E-16 1.92E-16 2.69E-16 5.76E-17 2.35E-15-1.00E-01-1.00E-01
0.2500 0.0000 -0.3750 1 4.94878E-16 kpt; spin; max resid(k); each
band:
2.28E-17 2.25E-17 1.28E-17 2.19E-17 1.29E-17 2.45E-17 2.39E-17 4.04E-17
3.40E-17 5.52E-17 3.84E-16 1.25E-16 2.83E-16 4.95E-16-1.00E-01-1.00E-01
0.2500 0.1250 -0.2500 1 1.17154E-15 kpt; spin; max resid(k); each
band:
2.41E-17 3.01E-17 2.50E-17 1.99E-17 2.11E-17 1.82E-17 3.20E-17 6.02E-17
5.71E-17 9.06E-17 2.13E-16 5.05E-16 1.59E-16 1.17E-15-1.00E-01-1.00E-01
0.2500 0.2500 -0.1250 1 4.00916E-16 kpt; spin; max resid(k); each
band:
2.36E-17 1.21E-17 2.58E-17 2.11E-17 1.75E-17 8.28E-17 5.69E-17 4.96E-17
9.57E-17 1.03E-16 1.83E-16 2.63E-16 1.67E-16 4.01E-16-1.00E-01-1.00E-01
0.3750 0.0000 -0.2500 1 4.05874E-16 kpt; spin; max resid(k); each
band:
3.23E-17 2.32E-17 9.36E-18 1.69E-17 1.36E-17 2.95E-17 1.64E-17 4.13E-17
3.09E-17 1.32E-16 2.04E-16 7.63E-17 4.06E-16 3.11E-16-1.00E-01-1.00E-01
0.3750 0.1250 -0.1250 1 3.67246E-16 kpt; spin; max resid(k); each
band:
3.50E-17 2.35E-17 1.45E-17 1.66E-17 1.53E-17 2.46E-17 2.62E-17 5.80E-17
4.91E-17 1.22E-16 1.36E-16 3.24E-16 2.70E-16 3.67E-16-1.00E-01-1.00E-01
0.5000 0.0000 -0.1250 1 2.01906E-15 kpt; spin; max resid(k); each
band:
5.65E-17 2.15E-17 1.12E-17 1.71E-17 1.27E-17 3.17E-17 9.29E-17 2.94E-17
1.54E-16 1.21E-16 1.66E-16 7.40E-17 5.84E-16 2.02E-15-1.00E-01-1.00E-01
0.0000 0.1250 0.2500 1 4.20323E-16 kpt; spin; max resid(k); each
band:
2.78E-17 1.13E-17 2.28E-17 2.48E-17 2.41E-17 4.74E-17 5.73E-17 8.26E-17
5.69E-17 7.39E-17 1.47E-16 9.48E-17 1.92E-16 4.20E-16-1.00E-01-1.00E-01
0.0000 0.2500 0.3750 1 4.00912E-16 kpt; spin; max resid(k); each
band:
2.36E-17 1.21E-17 2.58E-17 2.11E-17 1.75E-17 8.28E-17 5.69E-17 4.96E-17
9.57E-17 1.03E-16 1.83E-16 2.63E-16 1.67E-16 4.01E-16-1.00E-01-1.00E-01
0.0000 0.3750 0.5000 1 6.26814E-15 kpt; spin; max resid(k); each
band:
2.30E-17 1.61E-17 2.76E-17 2.05E-17 1.47E-17 2.57E-17 3.80E-17 1.77E-16
9.50E-17 1.53E-16 3.05E-16 3.30E-16 5.37E-16 6.27E-15-1.00E-01-1.00E-01
0.0000 0.5000 -0.3750 1 6.26725E-15 kpt; spin; max resid(k); each
band:
2.30E-17 1.61E-17 2.76E-17 2.05E-17 1.47E-17 2.57E-17 3.80E-17 1.77E-16
9.50E-17 1.53E-16 3.05E-16 3.30E-16 5.37E-16 6.27E-15-1.00E-01-1.00E-01
0.0000 -0.3750 -0.2500 1 4.00865E-16 kpt; spin; max resid(k); each
band:
2.36E-17 1.21E-17 2.58E-17 2.11E-17 1.75E-17 8.28E-17 5.69E-17 4.96E-17
9.57E-17 1.03E-16 1.83E-16 2.63E-16 1.67E-16 4.01E-16-1.00E-01-1.00E-01
0.0000 -0.2500 -0.1250 1 4.20406E-16 kpt; spin; max resid(k); each
band:
2.79E-17 1.12E-17 2.28E-17 2.48E-17 2.41E-17 4.74E-17 5.73E-17 8.26E-17
5.69E-17 7.39E-17 1.47E-16 9.48E-17 1.92E-16 4.20E-16-1.00E-01-1.00E-01
0.1250 0.0000 0.2500 1 3.36999E-16 kpt; spin; max resid(k); each
band:
1.33E-17 3.63E-17 1.02E-17 3.10E-17 2.22E-17 1.36E-16 6.94E-17 3.40E-17
9.62E-17 1.07E-16 1.43E-16 4.49E-17 2.15E-16 3.37E-16-1.00E-01-1.00E-01
0.1250 0.1250 0.3750 1 6.92882E-16 kpt; spin; max resid(k); each
band:
1.51E-17 2.81E-17 2.24E-17 2.67E-17 1.78E-17 3.98E-17 6.03E-17 6.10E-17
9.53E-17 7.85E-17 1.48E-16 7.55E-17 2.93E-16 6.93E-16-1.00E-01-1.00E-01
0.1250 0.2500 0.5000 1 2.16882E-15 kpt; spin; max resid(k); each
band:
1.97E-17 2.47E-17 2.60E-17 2.09E-17 2.21E-17 6.93E-17 5.17E-17 6.65E-17
8.20E-17 1.58E-16 1.66E-16 1.52E-16 6.10E-17 2.17E-15-1.00E-01-1.00E-01
0.1250 0.3750 -0.3750 1 4.44244E-16 kpt; spin; max resid(k); each
band:
2.11E-17 2.62E-17 3.14E-17 1.91E-17 2.03E-17 1.83E-17 3.25E-17 5.13E-17
6.25E-17 2.34E-16 1.98E-16 1.21E-16 2.71E-16 4.44E-16-1.00E-01-1.00E-01
0.1250 0.5000 -0.2500 1 5.96026E-16 kpt; spin; max resid(k); each
band:
2.57E-17 2.32E-17 2.62E-17 1.85E-17 1.84E-17 2.70E-17 2.89E-17 3.13E-17
7.60E-17 1.57E-16 8.65E-17 3.53E-16 1.71E-16 5.96E-16-1.00E-01-1.00E-01
0.1250 -0.3750 -0.1250 1 1.17181E-15 kpt; spin; max resid(k); each
band:
2.41E-17 3.01E-17 2.49E-17 1.99E-17 2.11E-17 1.82E-17 3.20E-17 6.02E-17
5.71E-17 9.06E-17 2.13E-16 5.05E-16 1.59E-16 1.17E-15-1.00E-01-1.00E-01
0.2500 0.0000 0.3750 1 5.65490E-16 kpt; spin; max resid(k); each
band:
1.62E-17 2.93E-17 1.18E-17 2.70E-17 1.64E-17 5.72E-17 5.89E-17 8.00E-17
1.94E-16 6.00E-17 1.50E-16 3.14E-16 1.04E-16 5.65E-16-1.00E-01-1.00E-01
0.2500 0.1250 0.5000 1 2.34561E-15 kpt; spin; max resid(k); each
band:
1.50E-17 3.51E-17 1.93E-17 2.80E-17 1.65E-17 6.27E-17 3.42E-17 6.99E-17
7.78E-17 1.20E-16 1.92E-16 2.69E-16 5.76E-17 2.35E-15-1.00E-01-1.00E-01
0.2500 0.2500 -0.3750 1 3.30009E-16 kpt; spin; max resid(k); each
band:
1.93E-17 2.19E-17 2.24E-17 1.75E-17 2.14E-17 7.52E-17 3.80E-17 6.89E-17
7.42E-17 1.07E-16 2.55E-16 2.67E-16 3.05E-16 3.30E-16-1.00E-01-1.00E-01
0.2500 0.3750 -0.2500 1 4.44264E-16 kpt; spin; max resid(k); each
band:
2.11E-17 2.62E-17 3.14E-17 1.91E-17 2.03E-17 1.83E-17 3.25E-17 5.13E-17
6.25E-17 2.34E-16 1.98E-16 1.21E-16 2.71E-16 4.44E-16-1.00E-01-1.00E-01
0.2500 0.5000 -0.1250 1 7.31737E-16 kpt; spin; max resid(k); each
band:
2.45E-17 2.39E-17 2.14E-17 2.25E-17 1.50E-17 2.73E-17 3.81E-17 7.11E-17
5.12E-17 1.03E-16 2.79E-16 3.85E-16 2.25E-16 7.32E-16-1.00E-01-1.00E-01
0.3750 0.0000 0.5000 1 8.47030E-16 kpt; spin; max resid(k); each
band:
2.15E-17 2.64E-17 1.54E-17 2.51E-17 1.35E-17 1.83E-17 4.62E-17 6.53E-17
1.36E-16 8.22E-17 1.43E-16 1.59E-16 2.60E-16 8.47E-16-1.00E-01-1.00E-01
0.3750 0.1250 -0.3750 1 7.31687E-16 kpt; spin; max resid(k); each
band:
2.45E-17 2.39E-17 2.14E-17 2.25E-17 1.49E-17 2.73E-17 3.81E-17 7.11E-17
5.12E-17 1.03E-16 2.79E-16 3.85E-16 2.25E-16 7.32E-16-1.00E-01-1.00E-01
0.3750 0.2500 -0.2500 1 5.95927E-16 kpt; spin; max resid(k); each
band:
2.56E-17 2.31E-17 2.62E-17 1.86E-17 1.84E-17 2.70E-17 2.89E-17 3.13E-17
7.60E-17 1.57E-16 8.65E-17 3.53E-16 1.71E-16 5.96E-16-1.00E-01-1.00E-01
0.3750 0.3750 -0.1250 1 6.26801E-15 kpt; spin; max resid(k); each
band:
2.30E-17 1.61E-17 2.76E-17 2.05E-17 1.47E-17 2.57E-17 3.80E-17 1.77E-16
9.50E-17 1.53E-16 3.05E-16 3.30E-16 5.37E-16 6.27E-15-1.00E-01-1.00E-01
0.5000 0.0000 -0.3750 1 6.89891E-16 kpt; spin; max resid(k); each
band:
2.17E-17 2.32E-17 9.07E-18 2.13E-17 1.40E-17 1.93E-17 2.73E-17 8.26E-17
1.22E-16 6.97E-17 1.53E-16 1.23E-16 1.95E-16 6.90E-16-1.00E-01-1.00E-01
0.5000 0.1250 -0.2500 1 7.50578E-16 kpt; spin; max resid(k); each
band:
2.83E-17 2.06E-17 1.45E-17 1.86E-17 1.41E-17 2.27E-17 1.49E-17 5.28E-17
4.08E-17 1.24E-16 3.94E-16 3.91E-16 1.41E-16 7.51E-16-1.00E-01-1.00E-01
0.5000 0.2500 -0.1250 1 7.50629E-16 kpt; spin; max resid(k); each
band:
2.83E-17 2.05E-17 1.45E-17 1.86E-17 1.42E-17 2.27E-17 1.49E-17 5.27E-17
4.08E-17 1.24E-16 3.94E-16 3.90E-16 1.41E-16 7.51E-16-1.00E-01-1.00E-01
-0.3750 0.0000 -0.2500 1 2.20530E-16 kpt; spin; max resid(k); each
band:
3.22E-17 3.05E-17 1.19E-17 1.85E-17 1.62E-17 6.57E-17 3.38E-17 8.29E-17
1.06E-16 8.84E-17 1.33E-16 1.22E-16 1.76E-16 2.21E-16-1.00E-01-1.00E-01
-0.3750 0.1250 -0.1250 1 3.67305E-16 kpt; spin; max resid(k); each
band:
3.51E-17 2.35E-17 1.45E-17 1.66E-17 1.53E-17 2.46E-17 2.62E-17 5.80E-17
4.91E-17 1.22E-16 1.36E-16 3.24E-16 2.70E-16 3.67E-16-1.00E-01-1.00E-01
-0.2500 0.0000 -0.1250 1 1.91010E-16 kpt; spin; max resid(k); each
band:
5.00E-17 3.23E-17 1.67E-17 2.12E-17 2.17E-17 6.65E-17 2.61E-17 1.87E-16
6.03E-17 1.31E-16 1.51E-16 8.10E-17 1.41E-16 1.91E-16-1.00E-01-1.00E-01
0.0000 0.1250 0.0000 1 1.15928E-14 kpt; spin; max resid(k); each
band:
2.30E-17 3.89E-17 1.34E-17 2.64E-17 3.31E-17 1.42E-16 5.45E-17 7.26E-17
5.66E-17 5.83E-17 1.45E-16 8.48E-17 1.14E-16 1.16E-14-1.00E-01-1.00E-01
0.1250 0.0000 0.0000 1 5.67493E-16 kpt; spin; max resid(k); each
band:
7.10E-17 1.66E-17 1.65E-17 2.54E-17 2.54E-17 4.80E-17 2.29E-17 2.89E-17
2.89E-17 1.71E-16 4.87E-17 4.87E-17 3.04E-16 5.67E-16-1.00E-01-1.00E-01
outwf : prtvol=0 or 1, do not print more k-points.
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.80586064E+00 eigvalue= 5.85228404E-01 local=
-1.42212235E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -5.49028749E+02 Hartree= 2.74028767E+01 xc=
-2.08335137E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 2.64301634E+02 enl0= -3.25589456E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.74514374E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2745143742E+03 Ha. Also 2DEtotal= -0.746991601116E+04 eV
( non-var. 2DEtotal : -2.7451437430E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 4.4970966074 0.0000000000
1 1 2 1 2.2485479270 0.0000000000
1 1 3 1 2.2485479270 0.0000000000
1 1 1 2 -4.6094767396 0.0000000000
1 1 2 2 -2.3047370923 0.0000000000
1 1 3 2 -2.3047370923 0.0000000000
1 1 1 4 -68.0858049033 0.0000000000
1 1 2 4 -0.0000000002 0.0000000000
1 1 3 4 -0.0000000002 0.0000000000
2 1 1 1 2.2485479270 0.0000000000
2 1 2 1 4.4970966073 0.0000000000
2 1 3 1 2.2485486803 0.0000000000
2 1 1 2 -2.3047383751 0.0000000000
2 1 2 2 -4.6094767396 0.0000000000
2 1 3 2 -2.3047383645 0.0000000000
2 1 1 4 0.0000000014 0.0000000000
2 1 2 4 -68.0858049095 0.0000000000
2 1 3 4 -0.0000000014 0.0000000000
3 1 1 1 2.2485479270 0.0000000000
3 1 2 1 2.2485486803 0.0000000000
3 1 3 1 4.4970973607 0.0000000000
3 1 1 2 -2.3047383751 0.0000000000
3 1 2 2 -2.3047396473 0.0000000000
3 1 3 2 -4.6094780118 0.0000000000
3 1 1 4 0.0000000063 0.0000000000
3 1 2 4 -0.0000000060 0.0000000000
3 1 3 4 -68.0858049047 0.0000000000
1 2 1 1 -4.6094741847 0.0000000000
1 2 2 1 -2.3047383751 0.0000000000
1 2 3 1 -2.3047383751 0.0000000000
1 2 1 2 4.6161002286 0.0000000000
1 2 2 2 2.3080501136 0.0000000000
1 2 3 2 2.3080501136 0.0000000000
1 2 1 4 -44.5036087849 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -2.3047370923 0.0000000000
2 2 2 1 -4.6094741847 0.0000000000
2 2 3 1 -2.3047370924 0.0000000000
2 2 1 2 2.3080501136 0.0000000000
2 2 2 2 4.6161002286 0.0000000000
2 2 3 2 2.3080501150 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -44.5036087848 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -2.3047370923 0.0000000000
3 2 2 1 -2.3047358096 0.0000000000
3 2 3 1 -4.6094729020 0.0000000000
3 2 1 2 2.3080501136 0.0000000000
3 2 2 2 2.3080501150 0.0000000000
3 2 3 2 4.6161002300 0.0000000000
3 2 1 4 -0.0000000001 0.0000000000
3 2 2 4 0.0000000001 0.0000000000
3 2 3 4 -44.5036087850 0.0000000000
1 4 1 1 -68.0858088810 0.0000000000
1 4 2 1 0.0000000014 0.0000000000
1 4 3 1 0.0000000063 0.0000000000
1 4 1 2 -44.5036085839 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 -0.0000000001 0.0000000000
1 4 1 4 -274.5143742983 0.0000000000
1 4 2 4 91.5047914309 0.0000000000
1 4 3 4 91.5047914328 0.0000000000
2 4 1 1 -0.0000000002 0.0000000000
2 4 2 1 -68.0858088873 0.0000000000
2 4 3 1 -0.0000000063 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -44.5036085838 0.0000000000
2 4 3 2 0.0000000001 0.0000000000
2 4 1 4 91.5047914309 0.0000000000
2 4 2 4 -274.5143742983 0.0000000000
2 4 3 4 91.5047914346 0.0000000000
3 4 1 1 -0.0000000002 0.0000000000
3 4 2 1 -0.0000000014 0.0000000000
3 4 3 1 -68.0858088825 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -44.5036085839 0.0000000000
3 4 1 4 91.5047914328 0.0000000000
3 4 2 4 91.5047914346 0.0000000000
3 4 3 4 -274.5143742983 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0823625487 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000138 0.0000000000
1 1 1 2 -0.0844207648 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 -0.0000000002 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0823625211 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 -0.0844207182 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -0.0000000138 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0823625211 0.0000000000
3 1 1 2 0.0000000468 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0844207182 0.0000000000
1 2 1 1 -0.0844206244 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0845420248 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 -0.0844206714 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0845420247 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000000470 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.0844206714 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0845420247 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 4 12.1490448788 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 12.1490448789 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 12.1490448791 0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 4 2.1638075941 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
1 2 1 4 -2.0829693235 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000004 0.0000000000
2 1 2 4 2.1638075956 0.0000000000
3 1 2 4 -0.0000000004 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 -2.0829693236 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000003 0.0000000000
2 1 3 4 0.0000000004 0.0000000000
3 1 3 4 2.1638075948 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 3 4 -2.0829693235 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 4 1 1 2.1638069610 0.0000000000
2 4 1 1 0.0000000004 0.0000000000
3 4 1 1 -0.0000000004 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 2.1638069625 0.0000000000
3 4 2 1 0.0000000004 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000004 0.0000000000
3 4 3 1 2.1638069618 0.0000000000
1 4 1 2 -2.0829692915 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -2.0829692916 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -2.0829692915 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.028821E-04 -1.028819E-04 -1.028810E-04 1.468314E-03 1.468314E-03
1.468314E-03
Phonon frequencies in cm-1 :
- -2.258001E+01 -2.257997E+01 -2.257978E+01 3.222577E+02 3.222577E+02
- 3.222577E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.028819E-04 -1.028819E-04 -1.020927E-04 1.468314E-03 1.468314E-03
1.602483E-03
Phonon frequencies in cm-1 :
- -2.257997E+01 -2.257997E+01 -2.240676E+01 3.222577E+02 3.222577E+02
- 3.517043E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
-1.028821E-04 -1.028810E-04 -1.020935E-04 1.468314E-03 1.468314E-03
1.602483E-03
Phonon frequencies in cm-1 :
- -2.258001E+01 -2.257978E+01 -2.240693E+01 3.222577E+02 3.222577E+02
- 3.517043E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
-1.028819E-04 -1.028812E-04 -1.020935E-04 1.468314E-03 1.468314E-03
1.602483E-03
Phonon frequencies in cm-1 :
- -2.257997E+01 -2.257981E+01 -2.240693E+01 3.222577E+02 3.222577E+02
- 3.517043E+02
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0450000000E+01 1.0450000000E+01 1.0450000000E+01 Bohr
amu 6.97230000E+01 3.09737620E+01
diemac 1.00000000E+01
ecut 5.00000000E+01 Hartree
etotal1 -7.3556772313E+01
etotal2 -4.4697110287E+01
etotal3 -2.7451437419E+02
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
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 5
iscf2 -3
iscf3 5
ixc 11
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 4.18000000E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt -4 4 4 4 -4 4 4 4 -4
P mkmem1 10
P mkmem2 128
P mkmem3 128
P mkqmem1 10
P mkqmem2 128
P mkqmem3 128
P mk1mem1 10
P mk1mem2 128
P mk1mem3 128
natom 2
nband1 16
nband2 16
nband3 16
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 48 48 48
nkpt1 10
nkpt2 128
nkpt3 128
nqpt1 0
nqpt2 1
nqpt3 1
nstep 100
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.129535 0.964804 0.964804 0.003928 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.977308 1.977308 0.004505 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.129535 0.964804 0.964804 0.003928 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.977308 1.977308 0.004505 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.129535 0.964804 0.964804 0.003928 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.129535 0.964804 0.964804 0.003928 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.129535 0.964804 0.964804 0.003928 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.977308 1.977308 0.004505 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.068856 2.138573 0.002002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000001 2.078764 1.683090 0.000860 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000274 2.127167 0.000819 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.003015 2.026353 0.004790 0.000414 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000234 2.016700 0.000097 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.036198 2.085938 0.002433 0.000014 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.004444 2.128908 0.000057 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000946 2.053255 2.044049 0.000570 0.000007 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.129535 0.964804 0.964804 0.003928 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.129535 0.964804 0.964804 0.003928 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 2
rfdir1 0 0 0
rfdir2 1 1 1
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 2.8898344198E-05 2.8898344198E-05 2.8898344198E-05
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
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
tolvrs1 1.00000000E-20
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-09
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 2
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375
0.09375
0.18750 0.09375 0.09375 0.18750
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3824754574E+00 1.3824754574E+00 1.3824754574E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6125000000E+00 2.6125000000E+00 2.6125000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 15.00000
================================================================================
- Total cpu time (s,m,h): 21143.2 352.39 5.873
- Total wall clock time (s,m,h): 28801.1 480.02 8.000
- 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) 10971.499 51.9 12366.139 42.9 641227
- nonlop(apply) 3534.214 16.7 3990.471 13.9 570187
- fourwf(G->r) 1953.365 9.2 2230.194 7.7 204721
- projbd 1675.806 7.9 2878.329 10.0 1319017
- vtowfk3(contrib) 491.257 2.3 3412.738 11.8 -1
- cgwf3-O(npw) 412.276 1.9 466.730 1.6 -1
- nonlop(forces) 396.685 1.9 424.836 1.5 71520
- vtorho3-kpt loop 90.089 0.4 267.285 0.9 97
- xc:pot/=fourdp 22.193 0.1 286.064 1.0 227
- 61 others 339.459 1.6 647.824 2.2
- subtotal 19886.844 94.1 26970.610 93.6
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the
ABINIT group
(those specified in the GNU General Public License,
http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by
ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the
present run.
Note also that it will be of great value to readers of publications
presenting these results,
to read papers enabling them to understand the theoretical formalism and
details
of the ABINIT implementation.
For information on why they are suggested, see also
http://www.abinit.org/about/?text=acknowledgments.
[1] First-principles responses of solids to atomic displacements and
homogeneous electric fields:,
implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55,
10337 (1997).
Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
[2] Dynamical matrices, Born effective charges, dielectric permittivity
tensors, and ,
interatomic force constants from density-functional perturbation theory,
X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
[3] Ab initio pseudopotentials for electronic structure calculations of
poly-atomic systems,
using density-functional theory.
M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
Comment : Some pseudopotential generated using the FHI code were used.
[4] A brief introduction to the ABINIT software package.
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R.
Caracas, F. Jollet,
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V.
Olevano, F. Bruneval,
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
Z. Kristallogr. 220, 558-562 (2005).
Comment : the second generic paper describing the ABINIT project. Note that
this paper
should be cited, especially if you are using the GW part of ABINIT, as the
authors
of this part are not in the list of authors of the first paper.
The .pdf of the latter paper is available at
http://www.abinit.org/about/zfk_0505-06_558-562.pdf.
Note that it should not redistributed (Copyright by Oldenburg
Wissenshaftverlag,
the licence allows the authors to put it on the Web).
[5] First-principles computation of material properties : the ABINIT
software project.
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese,
L. Sindic,
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph.
Ghosez, J.-Y. Raty, D.C. Allan.
Computational Materials Science 25, 478-492 (2002).
http://dx.doi.org/10.1016/S0927-0256(02)00325-7
Comment : the original paper describing the ABINIT project.
================================================================================
Calculation completed.
.Delivered 29 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 21143.2 wall= 28801.2
- [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Anglade Pierre-Matthieu, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, matthieu verstraete, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, matthieu verstraete, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, ธนูสิทธิ์ บุรินทร์ประโคน, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, aromero, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Anglade Pierre-Matthieu, 09/11/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/11/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Aldo Humberto Romero, 09/11/2009
- Message not available
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/16/2009
- [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/17/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, matthieu verstraete, 09/17/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, ธนูสิทธิ์ บุรินทร์ประโคน, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, matthieu verstraete, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Anglade Pierre-Matthieu, 09/09/2009
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