forum@abinit.org
Subject: The ABINIT Users Mailing List ( CLOSED )
List archive
- From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
- To: forum@abinit.org, yucj@ghi.rwth-aachen.de
- Subject: Re: Spontaneous polarization in ABINIT
- Date: Tue, 20 Feb 2007 22:53:24 +0100
- Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:references; b=fqIHmbUb9lbakgMmQkR8VtxDuCH7BpiOqVsq/uagFENhqfhj52F9SjwbMomUnQ6JjJONC7DT6pQd85RIMX52gQ8oRd/08VqE6i0qeP1z8sbQUhbAMNLBuSNKLrYZWlHD51DolGKWKZmZVeviEmHoFQuGUwUhuWzq2NLF5mZGGHw=
same question with the two other attachements
On 2/20/07, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
Dear Yu Chol Jun
I'm really not the person who can explain you the way to extract polarization data from your berry phase calculation. Let's hope that someone will be able (and willing) to do that for you on the forum.
Best regards
PMA--
---------- Forwarded message ----------
From: Chol-Jun Yu < yucj@ghi.rwth-aachen.de >
Date: Feb 20, 2007 7:53 PM
Subject: Spontaneous polarization in ABINIT
To: Anglade Pierre-Matthieu < anglade@gmail.com>
Dear Anglade Pierre-Matthieu,
I knew that ABINIT can calculate the spontaneous polarization with Berry-phase
theory. So I calculated one of perovskites PbTiO3 and BiScO3. I wonder how to
know the value from the output file. The results are very strange for both
materials. I have attached the input and output files. Could you explain me
how to extract the polarization from the output file?
With best regards,
Yu Chol Jun
-----------------------------------------------------------------------------
Computational Materials Engineering(CME)
Center for Computational Engineering Science(CCES)
Institute of Mineral Engineering(GHI), RWTH Aachen
Mauerstrasse 5, D-52064 Aachen, Germany
Tel: ++49 241 80 94969
Fax: ++49 241 80 92271
e-mail: yucj@ghi.rwth-aachen.de
-----------------------------------------------------------------------------
Pierre-Matthieu Anglade
--
Pierre-Matthieu Anglade
.Version 5.2.4 of ABINIT
.(sequential version, prepared for a i686_linux_g95 computer)
Copyright (C) 1998-2006 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Tue 13 Feb 2007.
- input file -> PT_FullBerry.in
- output file -> PT_FullBerry.out
- root for input files -> PT_FullBerryi
- root for output files -> PT_FullBerryo
DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
2
lmnmax = 4 lnmax = 4 mband = 22 mffmem =
1
P mgfft = 45 mkmem = 18 mpssoang= 4 mpw =
4220
mqgrid = 3001 natom = 5 nfft = 72000 nkpt =
18
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 43.804 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 25.501 Mbytes ; DEN or POT disk file : 0.551 Mbytes.
================================================================================
DATASET 2 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 ixc =
2
lmnmax = 4 lnmax = 4 mband = 22 mffmem =
1
P mgfft = 45 mkmem = 36 mpssoang= 4 mpw =
4220
mqgrid = 3001 natom = 5 nfft = 72000 nkpt =
36
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 64.767 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 51.001 Mbytes ; DEN or POT disk file : 0.551 Mbytes.
================================================================================
DATASET 3 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 ixc =
2
lmnmax = 4 lnmax = 4 mband = 22 mffmem =
1
P mgfft = 45 mkmem = 84 mpssoang= 4 mpw =
4224
mqgrid = 3001 natom = 5 nfft = 72000 nkpt =
84
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 135.435 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 119.111 Mbytes ; DEN or POT disk file : 0.551 Mbytes.
================================================================================
DATASET 4 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 ixc =
2
lmnmax = 4 lnmax = 4 mband = 22 mffmem =
1
P mgfft = 45 mkmem = 36 mpssoang= 4 mpw =
4224
mqgrid = 3001 natom = 5 nfft = 72000 nkpt =
36
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 8 n1xccc = 0 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 64.818 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 51.049 Mbytes ; DEN or POT disk file : 0.551 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.3725780000E+00 7.3725780000E+00 7.8055760000E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
berryopt1 0
berryopt2 0
berryopt3 1
berryopt4 -1
bdberry1 0 0 0 0
bdberry2 0 0 0 0
bdberry3 1 22 0 0
bdberry4 0 0 0 0
diemac 4.00000000E+00
ecut 3.50000000E+01 Hartree
getden1 0
getden2 1
getden3 1
getden4 1
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
iscf1 5
iscf2 -2
iscf3 -2
iscf4 -2
istwfk1 2 0 3 0 0 7 0 0 0 0
0 0 4 0 5 0 0 9
istwfk2 2 0 3 0 0 7 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
4 0 5 0 0 9
istwfk3 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 1 0 1 0 0 0
0 1 0 1
istwfk4 1 0 1 0 0 1 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
1 0 1 0 0 1
ixc 2
jdtset 1 2 3 4
kberry1 0 0 0
kberry2 0 0 0
kberry3 0 0 1 0 0 -1
kberry4 0 0 0
kpt1 0.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
0.00000000E-01 0.00000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
0.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 0.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 5.00000000E-01 1.00000000E-01
0.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 0.00000000E-01 2.00000000E-01
5.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
0.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 0.00000000E-01 3.00000000E-01
5.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 5.00000000E-01 3.00000000E-01
0.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 0.00000000E-01 4.00000000E-01
5.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 5.00000000E-01 4.00000000E-01
0.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
0.00000000E-01 2.50000000E-01 0.00000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 2.50000000E-01 0.00000000E-01
-2.50000000E-01 2.50000000E-01 0.00000000E-01
0.00000000E-01 5.00000000E-01 0.00000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
0.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 0.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E-01 1.00000000E-01
-2.50000000E-01 0.00000000E-01 1.00000000E-01
0.00000000E-01 2.50000000E-01 1.00000000E-01
2.50000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 2.50000000E-01 1.00000000E-01
-2.50000000E-01 2.50000000E-01 1.00000000E-01
0.00000000E-01 5.00000000E-01 1.00000000E-01
2.50000000E-01 5.00000000E-01 1.00000000E-01
5.00000000E-01 5.00000000E-01 1.00000000E-01
-2.50000000E-01 5.00000000E-01 1.00000000E-01
0.00000000E-01 -2.50000000E-01 1.00000000E-01
2.50000000E-01 -2.50000000E-01 1.00000000E-01
5.00000000E-01 -2.50000000E-01 1.00000000E-01
-2.50000000E-01 -2.50000000E-01 1.00000000E-01
0.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 0.00000000E-01 2.00000000E-01
5.00000000E-01 0.00000000E-01 2.00000000E-01
-2.50000000E-01 0.00000000E-01 2.00000000E-01
0.00000000E-01 2.50000000E-01 2.00000000E-01
2.50000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 2.50000000E-01 2.00000000E-01
-2.50000000E-01 2.50000000E-01 2.00000000E-01
0.00000000E-01 5.00000000E-01 2.00000000E-01
2.50000000E-01 5.00000000E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
-2.50000000E-01 5.00000000E-01 2.00000000E-01
0.00000000E-01 -2.50000000E-01 2.00000000E-01
2.50000000E-01 -2.50000000E-01 2.00000000E-01
5.00000000E-01 -2.50000000E-01 2.00000000E-01
-2.50000000E-01 -2.50000000E-01 2.00000000E-01
0.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 0.00000000E-01 3.00000000E-01
5.00000000E-01 0.00000000E-01 3.00000000E-01
-2.50000000E-01 0.00000000E-01 3.00000000E-01
0.00000000E-01 2.50000000E-01 3.00000000E-01
2.50000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 2.50000000E-01 3.00000000E-01
-2.50000000E-01 2.50000000E-01 3.00000000E-01
0.00000000E-01 5.00000000E-01 3.00000000E-01
2.50000000E-01 5.00000000E-01 3.00000000E-01
5.00000000E-01 5.00000000E-01 3.00000000E-01
-2.50000000E-01 5.00000000E-01 3.00000000E-01
0.00000000E-01 -2.50000000E-01 3.00000000E-01
2.50000000E-01 -2.50000000E-01 3.00000000E-01
5.00000000E-01 -2.50000000E-01 3.00000000E-01
-2.50000000E-01 -2.50000000E-01 3.00000000E-01
0.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 0.00000000E-01 4.00000000E-01
5.00000000E-01 0.00000000E-01 4.00000000E-01
-2.50000000E-01 0.00000000E-01 4.00000000E-01
0.00000000E-01 2.50000000E-01 4.00000000E-01
2.50000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 2.50000000E-01 4.00000000E-01
-2.50000000E-01 2.50000000E-01 4.00000000E-01
0.00000000E-01 5.00000000E-01 4.00000000E-01
2.50000000E-01 5.00000000E-01 4.00000000E-01
5.00000000E-01 5.00000000E-01 4.00000000E-01
-2.50000000E-01 5.00000000E-01 4.00000000E-01
0.00000000E-01 -2.50000000E-01 4.00000000E-01
2.50000000E-01 -2.50000000E-01 4.00000000E-01
5.00000000E-01 -2.50000000E-01 4.00000000E-01
-2.50000000E-01 -2.50000000E-01 4.00000000E-01
0.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E-01 5.00000000E-01
0.00000000E-01 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
0.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 0.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 5.00000000E-01 1.00000000E-01
0.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 0.00000000E-01 2.00000000E-01
5.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
0.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 0.00000000E-01 3.00000000E-01
5.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 5.00000000E-01 3.00000000E-01
0.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 0.00000000E-01 4.00000000E-01
5.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 5.00000000E-01 4.00000000E-01
0.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 2.94903120E+01
kptopt1 1
kptopt2 1
kptopt3 2
kptopt4 1
kptrlatt1 4 0 0 0 4 0 0 0 4
kptrlatt2 4 0 0 0 4 0 0 0 10
kptrlatt3 4 0 0 0 4 0 0 0 10
kptrlatt4 4 0 0 0 4 0 0 0 10
P mkmem1 18
P mkmem2 36
P mkmem3 84
P mkmem4 36
natom 5
nband1 22
nband2 22
nband3 22
nband4 22
nberry1 1
nberry2 1
nberry3 2
nberry4 1
ndtset 4
ngfft 40 40 45
nkpt1 18
nkpt2 36
nkpt3 84
nkpt4 36
nstep 150
nsym 8
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
prtden1 1
prtden2 0
prtden3 0
prtden4 0
prtvol 3
spgroup 99
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
tolwfr 1.00000000E-20
typat 1 2 3 3 3
wtk1 0.01563 0.06250 0.03125 0.06250 0.06250 0.01563
0.03125 0.12500 0.06250 0.12500 0.12500 0.03125
0.01563 0.06250 0.03125 0.06250 0.06250 0.01563
wtk2 0.00625 0.02500 0.01250 0.02500 0.02500 0.00625
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.00625 0.02500 0.01250 0.02500 0.02500 0.00625
wtk3 0.00625 0.01250 0.00625 0.01250 0.01250 0.01250
0.01250 0.00625 0.01250 0.00625 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.00625 0.01250 0.00625 0.01250
0.01250 0.01250 0.01250 0.00625 0.01250 0.00625
wtk4 0.00625 0.02500 0.01250 0.02500 0.02500 0.00625
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.00625 0.02500 0.01250 0.02500 0.02500 0.00625
xangst 0.0000000000E-01 0.0000000000E-01 -3.9310752625E-03
1.9507001312E+00 1.9507001312E+00 2.2269205898E+00
1.9507001312E+00 1.9507001312E+00 4.1899084886E-01
0.0000000000E-01 1.9507001312E+00 2.5596455120E+00
1.9507001312E+00 0.0000000000E-01 2.5596455120E+00
xcart 0.0000000000E-01 0.0000000000E-01 -7.4286556229E-03
3.6862890000E+00 3.6862890000E+00 4.2082700168E+00
3.6862890000E+00 3.6862890000E+00 7.9177795322E-01
0.0000000000E-01 3.6862890000E+00 4.8370289948E+00
3.6862890000E+00 0.0000000000E-01 4.8370289948E+00
xred 0.0000000000E-01 0.0000000000E-01 -9.5171139490E-04
5.0000000000E-01 5.0000000000E-01 5.3913638363E-01
5.0000000000E-01 5.0000000000E-01 1.0143747921E-01
0.0000000000E-01 5.0000000000E-01 6.1968892427E-01
5.0000000000E-01 0.0000000000E-01 6.1968892427E-01
znucl 82.00000 22.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.3725780 0.0000000 0.0000000 G(1)= 0.1356378 0.0000000
0.0000000
R(2)= 0.0000000 7.3725780 0.0000000 G(2)= 0.0000000 0.1356378
0.0000000
R(3)= 0.0000000 0.0000000 7.8055760 G(3)= 0.0000000 0.0000000
0.1281135
Unit cell volume ucvol= 4.2427135E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.03724
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is
../../PseudoPotentials/Opium-LDA/82-Pb.LDA.opt.fhi
- pspatm: opening atomic psp file
../../PseudoPotentials/Opium-LDA/82-Pb.LDA.opt.fhi
OPIUM generated Pb potential
82.00000 14.00000 70131 znucl, zion, pspdat
6 2 3 3 1158 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm: epsatm= 99.17951646
--- l ekb(1:nproj) -->
0 -0.800000
1 4.356171
2 -8.331014
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is
../../PseudoPotentials/Opium-LDA/22-Ti.LDA.opt.fhi
- pspatm: opening atomic psp file
../../PseudoPotentials/Opium-LDA/22-Ti.LDA.opt.fhi
OPIUM generated Ti potential
22.00000 12.00000 70131 znucl, zion, pspdat
6 2 3 3 1124 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm: epsatm= 26.23261612
--- l ekb(1:nproj) -->
0 -0.360000
1 -2.503979
2 -3.763671
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is
../../PseudoPotentials/FHI-LDA/08-O.LDA.fhi
- pspatm: opening atomic psp file
../../PseudoPotentials/FHI-LDA/08-O.LDA.fhi
oxygen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang
(1992), l= 2 local
8.00000 6.00000 21003 znucl, zion, pspdat
6 7 3 2 473 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 3.67996594
--- l ekb(1:nproj) -->
0 2.914750
1 -2.952330
3 -3.448613
pspatm: atomic psp has been read and splines computed
6.00388934E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 22 bands with npw= 2089 for ikpt= 1
P newkpt: treating 22 bands with npw= 4220 for ikpt= 2
P newkpt: treating 22 bands with npw= 2112 for ikpt= 3
P newkpt: treating 22 bands with npw= 4190 for ikpt= 4
P newkpt: treating 22 bands with npw= 4192 for ikpt= 5
P newkpt: treating 22 bands with npw= 2106 for ikpt= 6
P newkpt: treating 22 bands with npw= 4181 for ikpt= 7
P newkpt: treating 22 bands with npw= 4197 for ikpt= 8
P newkpt: treating 22 bands with npw= 4192 for ikpt= 9
P newkpt: treating 22 bands with npw= 4197 for ikpt= 10
P newkpt: treating 22 bands with npw= 4200 for ikpt= 11
P newkpt: treating 22 bands with npw= 4176 for ikpt= 12
P newkpt: treating 22 bands with npw= 2090 for ikpt= 13
P newkpt: treating 22 bands with npw= 4194 for ikpt= 14
P newkpt: treating 22 bands with npw= 2106 for ikpt= 15
P newkpt: treating 22 bands with npw= 4188 for ikpt= 16
P newkpt: treating 22 bands with npw= 4192 for ikpt= 17
P newkpt: treating 22 bands with npw= 2100 for ikpt= 18
setup2: Arith. and geom. avg. npw (full set) are 4196.547 4196.533
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -163.54623174479 -1.635E+02 1.832E-01 1.136E+04 3.834E-01
3.834E-01
ETOT 2 -165.33942803080 -1.793E+00 1.196E-01 4.688E+03 5.165E-01
3.748E-01
ETOT 3 -165.77690781556 -4.375E-01 5.122E-02 8.522E+02 1.237E-01
2.512E-01
ETOT 4 -165.21442484288 5.625E-01 1.898E-02 2.160E+03 4.708E-01
2.196E-01
ETOT 5 -165.95234252667 -7.379E-01 6.942E-03 7.421E+02 2.842E-01
1.145E-01
ETOT 6 -166.01225108134 -5.991E-02 6.288E-03 5.629E+02 5.950E-02
1.241E-01
ETOT 7 -166.11564742594 -1.034E-01 2.787E-03 1.755E+01 1.245E-01
3.922E-02
ETOT 8 -166.11060725828 5.040E-03 6.270E-04 3.697E+01 1.799E-02
3.308E-02
ETOT 9 -166.10866033123 1.947E-03 1.261E-04 4.316E+01 8.825E-03
3.052E-02
ETOT 10 -166.08534683726 2.331E-02 4.948E-04 1.799E+02 7.635E-02
6.261E-02
ETOT 11 -166.11778983096 -3.244E-02 1.485E-03 9.206E+00 6.775E-02
1.603E-02
ETOT 12 -166.12065189719 -2.862E-03 6.345E-05 2.007E+00 8.703E-03
2.153E-02
ETOT 13 -166.12099795678 -3.461E-04 2.763E-05 2.169E+00 1.727E-03
2.030E-02
ETOT 14 -166.12133352177 -3.356E-04 8.476E-06 7.248E-01 1.096E-02
9.337E-03
ETOT 15 -166.12142846662 -9.494E-05 6.570E-06 1.980E-01 1.017E-02
1.231E-03
ETOT 16 -166.12145135036 -2.288E-05 1.248E-06 2.173E-02 1.241E-03
4.034E-04
ETOT 17 -166.12145585816 -4.508E-06 4.794E-07 5.207E-03 6.146E-04
2.319E-04
ETOT 18 -166.12145741871 -1.561E-06 2.163E-07 1.523E-03 2.105E-04
4.216E-04
ETOT 19 -166.12145775196 -3.333E-07 5.166E-08 6.641E-04 4.572E-04
2.534E-04
ETOT 20 -166.12145784302 -9.106E-08 3.742E-08 4.372E-04 1.351E-04
1.903E-04
ETOT 21 -166.12145790433 -6.132E-08 9.990E-09 1.127E-04 1.504E-04
1.236E-04
ETOT 22 -166.12145791531 -1.098E-08 8.363E-09 6.164E-05 8.856E-05
1.395E-04
ETOT 23 -166.12145792261 -7.298E-09 2.378E-09 1.517E-05 2.784E-05
1.457E-04
ETOT 24 -166.12145792331 -6.967E-10 1.453E-09 1.577E-05 9.710E-06
1.452E-04
ETOT 25 -166.12145792379 -4.797E-10 5.345E-10 1.819E-05 6.891E-06
1.399E-04
ETOT 26 -166.12145792513 -1.347E-09 4.233E-10 5.413E-06 7.422E-06
1.452E-04
ETOT 27 -166.12145792529 -1.625E-10 1.589E-10 4.264E-06 1.335E-06
1.466E-04
ETOT 28 -166.12145792559 -2.930E-10 8.294E-11 1.177E-06 5.018E-06
1.430E-04
ETOT 29 -166.12145792567 -8.572E-11 3.531E-11 1.312E-07 6.051E-07
1.436E-04
ETOT 30 -166.12145792569 -1.586E-11 1.450E-11 4.357E-08 2.134E-06
1.457E-04
ETOT 31 -166.12145792569 -3.723E-12 8.955E-12 1.082E-08 4.559E-07
1.456E-04
ETOT 32 -166.12145792570 -2.814E-12 2.849E-12 1.957E-09 5.738E-07
1.458E-04
ETOT 33 -166.12145792570 -1.393E-12 1.990E-12 4.571E-10 2.943E-07
1.460E-04
ETOT 34 -166.12145792570 0.000E-01 6.048E-13 4.297E-10 8.352E-08
1.460E-04
ETOT 35 -166.12145792570 2.842E-13 4.405E-13 1.465E-10 1.126E-07
1.459E-04
ETOT 36 -166.12145792570 2.558E-13 1.378E-13 7.681E-11 3.090E-08
1.459E-04
ETOT 37 -166.12145792570 -7.390E-13 1.016E-13 1.952E-11 1.043E-07
1.458E-04
ETOT 38 -166.12145792570 4.547E-13 3.147E-14 3.038E-11 4.151E-08
1.458E-04
ETOT 39 -166.12145792570 3.126E-13 2.276E-14 9.967E-12 1.811E-08
1.459E-04
ETOT 40 -166.12145792570 -1.279E-12 7.795E-15 6.543E-12 1.252E-08
1.458E-04
ETOT 41 -166.12145792570 5.969E-13 5.432E-15 1.447E-12 2.134E-08
1.459E-04
ETOT 42 -166.12145792570 3.411E-13 1.880E-15 1.068E-12 9.958E-10
1.458E-04
ETOT 43 -166.12145792570 -5.400E-13 1.205E-15 1.366E-12 1.900E-09
1.458E-04
ETOT 44 -166.12145792570 8.527E-13 5.617E-16 1.695E-12 5.864E-09
1.459E-04
ETOT 45 -166.12145792570 -8.527E-13 2.874E-16 1.649E-12 5.496E-09
1.458E-04
ETOT 46 -166.12145792570 -2.842E-14 1.867E-16 2.320E-12 8.637E-09
1.459E-04
ETOT 47 -166.12145792570 5.684E-14 9.411E-17 2.733E-13 5.842E-09
1.459E-04
ETOT 48 -166.12145792570 -5.684E-14 5.903E-17 2.118E-13 1.352E-09
1.459E-04
ETOT 49 -166.12145792570 3.411E-13 2.990E-17 2.636E-13 5.657E-10
1.459E-04
ETOT 50 -166.12145792570 -5.969E-13 1.834E-17 8.226E-14 1.529E-09
1.459E-04
ETOT 51 -166.12145792570 1.563E-12 9.814E-18 4.280E-14 1.895E-09
1.459E-04
ETOT 52 -166.12145792570 -6.821E-13 5.867E-18 1.823E-14 7.446E-10
1.459E-04
ETOT 53 -166.12145792570 5.684E-14 2.903E-18 8.823E-15 4.531E-10
1.459E-04
ETOT 54 -166.12145792570 -5.969E-13 1.963E-18 1.046E-14 2.984E-10
1.459E-04
ETOT 55 -166.12145792570 8.811E-13 9.619E-19 1.220E-14 1.949E-11
1.459E-04
ETOT 56 -166.12145792570 -7.390E-13 2.937E-19 6.306E-15 9.522E-11
1.459E-04
ETOT 57 -166.12145792570 1.705E-13 9.323E-20 3.371E-15 4.688E-11
1.459E-04
ETOT 58 -166.12145792570 7.105E-13 2.839E-20 6.067E-15 3.056E-10
1.459E-04
ETOT 59 -166.12145792570 -1.933E-12 9.982E-21 2.144E-15 2.967E-10
1.459E-04
At SCF step 59 max residual= 9.98E-21 < tolwfr= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.69668605E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.69668605E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.57997603E-05 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.0038E-21; max= 9.9820E-21
0.0000 0.0000 0.0000 1 9.36202E-21 kpt; spin; max resid(k); each
band:
1.45E-21 1.03E-21 1.40E-21 1.40E-21 3.33E-21 3.19E-21 1.60E-21 2.99E-21
2.99E-21 4.43E-21 1.20E-21 5.33E-21 4.77E-22 2.00E-21 2.01E-21 3.41E-21
5.08E-21 5.00E-21 7.11E-21 9.36E-21 5.24E-21 5.45E-21
0.2500 0.0000 0.0000 1 8.40477E-21 kpt; spin; max resid(k); each
band:
1.41E-21 9.83E-22 3.36E-21 2.46E-21 6.25E-22 3.48E-21 1.34E-21 7.98E-21
2.98E-21 5.20E-21 8.40E-21 5.40E-21 4.81E-22 3.01E-21 4.06E-21 2.91E-21
3.73E-21 4.95E-21 8.29E-21 5.48E-21 6.34E-21 3.47E-21
0.5000 0.0000 0.0000 1 9.47462E-21 kpt; spin; max resid(k); each
band:
1.38E-21 3.95E-21 1.06E-21 1.95E-21 1.64E-21 1.72E-21 4.11E-21 4.93E-21
6.55E-21 2.98E-21 4.14E-21 3.85E-21 2.33E-22 4.84E-21 5.17E-21 8.05E-21
5.55E-22 2.59E-22 1.35E-21 9.47E-21 6.76E-21 2.77E-21
0.2500 0.2500 0.0000 1 8.21264E-21 kpt; spin; max resid(k); each
band:
1.50E-21 9.82E-22 2.14E-21 3.34E-21 5.59E-22 2.97E-21 3.03E-21 8.21E-21
3.57E-21 2.22E-21 5.91E-21 5.42E-21 4.01E-22 2.18E-21 5.12E-21 3.72E-21
3.36E-21 3.13E-21 4.85E-21 3.43E-21 5.87E-21 4.14E-21
0.5000 0.2500 0.0000 1 7.05475E-21 kpt; spin; max resid(k); each
band:
1.40E-21 3.81E-21 1.03E-21 1.92E-21 6.13E-22 4.16E-21 1.52E-21 5.09E-21
3.50E-21 3.44E-21 3.38E-21 6.30E-21 3.61E-21 1.96E-21 3.02E-21 1.67E-21
7.05E-21 2.34E-21 4.32E-21 1.75E-21 3.69E-21 5.60E-21
0.5000 0.5000 0.0000 1 8.09122E-21 kpt; spin; max resid(k); each
band:
1.28E-21 3.06E-21 2.97E-21 1.05E-21 7.42E-21 2.81E-21 2.81E-21 1.10E-21
4.25E-21 3.89E-21 3.89E-21 2.13E-21 3.34E-21 4.00E-21 3.56E-21 4.66E-21
4.66E-21 3.16E-21 7.03E-21 1.26E-21 3.12E-21 8.09E-21
0.0000 0.0000 0.2500 1 9.28955E-21 kpt; spin; max resid(k); each
band:
1.39E-21 3.94E-21 1.71E-21 1.74E-21 2.68E-21 3.06E-21 3.01E-21 3.41E-21
3.41E-21 7.93E-22 7.52E-21 5.73E-21 3.39E-22 3.22E-21 3.22E-21 5.03E-21
7.99E-21 9.29E-21 7.22E-21 2.87E-21 5.42E-21 6.21E-21
0.2500 0.0000 0.2500 1 8.42581E-21 kpt; spin; max resid(k); each
band:
1.35E-21 3.94E-21 3.20E-21 2.49E-21 2.81E-21 3.30E-21 1.08E-21 3.34E-21
7.27E-21 4.19E-21 8.43E-21 5.57E-21 3.81E-22 2.64E-21 3.46E-21 3.57E-21
7.91E-21 3.50E-21 5.04E-21 6.47E-21 6.37E-21 6.25E-21
0.5000 0.0000 0.2500 1 7.85000E-21 kpt; spin; max resid(k); each
band:
6.50E-21 3.53E-21 3.85E-21 1.80E-21 4.34E-21 4.64E-21 3.53E-21 7.59E-21
3.26E-21 4.82E-21 4.24E-21 4.50E-21 2.93E-22 5.29E-21 6.40E-21 5.52E-21
3.96E-21 5.11E-21 5.74E-21 7.85E-21 4.11E-21 7.82E-21
0.2500 0.2500 0.2500 1 9.54199E-21 kpt; spin; max resid(k); each
band:
6.47E-21 3.99E-21 1.59E-21 3.22E-21 2.37E-21 3.07E-21 3.21E-21 4.83E-21
8.10E-21 2.99E-21 5.69E-21 5.26E-21 3.19E-22 3.56E-21 4.13E-21 1.88E-21
5.10E-21 9.54E-21 7.44E-21 5.61E-21 4.49E-21 4.49E-21
0.5000 0.2500 0.2500 1 8.18132E-21 kpt; spin; max resid(k); each
band:
6.21E-21 3.97E-21 3.87E-21 2.13E-21 9.48E-22 3.75E-21 3.03E-21 8.18E-21
6.23E-21 4.67E-21 3.42E-21 3.81E-21 5.27E-22 3.87E-21 2.40E-21 1.81E-21
3.13E-21 3.76E-21 6.08E-21 5.66E-21 2.49E-21 5.42E-21
0.5000 0.5000 0.2500 1 9.10042E-21 kpt; spin; max resid(k); each
band:
1.29E-21 4.24E-21 2.09E-21 1.89E-21 2.69E-22 2.69E-22 6.32E-21 9.10E-21
4.00E-21 5.86E-21 1.10E-21 1.10E-21 2.35E-21 3.44E-21 3.86E-21 3.62E-21
5.27E-21 7.24E-21 5.00E-21 4.17E-21 2.31E-21 8.82E-21
0.0000 0.0000 0.5000 1 9.98195E-21 kpt; spin; max resid(k); each
band:
7.32E-21 4.43E-22 2.50E-21 3.13E-21 5.07E-21 2.90E-21 3.39E-21 3.84E-21
3.84E-21 9.77E-22 8.27E-21 5.42E-21 8.40E-22 7.76E-21 1.38E-21 1.39E-21
7.36E-21 3.32E-21 4.89E-21 6.90E-21 4.65E-21 9.98E-21
0.2500 0.0000 0.5000 1 9.08283E-21 kpt; spin; max resid(k); each
band:
6.35E-21 1.72E-21 3.32E-21 1.48E-21 4.62E-21 3.18E-21 3.38E-21 3.65E-21
7.12E-21 4.69E-21 7.15E-21 5.53E-21 7.63E-21 3.50E-21 2.93E-21 3.21E-21
2.69E-21 1.99E-21 9.08E-21 2.36E-21 4.74E-21 4.38E-21
0.5000 0.0000 0.5000 1 9.70759E-21 kpt; spin; max resid(k); each
band:
6.29E-21 3.97E-21 2.07E-21 1.62E-21 3.69E-21 3.60E-21 2.75E-21 3.48E-21
4.97E-21 9.23E-21 4.90E-21 4.03E-21 6.86E-21 2.16E-21 7.81E-21 5.90E-21
5.85E-21 9.22E-21 5.20E-21 5.03E-21 9.71E-21 5.54E-21
0.2500 0.2500 0.5000 1 7.72745E-21 kpt; spin; max resid(k); each
band:
6.08E-21 1.76E-21 3.69E-21 3.22E-21 4.37E-21 3.02E-21 3.13E-21 4.05E-21
5.51E-21 4.19E-21 5.08E-21 4.83E-21 6.69E-21 5.98E-21 5.03E-21 3.18E-21
6.76E-21 6.18E-21 7.73E-21 3.70E-21 2.30E-21 6.80E-21
0.5000 0.2500 0.5000 1 9.77318E-21 kpt; spin; max resid(k); each
band:
5.98E-21 2.85E-21 2.43E-21 1.48E-21 3.42E-21 3.43E-21 2.72E-21 5.23E-21
5.61E-21 3.15E-21 9.88E-22 3.83E-21 3.00E-21 4.85E-21 2.53E-21 2.83E-21
7.35E-21 2.56E-21 3.64E-21 9.77E-21 3.44E-21 5.55E-21
0.5000 0.5000 0.5000 1 8.76601E-21 kpt; spin; max resid(k); each
band:
1.28E-21 1.89E-21 2.57E-21 1.32E-21 2.57E-22 2.57E-22 2.78E-21 6.34E-21
4.05E-21 1.56E-21 9.16E-22 9.16E-22 3.91E-21 4.61E-21 4.61E-21 1.06E-21
5.02E-21 3.94E-21 8.77E-21 5.18E-21 4.28E-21 6.78E-21
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.000951711395
0.500000000000 0.500000000000 0.539136383626
0.500000000000 0.500000000000 0.101437479210
0.000000000000 0.500000000000 0.619688924271
0.500000000000 0.000000000000 0.619688924271
rms dE/dt= 5.3451E-04; max dE/dt= 8.1220E-04; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000531279325
2 0.000000000000 0.000000000000 -0.001170669861
3 0.000000000000 0.000000000000 -0.001146042669
4 0.000000000000 0.000000000000 0.000812198886
5 0.000000000000 0.000000000000 0.000812198886
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00393107526254
2 1.95070013122272 1.95070013122272 2.22692058976221
3 1.95070013122272 1.95070013122272 0.41899084885990
4 0.00000000000000 1.95070013122272 2.55964551200354
5 1.95070013122272 0.00000000000000 2.55964551200354
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00007219024086
2 -0.00000000000000 -0.00000000000000 0.00014585250012
3 -0.00000000000000 -0.00000000000000 0.00014269742329
4 -0.00000000000000 -0.00000000000000 -0.00010817984128
5 -0.00000000000000 -0.00000000000000 -0.00010817984128
frms,max,avg= 6.8436196E-05 1.4585250E-04 0.000E+00 0.000E+00 4.126E-06
h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00371217119925
2 -0.00000000000000 -0.00000000000000 0.00750003662318
3 -0.00000000000000 -0.00000000000000 0.00733779605979
4 -0.00000000000000 -0.00000000000000 -0.00556283074186
5 -0.00000000000000 -0.00000000000000 -0.00556283074186
frms,max,avg= 3.5191305E-03 7.5000366E-03 0.000E+00 0.000E+00 2.122E-04
e/A
length scales= 7.372578000000 7.372578000000 7.805576000000 bohr
= 3.901400262445 3.901400262445 4.130532936367 angstroms
Fermi (or HOMO) energy (hartree) = 0.05805 Average Vxc (hartree)=
-0.43433
Eigenvalues (hartree) for nkpt= 18 k points:
kpt# 1, nband= 22, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.96911 -1.14107 -1.13914 -1.13914 -0.60006 -0.56211 -0.55028
-0.51186
-0.51186 -0.50988 -0.50566 -0.49953 -0.16698 -0.09121 -0.09121
-0.07473
-0.02241 -0.02241 -0.01394 -0.00271 0.00353 0.00353
kpt# 2, nband= 22, wtk= 0.06250, kpt= 0.2500 0.0000 0.0000 (reduced
coord)
-1.96908 -1.14104 -1.14043 -1.13909 -0.59013 -0.56036 -0.54868
-0.51295
-0.51176 -0.51080 -0.50542 -0.49916 -0.19425 -0.09158 -0.08289
-0.07974
-0.02230 -0.02219 -0.01937 -0.01664 -0.00539 0.01379
kpt# 3, nband= 22, wtk= 0.03125, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-1.96904 -1.14176 -1.14095 -1.13904 -0.57903 -0.55763 -0.54864
-0.51387
-0.51171 -0.51166 -0.50230 -0.50216 -0.21137 -0.11372 -0.06889
-0.06623
-0.05218 -0.04670 -0.02234 -0.01671 -0.00205 0.05805
kpt# 4, nband= 22, wtk= 0.06250, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-1.96904 -1.14100 -1.14039 -1.14036 -0.58072 -0.55868 -0.55042
-0.51292
-0.51189 -0.50947 -0.50255 -0.49865 -0.21083 -0.09471 -0.08707
-0.07222
-0.05828 -0.04888 -0.01841 -0.00457 0.00659 0.02822
kpt# 5, nband= 22, wtk= 0.06250, kpt= 0.5000 0.2500 0.0000 (reduced
coord)
-1.96901 -1.14170 -1.14091 -1.14032 -0.57049 -0.55639 -0.55330
-0.51271
-0.51096 -0.50615 -0.50102 -0.49978 -0.22473 -0.11255 -0.08574
-0.07939
-0.05403 -0.04745 -0.04289 -0.00166 0.01074 0.02963
kpt# 6, nband= 22, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-1.96897 -1.14163 -1.14163 -1.14082 -0.56320 -0.55548 -0.55548
-0.51191
-0.50843 -0.50080 -0.50080 -0.49766 -0.23830 -0.11900 -0.10058
-0.06800
-0.06800 -0.04605 -0.04605 -0.01589 -0.00682 0.03455
kpt# 7, nband= 22, wtk= 0.03125, kpt= 0.0000 0.0000 0.2500 (reduced
coord)
-1.96910 -1.14178 -1.13912 -1.13912 -0.59354 -0.56019 -0.54829
-0.51236
-0.51236 -0.50984 -0.50535 -0.50186 -0.19387 -0.09045 -0.09045
-0.06935
-0.02864 -0.02864 -0.01696 -0.00039 0.00754 0.00754
kpt# 8, nband= 22, wtk= 0.12500, kpt= 0.2500 0.0000 0.2500 (reduced
coord)
-1.96906 -1.14172 -1.14042 -1.13907 -0.58511 -0.55922 -0.54611
-0.51229
-0.51210 -0.51079 -0.50550 -0.49933 -0.20856 -0.10111 -0.08120
-0.07458
-0.04343 -0.03327 -0.03310 -0.01027 -0.00033 0.02673
kpt# 9, nband= 22, wtk= 0.06250, kpt= 0.5000 0.0000 0.2500 (reduced
coord)
-1.96903 -1.14172 -1.14164 -1.13902 -0.57768 -0.55539 -0.54482
-0.51267
-0.51222 -0.51173 -0.50349 -0.49868 -0.21978 -0.11535 -0.07925
-0.07251
-0.06214 -0.05526 -0.03096 -0.01365 0.00278 0.04037
kpt# 10, nband= 22, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced
coord)
-1.96903 -1.14166 -1.14036 -1.14036 -0.57643 -0.55907 -0.54799
-0.51201
-0.51185 -0.50851 -0.50178 -0.49765 -0.21325 -0.10876 -0.10627
-0.08521
-0.05809 -0.05776 -0.00765 0.00032 0.00993 0.01688
kpt# 11, nband= 22, wtk= 0.12500, kpt= 0.5000 0.2500 0.2500 (reduced
coord)
-1.96899 -1.14166 -1.14158 -1.14030 -0.56882 -0.55670 -0.55059
-0.51163
-0.51058 -0.50459 -0.49987 -0.49666 -0.21965 -0.11765 -0.11500
-0.10472
-0.07405 -0.04981 -0.01667 0.00256 0.00682 0.01503
kpt# 12, nband= 22, wtk= 0.03125, kpt= 0.5000 0.5000 0.2500 (reduced
coord)
-1.96896 -1.14160 -1.14160 -1.14150 -0.55810 -0.55810 -0.55674
-0.51062
-0.50837 -0.49643 -0.49641 -0.49641 -0.22472 -0.12074 -0.11557
-0.11557
-0.10036 -0.05907 -0.05312 0.00613 0.00613 0.03414
kpt# 13, nband= 22, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced
coord)
-1.96908 -1.14248 -1.13909 -1.13909 -0.58649 -0.55809 -0.54652
-0.51286
-0.51286 -0.50980 -0.50510 -0.50436 -0.21188 -0.09244 -0.09046
-0.09046
-0.03177 -0.03177 -0.01983 0.00989 0.00989 0.04287
kpt# 14, nband= 22, wtk= 0.06250, kpt= 0.2500 0.0000 0.5000 (reduced
coord)
-1.96905 -1.14241 -1.14039 -1.13904 -0.58045 -0.55770 -0.54306
-0.51282
-0.51096 -0.51078 -0.50624 -0.49929 -0.22075 -0.11337 -0.08081
-0.08010
-0.05452 -0.04041 -0.03577 -0.00732 0.00764 0.03583
kpt# 15, nband= 22, wtk= 0.03125, kpt= 0.5000 0.0000 0.5000 (reduced
coord)
-1.96901 -1.14232 -1.14169 -1.13899 -0.57735 -0.55304 -0.53921
-0.51279
-0.51176 -0.51121 -0.50520 -0.49541 -0.22768 -0.12267 -0.09782
-0.07249
-0.06218 -0.05484 -0.05177 -0.01183 0.01655 0.02825
kpt# 16, nband= 22, wtk= 0.06250, kpt= 0.2500 0.2500 0.5000 (reduced
coord)
-1.96901 -1.14234 -1.14034 -1.14033 -0.57287 -0.55946 -0.54448
-0.51200
-0.51087 -0.50685 -0.50152 -0.49676 -0.21756 -0.12088 -0.11234
-0.09924
-0.07316 -0.06039 -0.00455 0.00538 0.00822 0.01635
kpt# 17, nband= 22, wtk= 0.06250, kpt= 0.5000 0.2500 0.5000 (reduced
coord)
-1.96898 -1.14226 -1.14163 -1.14028 -0.56894 -0.55704 -0.54563
-0.51113
-0.50949 -0.50304 -0.49877 -0.49350 -0.21519 -0.13113 -0.12748
-0.11411
-0.09218 -0.06093 -0.03750 0.00974 0.00984 0.02931
kpt# 18, nband= 22, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-1.96894 -1.14218 -1.14157 -1.14157 -0.56042 -0.56042 -0.55019
-0.50932
-0.50831 -0.49483 -0.49226 -0.49226 -0.20416 -0.13792 -0.13792
-0.12528
-0.10016 -0.09878 -0.08921 0.03050 0.03050 0.03368
,Min el dens= 3.7883E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 5.5323E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5111
,Max el dens= 1.3453E+00 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6222
, next max= 1.3184E+00 el/bohr^3 at reduced coord. 0.5000 0.5250 0.6222
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 9.11857661348398E+01
Hartree energy = 3.56109149900496E+01
XC energy = -2.47695164047113E+01
Ewald energy = -1.31926361560599E+02
PspCore energy = 1.41510599290616E+01
Loc. psp. energy= -9.08556813043919E+01
NL psp energy= -5.95176397099459E+01
>>>>>>>>> Etotal= -1.66121457925698E+02
Other information on the energy :
Total energy(eV)= -4.52039486531673E+03 ; Band energy (Ha)=
-2.0436590664E+01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.69668605E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.69668605E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.57997603E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9588E+00
GPa]
- sigma(1 1)= 1.97023280E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.97023280E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.93589553E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.3725780 0.0000000 0.0000000 G(1)= 0.1356378 0.0000000
0.0000000
R(2)= 0.0000000 7.3725780 0.0000000 G(2)= 0.0000000 0.1356378
0.0000000
R(3)= 0.0000000 0.0000000 7.8055760 G(3)= 0.0000000 0.0000000
0.1281135
Unit cell volume ucvol= 4.2427135E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.03724
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file PT_FullBerryo_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 2089, make ikpt,npw= 1 2089
- newkpt: read input wf with ikpt,npw= 2 4220, make ikpt,npw= 2 4220
- newkpt: read input wf with ikpt,npw= 3 2112, make ikpt,npw= 3 2112
- newkpt: read input wf with ikpt,npw= 4 4190, make ikpt,npw= 4 4190
- newkpt: read input wf with ikpt,npw= 5 4192, make ikpt,npw= 5 4192
- newkpt: read input wf with ikpt,npw= 6 2106, make ikpt,npw= 6 2106
- newkpt: read input wf with ikpt,npw= 7 4197, make ikpt,npw= 7 4197
- newkpt: read input wf with ikpt,npw= 8 4198, make ikpt,npw= 8 4198
- newkpt: read input wf with ikpt,npw= 9 4214, make ikpt,npw= 9 4214
- newkpt: read input wf with ikpt,npw= 10 4213, make ikpt,npw= 10 4213
- newkpt: read input wf with ikpt,npw= 11 4196, make ikpt,npw= 11 4196
- newkpt: read input wf with ikpt,npw= 12 4212, make ikpt,npw= 12 4212
- newkpt: read input wf with ikpt,npw= 13 4201, make ikpt,npw= 13 4201
- newkpt: read input wf with ikpt,npw= 14 4206, make ikpt,npw= 14 4206
- newkpt: read input wf with ikpt,npw= 15 4194, make ikpt,npw= 15 4194
- newkpt: read input wf with ikpt,npw= 16 4201, make ikpt,npw= 16 4201
- newkpt: read input wf with ikpt,npw= 17 4204, make ikpt,npw= 17 4204
- newkpt: read input wf with ikpt,npw= 18 4168, make ikpt,npw= 18 4168
- newkpt: read input wf with ikpt,npw= 19 4149, make ikpt,npw= 19 4149
- newkpt: read input wf with ikpt,npw= 20 4200, make ikpt,npw= 20 4200
- newkpt: read input wf with ikpt,npw= 21 4210, make ikpt,npw= 21 4210
- newkpt: read input wf with ikpt,npw= 22 4202, make ikpt,npw= 22 4202
- newkpt: read input wf with ikpt,npw= 23 4196, make ikpt,npw= 23 4196
- newkpt: read input wf with ikpt,npw= 24 4176, make ikpt,npw= 24 4176
- newkpt: read input wf with ikpt,npw= 25 4164, make ikpt,npw= 25 4164
- newkpt: read input wf with ikpt,npw= 26 4183, make ikpt,npw= 26 4183
- newkpt: read input wf with ikpt,npw= 27 4196, make ikpt,npw= 27 4196
- newkpt: read input wf with ikpt,npw= 28 4186, make ikpt,npw= 28 4186
- newkpt: read input wf with ikpt,npw= 29 4198, make ikpt,npw= 29 4198
- newkpt: read input wf with ikpt,npw= 30 4184, make ikpt,npw= 30 4184
- newkpt: read input wf with ikpt,npw= 31 2090, make ikpt,npw= 31 2090
- newkpt: read input wf with ikpt,npw= 32 4194, make ikpt,npw= 32 4194
- newkpt: read input wf with ikpt,npw= 33 2106, make ikpt,npw= 33 2106
- newkpt: read input wf with ikpt,npw= 34 4188, make ikpt,npw= 34 4188
- newkpt: read input wf with ikpt,npw= 35 4192, make ikpt,npw= 35 4192
- newkpt: read input wf with ikpt,npw= 36 2100, make ikpt,npw= 36 2100
================================================================================
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and
eigenvalues=
6.89E-21 6.08E-21 7.73E-21 7.73E-21 3.43E-21 8.46E-21 6.35E-21
4.67E-21
4.67E-21 6.43E-21 5.88E-21 7.86E-21 2.52E-21 7.64E-21 7.65E-21
8.08E-21
4.35E-21 4.77E-21 6.87E-21 6.58E-21 6.41E-21 6.11E-21
-1.9691E+00 -1.1411E+00 -1.1391E+00 -1.1391E+00 -6.0006E-01 -5.6211E-01
-5.5028E-01 -5.1186E-01 -5.1186E-01 -5.0988E-01 -5.0566E-01 -4.9953E-01
-1.6698E-01 -9.1211E-02 -9.1211E-02 -7.4730E-02 -2.2412E-02 -2.2412E-02
-1.3937E-02 -2.7050E-03 3.5343E-03 3.5343E-03
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and
eigenvalues=
6.76E-21 6.10E-21 5.01E-21 4.92E-21 1.78E-21 8.03E-21 5.85E-21
7.19E-21
4.64E-21 7.05E-21 5.94E-21 7.40E-21 2.41E-21 8.10E-21 7.98E-21
7.81E-21
9.59E-21 6.80E-21 6.90E-21 6.10E-21 5.80E-21 7.71E-21
-1.9691E+00 -1.1410E+00 -1.1404E+00 -1.1391E+00 -5.9013E-01 -5.6036E-01
-5.4868E-01 -5.1295E-01 -5.1176E-01 -5.1080E-01 -5.0542E-01 -4.9916E-01
-1.9425E-01 -9.1575E-02 -8.2888E-02 -7.9736E-02 -2.2298E-02 -2.2192E-02
-1.9371E-02 -1.6643E-02 -5.3897E-03 1.3792E-02
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and
eigenvalues=
6.67E-21 5.32E-21 6.12E-21 8.50E-21 3.14E-21 6.95E-21 6.32E-21
7.59E-21
8.11E-21 4.61E-21 6.46E-21 5.59E-21 1.55E-21 5.83E-21 4.96E-21
5.71E-21
7.51E-21 6.29E-21 3.55E-21 5.61E-21 3.55E-21 8.35E-21
-1.9690E+00 -1.1418E+00 -1.1410E+00 -1.1390E+00 -5.7903E-01 -5.5763E-01
-5.4864E-01 -5.1387E-01 -5.1171E-01 -5.1166E-01 -5.0230E-01 -5.0216E-01
-2.1137E-01 -1.1372E-01 -6.8889E-02 -6.6231E-02 -5.2185E-02 -4.6699E-02
-2.2342E-02 -1.6711E-02 -2.0527E-03 5.8052E-02
Non-SCF case, kpt 4 ( 0.25000 0.25000 0.00000), residuals and
eigenvalues=
6.84E-21 6.19E-21 3.95E-21 5.02E-21 1.63E-21 7.21E-21 4.88E-21
5.96E-21
6.60E-21 5.76E-21 6.76E-21 7.36E-21 3.40E-21 2.57E-21 5.60E-21
6.56E-21
5.90E-21 6.20E-21 7.88E-21 6.13E-21 8.38E-21 8.08E-21
-1.9690E+00 -1.1410E+00 -1.1404E+00 -1.1404E+00 -5.8072E-01 -5.5868E-01
-5.5042E-01 -5.1292E-01 -5.1189E-01 -5.0947E-01 -5.0255E-01 -4.9865E-01
-2.1083E-01 -9.4709E-02 -8.7074E-02 -7.2217E-02 -5.8284E-02 -4.8878E-02
-1.8409E-02 -4.5678E-03 6.5854E-03 2.8222E-02
Non-SCF case, kpt 5 ( 0.50000 0.25000 0.00000), residuals and
eigenvalues=
6.60E-21 5.30E-21 6.18E-21 8.03E-21 6.32E-21 7.12E-21 5.51E-21
7.84E-21
6.63E-21 7.75E-21 5.02E-21 6.90E-21 7.83E-21 8.89E-21 7.82E-21
6.45E-21
7.94E-21 3.27E-21 5.00E-21 7.50E-21 7.58E-21 6.21E-21
-1.9690E+00 -1.1417E+00 -1.1409E+00 -1.1403E+00 -5.7049E-01 -5.5639E-01
-5.5330E-01 -5.1271E-01 -5.1096E-01 -5.0615E-01 -5.0102E-01 -4.9978E-01
-2.2473E-01 -1.1255E-01 -8.5742E-02 -7.9391E-02 -5.4029E-02 -4.7452E-02
-4.2886E-02 -1.6568E-03 1.0741E-02 2.9635E-02
Non-SCF case, kpt 6 ( 0.50000 0.50000 0.00000), residuals and
eigenvalues=
6.34E-21 4.83E-21 4.41E-21 6.10E-21 5.15E-21 6.52E-21 6.52E-21
4.31E-21
5.00E-21 5.56E-21 5.56E-21 5.71E-21 4.29E-21 6.78E-21 4.84E-21
8.56E-21
8.46E-21 4.27E-21 5.92E-21 7.89E-21 8.96E-21 7.61E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1408E+00 -5.6320E-01 -5.5548E-01
-5.5548E-01 -5.1191E-01 -5.0843E-01 -5.0080E-01 -5.0080E-01 -4.9766E-01
-2.3830E-01 -1.1900E-01 -1.0058E-01 -6.8003E-02 -6.8003E-02 -4.6046E-02
-4.6046E-02 -1.5889E-02 -6.8180E-03 3.4552E-02
Non-SCF case, kpt 7 ( 0.00000 0.00000 0.10000), residuals and
eigenvalues=
4.63E-21 5.26E-21 1.62E-21 1.62E-21 3.65E-21 6.41E-21 8.69E-21
6.05E-21
6.55E-21 4.31E-21 4.50E-21 9.53E-21 8.42E-21 9.78E-21 8.19E-21
5.76E-21
8.61E-21 5.30E-21 5.97E-21 9.15E-21 3.64E-21 7.80E-21
-1.9691E+00 -1.1412E+00 -1.1391E+00 -1.1391E+00 -5.9884E-01 -5.6176E-01
-5.4989E-01 -5.1196E-01 -5.1196E-01 -5.0987E-01 -5.0560E-01 -4.9997E-01
-1.7342E-01 -9.1021E-02 -9.1021E-02 -6.9267E-02 -2.3950E-02 -2.3950E-02
-1.4561E-02 -6.7873E-03 4.5405E-03 4.5405E-03
Non-SCF case, kpt 8 ( 0.25000 0.00000 0.10000), residuals and
eigenvalues=
3.54E-21 5.68E-21 7.24E-21 8.13E-21 6.47E-21 4.97E-21 5.47E-21
7.45E-21
9.02E-21 1.73E-21 8.29E-21 2.42E-21 6.22E-21 9.52E-21 8.97E-21
9.71E-21
8.54E-21 4.90E-21 6.79E-21 7.41E-21 5.87E-21 6.46E-21
-1.9691E+00 -1.1412E+00 -1.1404E+00 -1.1391E+00 -5.8915E-01 -5.6016E-01
-5.4822E-01 -5.1281E-01 -5.1186E-01 -5.1080E-01 -5.0538E-01 -4.9922E-01
-1.9719E-01 -9.3847E-02 -8.2480E-02 -7.7537E-02 -2.7916E-02 -2.6548E-02
-1.5501E-02 -1.5370E-02 -9.7753E-03 1.7288E-02
Non-SCF case, kpt 9 ( 0.50000 0.00000 0.10000), residuals and
eigenvalues=
7.25E-21 9.12E-21 4.39E-21 6.23E-21 9.68E-21 8.85E-21 2.25E-21
6.26E-21
7.96E-21 3.33E-21 8.20E-21 7.64E-21 8.69E-21 6.88E-21 8.97E-21
3.11E-21
6.63E-21 8.82E-21 8.61E-21 6.39E-21 8.37E-21 7.38E-21
-1.9690E+00 -1.1418E+00 -1.1411E+00 -1.1390E+00 -5.7867E-01 -5.5721E-01
-5.4806E-01 -5.1365E-01 -5.1177E-01 -5.1172E-01 -5.0239E-01 -5.0158E-01
-2.1302E-01 -1.1387E-01 -6.8340E-02 -6.7634E-02 -5.7808E-02 -4.8525E-02
-1.6625E-02 -1.5963E-02 -8.5795E-03 5.4595E-02
Non-SCF case, kpt 10 ( 0.25000 0.25000 0.10000), residuals and
eigenvalues=
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21
8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21
3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
-1.9690E+00 -1.1411E+00 -1.1404E+00 -1.1404E+00 -5.7986E-01 -5.5876E-01
-5.5003E-01 -5.1272E-01 -5.1192E-01 -5.0931E-01 -5.0238E-01 -4.9845E-01
-2.1114E-01 -9.7511E-02 -9.1873E-02 -7.8809E-02 -5.2185E-02 -4.9741E-02
-1.2820E-02 -9.1128E-03 6.9860E-03 2.5689E-02
Non-SCF case, kpt 11 ( 0.50000 0.25000 0.10000), residuals and
eigenvalues=
8.69E-21 4.62E-21 8.18E-21 4.93E-21 8.55E-21 8.25E-21 9.93E-21
4.40E-21
6.91E-21 6.11E-21 8.13E-21 8.61E-21 7.17E-21 9.43E-21 8.10E-21
6.58E-21
6.93E-21 8.95E-21 6.45E-21 7.40E-21 7.15E-21 4.22E-21
-1.9690E+00 -1.1417E+00 -1.1410E+00 -1.1403E+00 -5.7000E-01 -5.5644E-01
-5.5300E-01 -5.1248E-01 -5.1092E-01 -5.0582E-01 -5.0080E-01 -4.9921E-01
-2.2375E-01 -1.1275E-01 -9.3037E-02 -8.9314E-02 -5.9392E-02 -3.9117E-02
-3.4963E-02 -4.6013E-03 1.1050E-02 2.4071E-02
Non-SCF case, kpt 12 ( 0.50000 0.50000 0.10000), residuals and
eigenvalues=
5.70E-21 6.41E-21 9.52E-21 6.13E-21 7.99E-21 4.69E-21 4.79E-21
6.37E-21
3.48E-21 7.93E-21 6.95E-21 4.44E-21 8.59E-21 4.28E-21 5.86E-21
6.94E-21
8.25E-21 8.57E-21 7.58E-21 1.91E-21 8.81E-21 4.31E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1410E+00 -5.6198E-01 -5.5601E-01
-5.5601E-01 -5.1167E-01 -5.0841E-01 -4.9994E-01 -4.9994E-01 -4.9745E-01
-2.3600E-01 -1.1924E-01 -1.0054E-01 -8.4980E-02 -8.4980E-02 -2.8057E-02
-2.8057E-02 -2.5624E-02 -1.6284E-02 3.4468E-02
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.20000), residuals and
eigenvalues=
6.69E-21 7.35E-21 4.56E-21 4.57E-21 4.56E-21 8.23E-21 4.28E-21
5.84E-21
5.84E-21 8.60E-21 6.22E-21 6.52E-21 7.48E-21 6.86E-21 7.04E-21
7.19E-21
6.29E-21 7.54E-21 5.33E-21 9.90E-21 4.99E-21 7.38E-21
-1.9691E+00 -1.1416E+00 -1.1391E+00 -1.1391E+00 -5.9560E-01 -5.6080E-01
-5.4889E-01 -5.1221E-01 -5.1221E-01 -5.0985E-01 -5.0544E-01 -5.0113E-01
-1.8697E-01 -9.0615E-02 -9.0615E-02 -6.5474E-02 -2.7133E-02 -2.7133E-02
-1.6050E-02 -7.0952E-03 6.5474E-03 6.5474E-03
Non-SCF case, kpt 14 ( 0.25000 0.00000 0.20000), residuals and
eigenvalues=
5.60E-21 7.82E-21 5.37E-21 4.87E-21 1.37E-21 2.53E-21 9.19E-21
7.31E-21
9.58E-21 5.41E-21 3.62E-21 6.29E-21 8.92E-21 6.78E-21 9.35E-21
6.99E-21
7.47E-21 7.16E-21 6.12E-21 8.71E-21 7.69E-21 6.09E-21
-1.9691E+00 -1.1415E+00 -1.1404E+00 -1.1391E+00 -5.8664E-01 -5.5960E-01
-5.4695E-01 -5.1239E-01 -5.1213E-01 -5.1080E-01 -5.0540E-01 -4.9931E-01
-2.0440E-01 -9.8344E-02 -8.1595E-02 -7.4825E-02 -3.7807E-02 -3.1332E-02
-2.8137E-02 -1.1701E-02 -3.8583E-03 2.3601E-02
Non-SCF case, kpt 15 ( 0.50000 0.00000 0.20000), residuals and
eigenvalues=
9.20E-21 3.52E-21 6.52E-21 9.82E-21 3.94E-21 3.39E-21 2.44E-21
9.21E-21
3.25E-21 3.87E-21 7.07E-21 3.49E-21 4.75E-21 9.39E-21 9.57E-21
5.92E-21
9.42E-21 8.29E-21 6.22E-21 8.10E-21 6.53E-21 9.47E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1390E+00 -5.7797E-01 -5.5610E-01
-5.4621E-01 -5.1305E-01 -5.1205E-01 -5.1173E-01 -5.0305E-01 -4.9976E-01
-2.1724E-01 -1.1456E-01 -7.1538E-02 -7.1528E-02 -6.4272E-02 -5.2840E-02
-2.3215E-02 -1.4410E-02 -3.9827E-03 4.5722E-02
Non-SCF case, kpt 16 ( 0.25000 0.25000 0.20000), residuals and
eigenvalues=
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21
4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21
6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
-1.9690E+00 -1.1415E+00 -1.1404E+00 -1.1404E+00 -5.7769E-01 -5.5895E-01
-5.4884E-01 -5.1218E-01 -5.1198E-01 -5.0885E-01 -5.0198E-01 -4.9795E-01
-2.1229E-01 -1.0460E-01 -1.0223E-01 -8.2949E-02 -5.6631E-02 -5.1455E-02
-1.0285E-02 -3.3123E-03 8.5061E-03 2.0029E-02
Non-SCF case, kpt 17 ( 0.50000 0.25000 0.20000), residuals and
eigenvalues=
5.73E-21 7.87E-21 3.00E-21 3.53E-21 7.49E-22 9.82E-21 5.86E-21
2.96E-21
6.35E-21 9.61E-21 9.67E-21 6.66E-21 6.45E-21 6.33E-21 6.89E-21
9.50E-21
9.90E-21 3.91E-21 6.06E-21 7.78E-21 9.92E-21 8.92E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1403E+00 -5.6910E-01 -5.5660E-01
-5.5172E-01 -5.1192E-01 -5.1076E-01 -5.0504E-01 -5.0022E-01 -4.9765E-01
-2.2119E-01 -1.1372E-01 -1.1063E-01 -9.9266E-02 -6.9439E-02 -4.3098E-02
-2.0244E-02 -9.6099E-04 1.0012E-02 1.4047E-02
Non-SCF case, kpt 18 ( 0.50000 0.50000 0.20000), residuals and
eigenvalues=
7.39E-21 4.93E-21 4.58E-21 4.01E-21 2.19E-21 7.78E-21 7.41E-21
8.47E-21
9.25E-21 2.62E-21 9.05E-21 2.80E-21 3.33E-21 5.11E-21 7.07E-21
8.14E-21
7.45E-21 9.60E-21 9.94E-21 6.43E-21 6.42E-21 3.56E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1413E+00 -5.5875E-01 -5.5732E-01
-5.5732E-01 -5.1102E-01 -5.0838E-01 -4.9774E-01 -4.9774E-01 -4.9684E-01
-2.2938E-01 -1.2004E-01 -1.0638E-01 -1.0638E-01 -1.0042E-01 -4.7445E-02
-3.9439E-02 -4.2654E-03 -4.2654E-03 3.4279E-02
Non-SCF case, kpt 19 ( 0.00000 0.00000 0.30000), residuals and
eigenvalues=
6.01E-21 2.09E-21 3.46E-21 3.49E-21 3.45E-21 4.48E-21 1.62E-21
7.55E-21
7.54E-21 6.13E-21 9.78E-21 9.10E-21 4.98E-21 4.95E-21 4.93E-21
8.22E-21
9.84E-21 7.56E-21 5.54E-21 9.17E-21 8.36E-21 5.63E-21
-1.9691E+00 -1.1420E+00 -1.1391E+00 -1.1391E+00 -5.9142E-01 -5.5956E-01
-5.4771E-01 -5.1252E-01 -5.1252E-01 -5.0983E-01 -5.0527E-01 -5.0261E-01
-2.0002E-01 -9.0365E-02 -9.0365E-02 -7.5595E-02 -2.9858E-02 -2.9858E-02
-1.7843E-02 8.3845E-03 8.3845E-03 9.6814E-03
Non-SCF case, kpt 20 ( 0.25000 0.00000 0.30000), residuals and
eigenvalues=
3.68E-21 4.84E-21 9.83E-21 4.09E-21 4.56E-21 3.98E-21 3.45E-21
8.34E-21
7.69E-21 4.57E-21 8.39E-21 7.69E-21 5.10E-21 8.75E-21 6.42E-21
8.07E-21
7.62E-21 3.86E-21 8.21E-21 5.91E-21 9.71E-21 6.34E-21
-1.9691E+00 -1.1419E+00 -1.1404E+00 -1.1391E+00 -5.8362E-01 -5.5881E-01
-5.4522E-01 -5.1246E-01 -5.1178E-01 -5.1079E-01 -5.0566E-01 -4.9933E-01
-2.1252E-01 -1.0424E-01 -8.0931E-02 -7.5355E-02 -4.8277E-02 -3.6625E-02
-3.4365E-02 -9.1558E-03 2.6974E-03 2.9630E-02
Non-SCF case, kpt 21 ( 0.50000 0.00000 0.30000), residuals and
eigenvalues=
9.18E-21 4.23E-21 6.02E-21 9.29E-21 6.94E-21 5.30E-21 8.90E-21
6.27E-21
6.55E-21 8.31E-21 6.49E-21 5.57E-21 3.89E-21 7.87E-21 6.99E-21
5.55E-21
7.34E-21 6.89E-21 6.24E-21 5.86E-21 8.33E-21 6.15E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1390E+00 -5.7749E-01 -5.5468E-01
-5.4327E-01 -5.1240E-01 -5.1226E-01 -5.1174E-01 -5.0397E-01 -4.9763E-01
-2.2228E-01 -1.1662E-01 -8.6245E-02 -7.2968E-02 -5.9947E-02 -5.7526E-02
-3.7988E-02 -1.3003E-02 8.8647E-03 3.5197E-02
Non-SCF case, kpt 22 ( 0.25000 0.25000 0.30000), residuals and
eigenvalues=
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21
7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21
7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
-1.9690E+00 -1.1419E+00 -1.1404E+00 -1.1403E+00 -5.7524E-01 -5.5919E-01
-5.4703E-01 -5.1202E-01 -5.1152E-01 -5.0811E-01 -5.0162E-01 -4.9737E-01
-2.1439E-01 -1.1271E-01 -1.0903E-01 -8.8344E-02 -6.3948E-02 -5.9088E-02
-5.3395E-03 2.6829E-03 1.1769E-02 1.3901E-02
Non-SCF case, kpt 23 ( 0.50000 0.25000 0.30000), residuals and
eigenvalues=
7.63E-21 2.34E-21 8.52E-21 9.80E-21 6.64E-21 2.66E-21 7.76E-21
8.34E-21
2.87E-21 4.60E-21 7.09E-21 8.07E-21 6.52E-21 3.50E-21 6.35E-21
7.38E-21
4.62E-21 9.28E-21 9.40E-21 9.61E-21 9.38E-21 7.40E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1403E+00 -5.6871E-01 -5.5680E-01
-5.4924E-01 -5.1141E-01 -5.1032E-01 -5.0413E-01 -4.9953E-01 -4.9567E-01
-2.1816E-01 -1.2312E-01 -1.1751E-01 -1.0882E-01 -7.9238E-02 -5.4924E-02
-1.9939E-02 5.4783E-03 7.1291E-03 1.8029E-02
Non-SCF case, kpt 24 ( 0.50000 0.50000 0.30000), residuals and
eigenvalues=
7.10E-21 2.89E-21 2.33E-21 2.33E-21 5.47E-21 6.15E-21 7.04E-21
3.17E-21
8.18E-21 5.19E-21 6.02E-21 7.85E-21 7.92E-21 2.34E-21 2.18E-21
1.99E-21
9.79E-21 3.73E-21 4.42E-21 6.46E-21 6.43E-21 4.12E-21
-1.9690E+00 -1.1417E+00 -1.1416E+00 -1.1416E+00 -5.5884E-01 -5.5884E-01
-5.5473E-01 -5.1022E-01 -5.0835E-01 -4.9599E-01 -4.9511E-01 -4.9511E-01
-2.1947E-01 -1.2339E-01 -1.2339E-01 -1.2166E-01 -1.0029E-01 -6.9571E-02
-6.6717E-02 1.4900E-02 1.4900E-02 3.3998E-02
Non-SCF case, kpt 25 ( 0.00000 0.00000 0.40000), residuals and
eigenvalues=
5.56E-21 9.48E-21 2.88E-21 2.72E-21 6.41E-21 4.65E-21 9.04E-21
5.21E-21
5.21E-21 2.78E-21 7.46E-21 5.89E-21 5.86E-21 8.09E-21 8.10E-21
8.19E-21
9.07E-21 6.96E-21 9.58E-21 8.13E-21 5.18E-21 5.15E-21
-1.9691E+00 -1.1423E+00 -1.1391E+00 -1.1391E+00 -5.8789E-01 -5.5851E-01
-5.4683E-01 -5.1276E-01 -5.1276E-01 -5.0981E-01 -5.0514E-01 -5.0387E-01
-2.0882E-01 -9.0390E-02 -9.0390E-02 -8.7627E-02 -3.1344E-02 -3.1344E-02
-1.9293E-02 9.5120E-03 9.5120E-03 3.1745E-02
Non-SCF case, kpt 26 ( 0.25000 0.00000 0.40000), residuals and
eigenvalues=
3.07E-21 1.00E-20 6.48E-21 4.42E-21 3.09E-21 8.81E-21 2.49E-21
9.19E-21
7.04E-21 5.72E-21 7.85E-21 5.66E-21 4.79E-21 6.27E-21 7.81E-21
6.83E-21
6.13E-21 7.70E-21 5.26E-21 8.37E-21 5.75E-21 8.48E-21
-1.9690E+00 -1.1423E+00 -1.1404E+00 -1.1390E+00 -5.8130E-01 -5.5804E-01
-5.4368E-01 -5.1272E-01 -5.1120E-01 -5.1079E-01 -5.0605E-01 -4.9930E-01
-2.1855E-01 -1.1052E-01 -8.0775E-02 -7.8507E-02 -5.3365E-02 -3.9757E-02
-3.5555E-02 -7.7523E-03 6.5370E-03 3.4137E-02
Non-SCF case, kpt 27 ( 0.50000 0.00000 0.40000), residuals and
eigenvalues=
6.48E-21 5.18E-21 7.19E-21 1.88E-21 2.35E-21 5.34E-21 1.57E-21
9.63E-21
9.93E-21 6.22E-21 4.84E-21 7.91E-21 7.70E-21 8.00E-21 7.21E-21
7.02E-21
4.20E-21 8.89E-21 4.07E-21 7.05E-21 9.81E-21 7.52E-21
-1.9690E+00 -1.1422E+00 -1.1417E+00 -1.1390E+00 -5.7735E-01 -5.5350E-01
-5.4040E-01 -5.1268E-01 -5.1175E-01 -5.1152E-01 -5.0482E-01 -4.9601E-01
-2.2621E-01 -1.2042E-01 -9.5296E-02 -7.2804E-02 -6.0942E-02 -5.6282E-02
-4.8169E-02 -1.2112E-02 1.6191E-02 2.8589E-02
Non-SCF case, kpt 28 ( 0.25000 0.25000 0.40000), residuals and
eigenvalues=
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21
4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21
9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
-1.9690E+00 -1.1422E+00 -1.1403E+00 -1.1403E+00 -5.7349E-01 -5.5939E-01
-5.4525E-01 -5.1201E-01 -5.1104E-01 -5.0726E-01 -5.0150E-01 -4.9693E-01
-2.1661E-01 -1.1870E-01 -1.1163E-01 -9.5909E-02 -7.1241E-02 -6.0116E-02
-4.0361E-03 4.8465E-03 9.6070E-03 1.5136E-02
Non-SCF case, kpt 29 ( 0.50000 0.25000 0.40000), residuals and
eigenvalues=
7.03E-21 7.73E-21 5.46E-21 2.07E-21 1.12E-21 2.92E-21 5.73E-21
5.26E-21
8.68E-21 5.46E-21 9.35E-21 7.73E-21 9.93E-21 3.57E-21 5.24E-21
7.67E-21
7.78E-21 6.44E-21 6.91E-21 7.09E-21 6.92E-21 8.12E-21
-1.9690E+00 -1.1421E+00 -1.1416E+00 -1.1403E+00 -5.6882E-01 -5.5697E-01
-5.4669E-01 -5.1119E-01 -5.0974E-01 -5.0336E-01 -4.9898E-01 -4.9409E-01
-2.1595E-01 -1.2946E-01 -1.2442E-01 -1.1276E-01 -8.8691E-02 -5.9813E-02
-3.2060E-02 8.8389E-03 9.2541E-03 2.5913E-02
Non-SCF case, kpt 30 ( 0.50000 0.50000 0.40000), residuals and
eigenvalues=
6.14E-21 7.53E-21 4.21E-21 4.26E-21 7.60E-21 7.43E-21 9.10E-21
9.90E-21
5.68E-21 6.37E-21 3.82E-21 4.88E-21 7.18E-21 4.60E-21 2.87E-21
8.35E-21
4.78E-21 8.10E-21 7.11E-21 7.83E-21 8.03E-21 4.06E-21
-1.9689E+00 -1.1421E+00 -1.1416E+00 -1.1416E+00 -5.6000E-01 -5.6000E-01
-5.5145E-01 -5.0957E-01 -5.0832E-01 -4.9518E-01 -4.9304E-01 -4.9304E-01
-2.0908E-01 -1.3421E-01 -1.3421E-01 -1.2397E-01 -1.0020E-01 -8.9445E-02
-8.4348E-02 2.6661E-02 2.6661E-02 3.3765E-02
Non-SCF case, kpt 31 ( 0.00000 0.00000 0.50000), residuals and
eigenvalues=
3.60E-21 5.12E-21 5.01E-21 5.45E-21 7.43E-21 9.10E-21 4.54E-21
5.81E-21
5.81E-21 2.37E-21 5.64E-21 6.80E-21 5.65E-21 6.75E-21 4.16E-21
4.17E-21
4.84E-21 7.76E-21 6.73E-21 6.74E-21 4.97E-21 8.75E-21
-1.9691E+00 -1.1425E+00 -1.1391E+00 -1.1391E+00 -5.8649E-01 -5.5809E-01
-5.4652E-01 -5.1286E-01 -5.1286E-01 -5.0980E-01 -5.0510E-01 -5.0436E-01
-2.1188E-01 -9.2439E-02 -9.0462E-02 -9.0462E-02 -3.1773E-02 -3.1773E-02
-1.9831E-02 9.8904E-03 9.8904E-03 4.2874E-02
Non-SCF case, kpt 32 ( 0.25000 0.00000 0.50000), residuals and
eigenvalues=
3.95E-21 2.82E-21 5.19E-21 7.60E-21 8.44E-21 8.16E-21 5.30E-21
5.67E-21
9.00E-21 6.53E-21 4.71E-21 7.91E-21 6.56E-21 3.15E-21 5.15E-21
2.93E-21
4.31E-21 4.00E-21 7.70E-21 8.49E-21 4.67E-21 6.10E-21
-1.9690E+00 -1.1424E+00 -1.1404E+00 -1.1390E+00 -5.8045E-01 -5.5770E-01
-5.4306E-01 -5.1282E-01 -5.1096E-01 -5.1078E-01 -5.0624E-01 -4.9929E-01
-2.2075E-01 -1.1337E-01 -8.0810E-02 -8.0097E-02 -5.4524E-02 -4.0406E-02
-3.5771E-02 -7.3157E-03 7.6439E-03 3.5829E-02
Non-SCF case, kpt 33 ( 0.50000 0.00000 0.50000), residuals and
eigenvalues=
3.85E-21 5.34E-21 3.98E-21 7.83E-21 8.28E-21 7.07E-21 6.04E-21
5.51E-21
7.95E-21 1.29E-21 6.71E-21 6.70E-21 6.14E-21 2.69E-21 5.20E-21
8.29E-21
6.84E-21 3.98E-21 7.27E-21 3.29E-21 4.89E-21 2.77E-21
-1.9690E+00 -1.1423E+00 -1.1417E+00 -1.1390E+00 -5.7735E-01 -5.5304E-01
-5.3921E-01 -5.1279E-01 -5.1176E-01 -5.1121E-01 -5.0520E-01 -4.9541E-01
-2.2768E-01 -1.2267E-01 -9.7816E-02 -7.2487E-02 -6.2182E-02 -5.4845E-02
-5.1768E-02 -1.1828E-02 1.6550E-02 2.8248E-02
Non-SCF case, kpt 34 ( 0.25000 0.25000 0.50000), residuals and
eigenvalues=
3.93E-21 2.83E-21 5.74E-21 5.21E-21 2.34E-21 7.18E-21 5.27E-21
6.81E-21
6.31E-21 6.64E-21 6.60E-21 7.34E-21 8.99E-21 2.91E-21 4.32E-21
5.06E-21
3.79E-21 3.85E-21 4.64E-21 5.68E-21 7.57E-21 9.65E-21
-1.9690E+00 -1.1423E+00 -1.1403E+00 -1.1403E+00 -5.7287E-01 -5.5946E-01
-5.4448E-01 -5.1200E-01 -5.1087E-01 -5.0685E-01 -5.0152E-01 -4.9676E-01
-2.1756E-01 -1.2088E-01 -1.1234E-01 -9.9239E-02 -7.3155E-02 -6.0390E-02
-4.5496E-03 5.3794E-03 8.2213E-03 1.6349E-02
Non-SCF case, kpt 35 ( 0.50000 0.25000 0.50000), residuals and
eigenvalues=
3.89E-21 3.92E-21 4.40E-21 7.70E-21 7.12E-21 6.49E-21 5.60E-21
6.68E-21
5.64E-21 6.69E-21 3.52E-21 6.92E-21 5.11E-21 5.19E-21 2.48E-21
6.56E-21
6.53E-21 3.00E-21 4.93E-21 6.82E-21 7.95E-21 9.09E-21
-1.9690E+00 -1.1423E+00 -1.1416E+00 -1.1403E+00 -5.6894E-01 -5.5704E-01
-5.4563E-01 -5.1113E-01 -5.0949E-01 -5.0304E-01 -4.9877E-01 -4.9350E-01
-2.1519E-01 -1.3113E-01 -1.2748E-01 -1.1411E-01 -9.2184E-02 -6.0931E-02
-3.7502E-02 9.7363E-03 9.8376E-03 2.9309E-02
Non-SCF case, kpt 36 ( 0.50000 0.50000 0.50000), residuals and
eigenvalues=
6.26E-21 3.04E-21 4.75E-21 7.58E-21 4.96E-21 4.96E-21 5.65E-21
5.64E-21
4.80E-21 5.34E-21 3.52E-21 3.52E-21 7.70E-21 2.50E-21 2.50E-21
8.34E-21
5.00E-21 7.56E-21 5.93E-21 9.27E-21 9.01E-21 8.36E-21
-1.9689E+00 -1.1422E+00 -1.1416E+00 -1.1416E+00 -5.6042E-01 -5.6042E-01
-5.5019E-01 -5.0932E-01 -5.0831E-01 -4.9483E-01 -4.9226E-01 -4.9226E-01
-2.0416E-01 -1.3792E-01 -1.3792E-01 -1.2528E-01 -1.0016E-01 -9.8780E-02
-8.9214E-02 3.0500E-02 3.0500E-02 3.3677E-02
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.2890E-21; max= 9.9994E-21
0.0000 0.0000 0.0000 1 8.46290E-21 kpt; spin; max resid(k); each
band:
6.89E-21 6.08E-21 7.73E-21 7.73E-21 3.43E-21 8.46E-21 6.35E-21 4.67E-21
4.67E-21 6.43E-21 5.88E-21 7.86E-21 2.52E-21 7.64E-21 7.65E-21 8.08E-21
4.35E-21 4.77E-21 6.87E-21 6.58E-21 6.41E-21 6.11E-21
0.2500 0.0000 0.0000 1 9.58819E-21 kpt; spin; max resid(k); each
band:
6.76E-21 6.10E-21 5.01E-21 4.92E-21 1.78E-21 8.03E-21 5.85E-21 7.19E-21
4.64E-21 7.05E-21 5.94E-21 7.40E-21 2.41E-21 8.10E-21 7.98E-21 7.81E-21
9.59E-21 6.80E-21 6.90E-21 6.10E-21 5.80E-21 7.71E-21
0.5000 0.0000 0.0000 1 8.49952E-21 kpt; spin; max resid(k); each
band:
6.67E-21 5.32E-21 6.12E-21 8.50E-21 3.14E-21 6.95E-21 6.32E-21 7.59E-21
8.11E-21 4.61E-21 6.46E-21 5.59E-21 1.55E-21 5.83E-21 4.96E-21 5.71E-21
7.51E-21 6.29E-21 3.55E-21 5.61E-21 3.55E-21 8.35E-21
0.2500 0.2500 0.0000 1 8.38386E-21 kpt; spin; max resid(k); each
band:
6.84E-21 6.19E-21 3.95E-21 5.02E-21 1.63E-21 7.21E-21 4.88E-21 5.96E-21
6.60E-21 5.76E-21 6.76E-21 7.36E-21 3.40E-21 2.57E-21 5.60E-21 6.56E-21
5.90E-21 6.20E-21 7.88E-21 6.13E-21 8.38E-21 8.08E-21
0.5000 0.2500 0.0000 1 8.89195E-21 kpt; spin; max resid(k); each
band:
6.60E-21 5.30E-21 6.18E-21 8.03E-21 6.32E-21 7.12E-21 5.51E-21 7.84E-21
6.63E-21 7.75E-21 5.02E-21 6.90E-21 7.83E-21 8.89E-21 7.82E-21 6.45E-21
7.94E-21 3.27E-21 5.00E-21 7.50E-21 7.58E-21 6.21E-21
0.5000 0.5000 0.0000 1 8.96037E-21 kpt; spin; max resid(k); each
band:
6.34E-21 4.83E-21 4.41E-21 6.10E-21 5.15E-21 6.52E-21 6.52E-21 4.31E-21
5.00E-21 5.56E-21 5.56E-21 5.71E-21 4.29E-21 6.78E-21 4.84E-21 8.56E-21
8.46E-21 4.27E-21 5.92E-21 7.89E-21 8.96E-21 7.61E-21
0.0000 0.0000 0.1000 1 9.78351E-21 kpt; spin; max resid(k); each
band:
4.63E-21 5.26E-21 1.62E-21 1.62E-21 3.65E-21 6.41E-21 8.69E-21 6.05E-21
6.55E-21 4.31E-21 4.50E-21 9.53E-21 8.42E-21 9.78E-21 8.19E-21 5.76E-21
8.61E-21 5.30E-21 5.97E-21 9.15E-21 3.64E-21 7.80E-21
0.2500 0.0000 0.1000 1 9.71389E-21 kpt; spin; max resid(k); each
band:
3.54E-21 5.68E-21 7.24E-21 8.13E-21 6.47E-21 4.97E-21 5.47E-21 7.45E-21
9.02E-21 1.73E-21 8.29E-21 2.42E-21 6.22E-21 9.52E-21 8.97E-21 9.71E-21
8.54E-21 4.90E-21 6.79E-21 7.41E-21 5.87E-21 6.46E-21
0.5000 0.0000 0.1000 1 9.68147E-21 kpt; spin; max resid(k); each
band:
7.25E-21 9.12E-21 4.39E-21 6.23E-21 9.68E-21 8.85E-21 2.25E-21 6.26E-21
7.96E-21 3.33E-21 8.20E-21 7.64E-21 8.69E-21 6.88E-21 8.97E-21 3.11E-21
6.63E-21 8.82E-21 8.61E-21 6.39E-21 8.37E-21 7.38E-21
0.2500 0.2500 0.1000 1 9.39248E-21 kpt; spin; max resid(k); each
band:
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21 8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21 3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
0.5000 0.2500 0.1000 1 9.93319E-21 kpt; spin; max resid(k); each
band:
8.69E-21 4.62E-21 8.18E-21 4.93E-21 8.55E-21 8.25E-21 9.93E-21 4.40E-21
6.91E-21 6.11E-21 8.13E-21 8.61E-21 7.17E-21 9.43E-21 8.10E-21 6.58E-21
6.93E-21 8.95E-21 6.45E-21 7.40E-21 7.15E-21 4.22E-21
0.5000 0.5000 0.1000 1 9.52324E-21 kpt; spin; max resid(k); each
band:
5.70E-21 6.41E-21 9.52E-21 6.13E-21 7.99E-21 4.69E-21 4.79E-21 6.37E-21
3.48E-21 7.93E-21 6.95E-21 4.44E-21 8.59E-21 4.28E-21 5.86E-21 6.94E-21
8.25E-21 8.57E-21 7.58E-21 1.91E-21 8.81E-21 4.31E-21
0.0000 0.0000 0.2000 1 9.89675E-21 kpt; spin; max resid(k); each
band:
6.69E-21 7.35E-21 4.56E-21 4.57E-21 4.56E-21 8.23E-21 4.28E-21 5.84E-21
5.84E-21 8.60E-21 6.22E-21 6.52E-21 7.48E-21 6.86E-21 7.04E-21 7.19E-21
6.29E-21 7.54E-21 5.33E-21 9.90E-21 4.99E-21 7.38E-21
0.2500 0.0000 0.2000 1 9.57810E-21 kpt; spin; max resid(k); each
band:
5.60E-21 7.82E-21 5.37E-21 4.87E-21 1.37E-21 2.53E-21 9.19E-21 7.31E-21
9.58E-21 5.41E-21 3.62E-21 6.29E-21 8.92E-21 6.78E-21 9.35E-21 6.99E-21
7.47E-21 7.16E-21 6.12E-21 8.71E-21 7.69E-21 6.09E-21
0.5000 0.0000 0.2000 1 9.81711E-21 kpt; spin; max resid(k); each
band:
9.20E-21 3.52E-21 6.52E-21 9.82E-21 3.94E-21 3.39E-21 2.44E-21 9.21E-21
3.25E-21 3.87E-21 7.07E-21 3.49E-21 4.75E-21 9.39E-21 9.57E-21 5.92E-21
9.42E-21 8.29E-21 6.22E-21 8.10E-21 6.53E-21 9.47E-21
0.2500 0.2500 0.2000 1 9.94380E-21 kpt; spin; max resid(k); each
band:
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21 4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21 6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
0.5000 0.2500 0.2000 1 9.92043E-21 kpt; spin; max resid(k); each
band:
5.73E-21 7.87E-21 3.00E-21 3.53E-21 7.49E-22 9.82E-21 5.86E-21 2.96E-21
6.35E-21 9.61E-21 9.67E-21 6.66E-21 6.45E-21 6.33E-21 6.89E-21 9.50E-21
9.90E-21 3.91E-21 6.06E-21 7.78E-21 9.92E-21 8.92E-21
0.5000 0.5000 0.2000 1 9.94282E-21 kpt; spin; max resid(k); each
band:
7.39E-21 4.93E-21 4.58E-21 4.01E-21 2.19E-21 7.78E-21 7.41E-21 8.47E-21
9.25E-21 2.62E-21 9.05E-21 2.80E-21 3.33E-21 5.11E-21 7.07E-21 8.14E-21
7.45E-21 9.60E-21 9.94E-21 6.43E-21 6.42E-21 3.56E-21
0.0000 0.0000 0.3000 1 9.83721E-21 kpt; spin; max resid(k); each
band:
6.01E-21 2.09E-21 3.46E-21 3.49E-21 3.45E-21 4.48E-21 1.62E-21 7.55E-21
7.54E-21 6.13E-21 9.78E-21 9.10E-21 4.98E-21 4.95E-21 4.93E-21 8.22E-21
9.84E-21 7.56E-21 5.54E-21 9.17E-21 8.36E-21 5.63E-21
0.2500 0.0000 0.3000 1 9.82958E-21 kpt; spin; max resid(k); each
band:
3.68E-21 4.84E-21 9.83E-21 4.09E-21 4.56E-21 3.98E-21 3.45E-21 8.34E-21
7.69E-21 4.57E-21 8.39E-21 7.69E-21 5.10E-21 8.75E-21 6.42E-21 8.07E-21
7.62E-21 3.86E-21 8.21E-21 5.91E-21 9.71E-21 6.34E-21
0.5000 0.0000 0.3000 1 9.28707E-21 kpt; spin; max resid(k); each
band:
9.18E-21 4.23E-21 6.02E-21 9.29E-21 6.94E-21 5.30E-21 8.90E-21 6.27E-21
6.55E-21 8.31E-21 6.49E-21 5.57E-21 3.89E-21 7.87E-21 6.99E-21 5.55E-21
7.34E-21 6.89E-21 6.24E-21 5.86E-21 8.33E-21 6.15E-21
0.2500 0.2500 0.3000 1 9.90834E-21 kpt; spin; max resid(k); each
band:
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21 7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21 7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
0.5000 0.2500 0.3000 1 9.79951E-21 kpt; spin; max resid(k); each
band:
7.63E-21 2.34E-21 8.52E-21 9.80E-21 6.64E-21 2.66E-21 7.76E-21 8.34E-21
2.87E-21 4.60E-21 7.09E-21 8.07E-21 6.52E-21 3.50E-21 6.35E-21 7.38E-21
4.62E-21 9.28E-21 9.40E-21 9.61E-21 9.38E-21 7.40E-21
0.5000 0.5000 0.3000 1 9.79291E-21 kpt; spin; max resid(k); each
band:
7.10E-21 2.89E-21 2.33E-21 2.33E-21 5.47E-21 6.15E-21 7.04E-21 3.17E-21
8.18E-21 5.19E-21 6.02E-21 7.85E-21 7.92E-21 2.34E-21 2.18E-21 1.99E-21
9.79E-21 3.73E-21 4.42E-21 6.46E-21 6.43E-21 4.12E-21
0.0000 0.0000 0.4000 1 9.57570E-21 kpt; spin; max resid(k); each
band:
5.56E-21 9.48E-21 2.88E-21 2.72E-21 6.41E-21 4.65E-21 9.04E-21 5.21E-21
5.21E-21 2.78E-21 7.46E-21 5.89E-21 5.86E-21 8.09E-21 8.10E-21 8.19E-21
9.07E-21 6.96E-21 9.58E-21 8.13E-21 5.18E-21 5.15E-21
0.2500 0.0000 0.4000 1 9.99939E-21 kpt; spin; max resid(k); each
band:
3.07E-21 1.00E-20 6.48E-21 4.42E-21 3.09E-21 8.81E-21 2.49E-21 9.19E-21
7.04E-21 5.72E-21 7.85E-21 5.66E-21 4.79E-21 6.27E-21 7.81E-21 6.83E-21
6.13E-21 7.70E-21 5.26E-21 8.37E-21 5.75E-21 8.48E-21
0.5000 0.0000 0.4000 1 9.92840E-21 kpt; spin; max resid(k); each
band:
6.48E-21 5.18E-21 7.19E-21 1.88E-21 2.35E-21 5.34E-21 1.57E-21 9.63E-21
9.93E-21 6.22E-21 4.84E-21 7.91E-21 7.70E-21 8.00E-21 7.21E-21 7.02E-21
4.20E-21 8.89E-21 4.07E-21 7.05E-21 9.81E-21 7.52E-21
0.2500 0.2500 0.4000 1 9.72451E-21 kpt; spin; max resid(k); each
band:
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21 4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21 9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
0.5000 0.2500 0.4000 1 9.93435E-21 kpt; spin; max resid(k); each
band:
7.03E-21 7.73E-21 5.46E-21 2.07E-21 1.12E-21 2.92E-21 5.73E-21 5.26E-21
8.68E-21 5.46E-21 9.35E-21 7.73E-21 9.93E-21 3.57E-21 5.24E-21 7.67E-21
7.78E-21 6.44E-21 6.91E-21 7.09E-21 6.92E-21 8.12E-21
0.5000 0.5000 0.4000 1 9.89988E-21 kpt; spin; max resid(k); each
band:
6.14E-21 7.53E-21 4.21E-21 4.26E-21 7.60E-21 7.43E-21 9.10E-21 9.90E-21
5.68E-21 6.37E-21 3.82E-21 4.88E-21 7.18E-21 4.60E-21 2.87E-21 8.35E-21
4.78E-21 8.10E-21 7.11E-21 7.83E-21 8.03E-21 4.06E-21
0.0000 0.0000 0.5000 1 9.09583E-21 kpt; spin; max resid(k); each
band:
3.60E-21 5.12E-21 5.01E-21 5.45E-21 7.43E-21 9.10E-21 4.54E-21 5.81E-21
5.81E-21 2.37E-21 5.64E-21 6.80E-21 5.65E-21 6.75E-21 4.16E-21 4.17E-21
4.84E-21 7.76E-21 6.73E-21 6.74E-21 4.97E-21 8.75E-21
0.2500 0.0000 0.5000 1 8.99561E-21 kpt; spin; max resid(k); each
band:
3.95E-21 2.82E-21 5.19E-21 7.60E-21 8.44E-21 8.16E-21 5.30E-21 5.67E-21
9.00E-21 6.53E-21 4.71E-21 7.91E-21 6.56E-21 3.15E-21 5.15E-21 2.93E-21
4.31E-21 4.00E-21 7.70E-21 8.49E-21 4.67E-21 6.10E-21
0.5000 0.0000 0.5000 1 8.28757E-21 kpt; spin; max resid(k); each
band:
3.85E-21 5.34E-21 3.98E-21 7.83E-21 8.28E-21 7.07E-21 6.04E-21 5.51E-21
7.95E-21 1.29E-21 6.71E-21 6.70E-21 6.14E-21 2.69E-21 5.20E-21 8.29E-21
6.84E-21 3.98E-21 7.27E-21 3.29E-21 4.89E-21 2.77E-21
0.2500 0.2500 0.5000 1 9.64502E-21 kpt; spin; max resid(k); each
band:
3.93E-21 2.83E-21 5.74E-21 5.21E-21 2.34E-21 7.18E-21 5.27E-21 6.81E-21
6.31E-21 6.64E-21 6.60E-21 7.34E-21 8.99E-21 2.91E-21 4.32E-21 5.06E-21
3.79E-21 3.85E-21 4.64E-21 5.68E-21 7.57E-21 9.65E-21
0.5000 0.2500 0.5000 1 9.08569E-21 kpt; spin; max resid(k); each
band:
3.89E-21 3.92E-21 4.40E-21 7.70E-21 7.12E-21 6.49E-21 5.60E-21 6.68E-21
5.64E-21 6.69E-21 3.52E-21 6.92E-21 5.11E-21 5.19E-21 2.48E-21 6.56E-21
6.53E-21 3.00E-21 4.93E-21 6.82E-21 7.95E-21 9.09E-21
0.5000 0.5000 0.5000 1 9.27295E-21 kpt; spin; max resid(k); each
band:
6.26E-21 3.04E-21 4.75E-21 7.58E-21 4.96E-21 4.96E-21 5.65E-21 5.64E-21
4.80E-21 5.34E-21 3.52E-21 3.52E-21 7.70E-21 2.50E-21 2.50E-21 8.34E-21
5.00E-21 7.56E-21 5.93E-21 9.27E-21 9.01E-21 8.36E-21
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.000951711395
0.500000000000 0.500000000000 0.539136383626
0.500000000000 0.500000000000 0.101437479210
0.000000000000 0.500000000000 0.619688924271
0.500000000000 0.000000000000 0.619688924271
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00393107526254
2 1.95070013122272 1.95070013122272 2.22692058976221
3 1.95070013122272 1.95070013122272 0.41899084885990
4 0.00000000000000 1.95070013122272 2.55964551200354
5 1.95070013122272 0.00000000000000 2.55964551200354
length scales= 7.372578000000 7.372578000000 7.805576000000 bohr
= 3.901400262445 3.901400262445 4.130532936367 angstroms
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.96911 -1.14107 -1.13914 -1.13914 -0.60006 -0.56211 -0.55028
-0.51186
-0.51186 -0.50988 -0.50566 -0.49953 -0.16698 -0.09121 -0.09121
-0.07473
-0.02241 -0.02241 -0.01394 -0.00271 0.00353 0.00353
kpt# 2, nband= 22, wtk= 0.02500, kpt= 0.2500 0.0000 0.0000 (reduced
coord)
-1.96908 -1.14104 -1.14043 -1.13909 -0.59013 -0.56036 -0.54868
-0.51295
-0.51176 -0.51080 -0.50542 -0.49916 -0.19425 -0.09158 -0.08289
-0.07974
-0.02230 -0.02219 -0.01937 -0.01664 -0.00539 0.01379
kpt# 3, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-1.96904 -1.14176 -1.14095 -1.13904 -0.57903 -0.55763 -0.54864
-0.51387
-0.51171 -0.51166 -0.50230 -0.50216 -0.21137 -0.11372 -0.06889
-0.06623
-0.05218 -0.04670 -0.02234 -0.01671 -0.00205 0.05805
kpt# 4, nband= 22, wtk= 0.02500, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-1.96904 -1.14100 -1.14039 -1.14036 -0.58072 -0.55868 -0.55042
-0.51292
-0.51189 -0.50947 -0.50255 -0.49865 -0.21083 -0.09471 -0.08707
-0.07222
-0.05828 -0.04888 -0.01841 -0.00457 0.00659 0.02822
kpt# 5, nband= 22, wtk= 0.02500, kpt= 0.5000 0.2500 0.0000 (reduced
coord)
-1.96901 -1.14170 -1.14091 -1.14032 -0.57049 -0.55639 -0.55330
-0.51271
-0.51096 -0.50615 -0.50102 -0.49978 -0.22473 -0.11255 -0.08574
-0.07939
-0.05403 -0.04745 -0.04289 -0.00166 0.01074 0.02963
kpt# 6, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-1.96897 -1.14163 -1.14163 -1.14082 -0.56320 -0.55548 -0.55548
-0.51191
-0.50843 -0.50080 -0.50080 -0.49766 -0.23830 -0.11900 -0.10058
-0.06800
-0.06800 -0.04605 -0.04605 -0.01589 -0.00682 0.03455
kpt# 7, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.1000 (reduced
coord)
-1.96911 -1.14121 -1.13914 -1.13914 -0.59884 -0.56176 -0.54989
-0.51196
-0.51196 -0.50987 -0.50560 -0.49997 -0.17342 -0.09102 -0.09102
-0.06927
-0.02395 -0.02395 -0.01456 -0.00679 0.00454 0.00454
kpt# 8, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.1000 (reduced
coord)
-1.96907 -1.14117 -1.14043 -1.13909 -0.58915 -0.56016 -0.54822
-0.51281
-0.51186 -0.51080 -0.50538 -0.49922 -0.19719 -0.09385 -0.08248
-0.07754
-0.02792 -0.02655 -0.01550 -0.01537 -0.00978 0.01729
kpt# 9, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.1000 (reduced
coord)
-1.96904 -1.14175 -1.14108 -1.13904 -0.57867 -0.55721 -0.54806
-0.51365
-0.51177 -0.51172 -0.50239 -0.50158 -0.21302 -0.11387 -0.06834
-0.06763
-0.05781 -0.04853 -0.01662 -0.01596 -0.00858 0.05460
kpt# 10, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.1000 (reduced
coord)
-1.96904 -1.14113 -1.14038 -1.14036 -0.57986 -0.55876 -0.55003
-0.51272
-0.51192 -0.50931 -0.50238 -0.49845 -0.21114 -0.09751 -0.09187
-0.07881
-0.05218 -0.04974 -0.01282 -0.00911 0.00699 0.02569
kpt# 11, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.1000 (reduced
coord)
-1.96900 -1.14169 -1.14104 -1.14032 -0.57000 -0.55644 -0.55300
-0.51248
-0.51092 -0.50582 -0.50080 -0.49921 -0.22375 -0.11275 -0.09304
-0.08931
-0.05939 -0.03912 -0.03496 -0.00460 0.01105 0.02407
kpt# 12, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.1000 (reduced
coord)
-1.96897 -1.14162 -1.14162 -1.14095 -0.56198 -0.55601 -0.55601
-0.51167
-0.50841 -0.49994 -0.49994 -0.49745 -0.23600 -0.11924 -0.10054
-0.08498
-0.08498 -0.02806 -0.02806 -0.02562 -0.01628 0.03447
kpt# 13, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.2000 (reduced
coord)
-1.96910 -1.14156 -1.13913 -1.13913 -0.59560 -0.56080 -0.54889
-0.51221
-0.51221 -0.50985 -0.50544 -0.50113 -0.18697 -0.09061 -0.09061
-0.06547
-0.02713 -0.02713 -0.01605 -0.00710 0.00655 0.00655
kpt# 14, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.2000 (reduced
coord)
-1.96907 -1.14151 -1.14042 -1.13908 -0.58664 -0.55960 -0.54695
-0.51239
-0.51213 -0.51080 -0.50540 -0.49931 -0.20440 -0.09834 -0.08159
-0.07482
-0.03781 -0.03133 -0.02814 -0.01170 -0.00386 0.02360
kpt# 15, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.2000 (reduced
coord)
-1.96903 -1.14174 -1.14142 -1.13903 -0.57797 -0.55610 -0.54621
-0.51305
-0.51205 -0.51173 -0.50305 -0.49976 -0.21724 -0.11456 -0.07154
-0.07153
-0.06427 -0.05284 -0.02322 -0.01441 -0.00398 0.04572
kpt# 16, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.2000 (reduced
coord)
-1.96903 -1.14146 -1.14037 -1.14036 -0.57769 -0.55895 -0.54884
-0.51218
-0.51198 -0.50885 -0.50198 -0.49795 -0.21229 -0.10460 -0.10223
-0.08295
-0.05663 -0.05145 -0.01029 -0.00331 0.00851 0.02003
kpt# 17, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.2000 (reduced
coord)
-1.96900 -1.14167 -1.14137 -1.14031 -0.56910 -0.55660 -0.55172
-0.51192
-0.51076 -0.50504 -0.50022 -0.49765 -0.22119 -0.11372 -0.11063
-0.09927
-0.06944 -0.04310 -0.02024 -0.00096 0.01001 0.01405
kpt# 18, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.2000 (reduced
coord)
-1.96896 -1.14161 -1.14161 -1.14129 -0.55875 -0.55732 -0.55732
-0.51102
-0.50838 -0.49774 -0.49774 -0.49684 -0.22938 -0.12004 -0.10638
-0.10638
-0.10042 -0.04744 -0.03944 -0.00427 -0.00427 0.03428
kpt# 19, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.3000 (reduced
coord)
-1.96909 -1.14199 -1.13911 -1.13911 -0.59142 -0.55956 -0.54771
-0.51252
-0.51252 -0.50983 -0.50527 -0.50261 -0.20002 -0.09036 -0.09036
-0.07560
-0.02986 -0.02986 -0.01784 0.00838 0.00838 0.00968
kpt# 20, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.3000 (reduced
coord)
-1.96906 -1.14193 -1.14041 -1.13906 -0.58362 -0.55881 -0.54522
-0.51246
-0.51178 -0.51079 -0.50566 -0.49933 -0.21252 -0.10424 -0.08093
-0.07536
-0.04828 -0.03663 -0.03437 -0.00916 0.00270 0.02963
kpt# 21, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.3000 (reduced
coord)
-1.96902 -1.14185 -1.14171 -1.13901 -0.57749 -0.55468 -0.54327
-0.51240
-0.51226 -0.51174 -0.50397 -0.49763 -0.22228 -0.11662 -0.08625
-0.07297
-0.05995 -0.05753 -0.03799 -0.01300 0.00886 0.03520
kpt# 22, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.3000 (reduced
coord)
-1.96902 -1.14187 -1.14035 -1.14035 -0.57524 -0.55919 -0.54703
-0.51202
-0.51152 -0.50811 -0.50162 -0.49737 -0.21439 -0.11271 -0.10903
-0.08834
-0.06395 -0.05909 -0.00534 0.00268 0.01177 0.01390
kpt# 23, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.3000 (reduced
coord)
-1.96899 -1.14179 -1.14165 -1.14030 -0.56871 -0.55680 -0.54924
-0.51141
-0.51032 -0.50413 -0.49953 -0.49567 -0.21816 -0.12312 -0.11751
-0.10882
-0.07924 -0.05492 -0.01994 0.00548 0.00713 0.01803
kpt# 24, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.3000 (reduced
coord)
-1.96895 -1.14171 -1.14159 -1.14159 -0.55884 -0.55884 -0.55473
-0.51022
-0.50835 -0.49599 -0.49511 -0.49511 -0.21947 -0.12339 -0.12339
-0.12166
-0.10029 -0.06957 -0.06672 0.01490 0.01490 0.03400
kpt# 25, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.4000 (reduced
coord)
-1.96908 -1.14234 -1.13910 -1.13910 -0.58789 -0.55851 -0.54683
-0.51276
-0.51276 -0.50981 -0.50514 -0.50387 -0.20882 -0.09039 -0.09039
-0.08763
-0.03134 -0.03134 -0.01929 0.00951 0.00951 0.03175
kpt# 26, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.4000 (reduced
coord)
-1.96905 -1.14227 -1.14039 -1.13905 -0.58130 -0.55804 -0.54368
-0.51272
-0.51120 -0.51079 -0.50605 -0.49930 -0.21855 -0.11052 -0.08078
-0.07851
-0.05337 -0.03976 -0.03555 -0.00775 0.00654 0.03414
kpt# 27, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.4000 (reduced
coord)
-1.96901 -1.14219 -1.14169 -1.13900 -0.57735 -0.55350 -0.54040
-0.51268
-0.51175 -0.51152 -0.50482 -0.49601 -0.22621 -0.12042 -0.09530
-0.07280
-0.06094 -0.05628 -0.04817 -0.01211 0.01619 0.02859
kpt# 28, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.4000 (reduced
coord)
-1.96901 -1.14221 -1.14034 -1.14034 -0.57349 -0.55939 -0.54525
-0.51201
-0.51104 -0.50726 -0.50150 -0.49693 -0.21661 -0.11870 -0.11163
-0.09591
-0.07124 -0.06012 -0.00404 0.00485 0.00961 0.01514
kpt# 29, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.4000 (reduced
coord)
-1.96898 -1.14213 -1.14163 -1.14028 -0.56882 -0.55697 -0.54669
-0.51119
-0.50974 -0.50336 -0.49898 -0.49409 -0.21595 -0.12946 -0.12442
-0.11276
-0.08869 -0.05981 -0.03206 0.00884 0.00925 0.02591
kpt# 30, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.4000 (reduced
coord)
-1.96894 -1.14205 -1.14158 -1.14158 -0.56000 -0.56000 -0.55145
-0.50957
-0.50832 -0.49518 -0.49304 -0.49304 -0.20908 -0.13421 -0.13421
-0.12397
-0.10020 -0.08944 -0.08435 0.02666 0.02666 0.03377
kpt# 31, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.5000 (reduced
coord)
-1.96908 -1.14248 -1.13909 -1.13909 -0.58649 -0.55809 -0.54652
-0.51286
-0.51286 -0.50980 -0.50510 -0.50436 -0.21188 -0.09244 -0.09046
-0.09046
-0.03177 -0.03177 -0.01983 0.00989 0.00989 0.04287
kpt# 32, nband= 22, wtk= 0.02500, kpt= 0.2500 0.0000 0.5000 (reduced
coord)
-1.96905 -1.14241 -1.14039 -1.13904 -0.58045 -0.55770 -0.54306
-0.51282
-0.51096 -0.51078 -0.50624 -0.49929 -0.22075 -0.11337 -0.08081
-0.08010
-0.05452 -0.04041 -0.03577 -0.00732 0.00764 0.03583
kpt# 33, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.5000 (reduced
coord)
-1.96901 -1.14232 -1.14169 -1.13899 -0.57735 -0.55304 -0.53921
-0.51279
-0.51176 -0.51121 -0.50520 -0.49541 -0.22768 -0.12267 -0.09782
-0.07249
-0.06218 -0.05484 -0.05177 -0.01183 0.01655 0.02825
kpt# 34, nband= 22, wtk= 0.02500, kpt= 0.2500 0.2500 0.5000 (reduced
coord)
-1.96901 -1.14234 -1.14034 -1.14033 -0.57287 -0.55946 -0.54448
-0.51200
-0.51087 -0.50685 -0.50152 -0.49676 -0.21756 -0.12088 -0.11234
-0.09924
-0.07316 -0.06039 -0.00455 0.00538 0.00822 0.01635
kpt# 35, nband= 22, wtk= 0.02500, kpt= 0.5000 0.2500 0.5000 (reduced
coord)
-1.96898 -1.14226 -1.14163 -1.14028 -0.56894 -0.55704 -0.54563
-0.51113
-0.50949 -0.50304 -0.49877 -0.49350 -0.21519 -0.13113 -0.12748
-0.11411
-0.09218 -0.06093 -0.03750 0.00974 0.00984 0.02931
kpt# 36, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-1.96894 -1.14218 -1.14157 -1.14157 -0.56042 -0.56042 -0.55019
-0.50932
-0.50831 -0.49483 -0.49226 -0.49226 -0.20416 -0.13792 -0.13792
-0.12528
-0.10016 -0.09878 -0.08921 0.03050 0.03050 0.03368
,Min el dens= 3.7883E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 5.5323E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5111
,Max el dens= 1.3453E+00 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6222
, next max= 1.3184E+00 el/bohr^3 at reduced coord. 0.5000 0.5250 0.6222
================================================================================
== DATASET 3
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.3725780 0.0000000 0.0000000 G(1)= 0.1356378 0.0000000
0.0000000
R(2)= 0.0000000 7.3725780 0.0000000 G(2)= 0.0000000 0.1356378
0.0000000
R(3)= 0.0000000 0.0000000 7.8055760 G(3)= 0.0000000 0.0000000
0.1281135
Unit cell volume ucvol= 4.2427135E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.03724
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file PT_FullBerryo_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 2089, make ikpt,npw= 1 4177
- newkpt: read input wf with ikpt,npw= 2 4220, make ikpt,npw= 2 4220
- newkpt: read input wf with ikpt,npw= 3 2112, make ikpt,npw= 3 4224
- newkpt: read input wf with ikpt,npw= 2 4220, make ikpt,npw= 4 4220
- newkpt: read input wf with ikpt,npw= 4 4190, make ikpt,npw= 5 4190
- newkpt: read input wf with ikpt,npw= 5 4192, make ikpt,npw= 6 4192
- newkpt: read input wf with ikpt,npw= 4 4190, make ikpt,npw= 7 4190
- newkpt: read input wf with ikpt,npw= 3 2112, make ikpt,npw= 8 4224
- newkpt: read input wf with ikpt,npw= 5 4192, make ikpt,npw= 9 4192
- newkpt: read input wf with ikpt,npw= 6 2106, make ikpt,npw= 10 4212
- newkpt: read input wf with ikpt,npw= 7 4197, make ikpt,npw= 11 4197
- newkpt: read input wf with ikpt,npw= 8 4198, make ikpt,npw= 12 4198
- newkpt: read input wf with ikpt,npw= 9 4214, make ikpt,npw= 13 4214
- newkpt: read input wf with ikpt,npw= 8 4198, make ikpt,npw= 14 4198
- newkpt: read input wf with ikpt,npw= 8 4198, make ikpt,npw= 15 4198
- newkpt: read input wf with ikpt,npw= 10 4213, make ikpt,npw= 16 4213
- newkpt: read input wf with ikpt,npw= 11 4196, make ikpt,npw= 17 4196
- newkpt: read input wf with ikpt,npw= 10 4213, make ikpt,npw= 18 4213
- newkpt: read input wf with ikpt,npw= 9 4214, make ikpt,npw= 19 4214
- newkpt: read input wf with ikpt,npw= 11 4196, make ikpt,npw= 20 4196
- newkpt: read input wf with ikpt,npw= 12 4212, make ikpt,npw= 21 4212
- newkpt: read input wf with ikpt,npw= 11 4196, make ikpt,npw= 22 4196
- newkpt: read input wf with ikpt,npw= 8 4198, make ikpt,npw= 23 4198
- newkpt: read input wf with ikpt,npw= 10 4213, make ikpt,npw= 24 4213
- newkpt: read input wf with ikpt,npw= 11 4196, make ikpt,npw= 25 4196
- newkpt: read input wf with ikpt,npw= 10 4213, make ikpt,npw= 26 4213
- newkpt: read input wf with ikpt,npw= 13 4201, make ikpt,npw= 27 4201
- newkpt: read input wf with ikpt,npw= 14 4206, make ikpt,npw= 28 4206
- newkpt: read input wf with ikpt,npw= 15 4194, make ikpt,npw= 29 4194
- newkpt: read input wf with ikpt,npw= 14 4206, make ikpt,npw= 30 4206
- newkpt: read input wf with ikpt,npw= 14 4206, make ikpt,npw= 31 4206
- newkpt: read input wf with ikpt,npw= 16 4201, make ikpt,npw= 32 4201
- newkpt: read input wf with ikpt,npw= 17 4204, make ikpt,npw= 33 4204
- newkpt: read input wf with ikpt,npw= 16 4201, make ikpt,npw= 34 4201
- newkpt: read input wf with ikpt,npw= 15 4194, make ikpt,npw= 35 4194
- newkpt: read input wf with ikpt,npw= 17 4204, make ikpt,npw= 36 4204
- newkpt: read input wf with ikpt,npw= 18 4168, make ikpt,npw= 37 4168
- newkpt: read input wf with ikpt,npw= 17 4204, make ikpt,npw= 38 4204
- newkpt: read input wf with ikpt,npw= 14 4206, make ikpt,npw= 39 4206
- newkpt: read input wf with ikpt,npw= 16 4201, make ikpt,npw= 40 4201
- newkpt: read input wf with ikpt,npw= 17 4204, make ikpt,npw= 41 4204
- newkpt: read input wf with ikpt,npw= 16 4201, make ikpt,npw= 42 4201
- newkpt: read input wf with ikpt,npw= 19 4149, make ikpt,npw= 43 4149
- newkpt: read input wf with ikpt,npw= 20 4200, make ikpt,npw= 44 4200
- newkpt: read input wf with ikpt,npw= 21 4210, make ikpt,npw= 45 4210
- newkpt: read input wf with ikpt,npw= 20 4200, make ikpt,npw= 46 4200
- newkpt: read input wf with ikpt,npw= 20 4200, make ikpt,npw= 47 4200
- newkpt: read input wf with ikpt,npw= 22 4202, make ikpt,npw= 48 4202
- newkpt: read input wf with ikpt,npw= 23 4196, make ikpt,npw= 49 4196
- newkpt: read input wf with ikpt,npw= 22 4202, make ikpt,npw= 50 4202
- newkpt: read input wf with ikpt,npw= 21 4210, make ikpt,npw= 51 4210
- newkpt: read input wf with ikpt,npw= 23 4196, make ikpt,npw= 52 4196
- newkpt: read input wf with ikpt,npw= 24 4176, make ikpt,npw= 53 4176
- newkpt: read input wf with ikpt,npw= 23 4196, make ikpt,npw= 54 4196
- newkpt: read input wf with ikpt,npw= 20 4200, make ikpt,npw= 55 4200
- newkpt: read input wf with ikpt,npw= 22 4202, make ikpt,npw= 56 4202
- newkpt: read input wf with ikpt,npw= 23 4196, make ikpt,npw= 57 4196
- newkpt: read input wf with ikpt,npw= 22 4202, make ikpt,npw= 58 4202
- newkpt: read input wf with ikpt,npw= 25 4164, make ikpt,npw= 59 4164
- newkpt: read input wf with ikpt,npw= 26 4183, make ikpt,npw= 60 4183
- newkpt: read input wf with ikpt,npw= 27 4196, make ikpt,npw= 61 4196
- newkpt: read input wf with ikpt,npw= 26 4183, make ikpt,npw= 62 4183
- newkpt: read input wf with ikpt,npw= 26 4183, make ikpt,npw= 63 4183
- newkpt: read input wf with ikpt,npw= 28 4186, make ikpt,npw= 64 4186
- newkpt: read input wf with ikpt,npw= 29 4198, make ikpt,npw= 65 4198
- newkpt: read input wf with ikpt,npw= 28 4186, make ikpt,npw= 66 4186
- newkpt: read input wf with ikpt,npw= 27 4196, make ikpt,npw= 67 4196
- newkpt: read input wf with ikpt,npw= 29 4198, make ikpt,npw= 68 4198
- newkpt: read input wf with ikpt,npw= 30 4184, make ikpt,npw= 69 4184
- newkpt: read input wf with ikpt,npw= 29 4198, make ikpt,npw= 70 4198
- newkpt: read input wf with ikpt,npw= 26 4183, make ikpt,npw= 71 4183
- newkpt: read input wf with ikpt,npw= 28 4186, make ikpt,npw= 72 4186
- newkpt: read input wf with ikpt,npw= 29 4198, make ikpt,npw= 73 4198
- newkpt: read input wf with ikpt,npw= 28 4186, make ikpt,npw= 74 4186
- newkpt: read input wf with ikpt,npw= 31 2090, make ikpt,npw= 75 4180
- newkpt: read input wf with ikpt,npw= 32 4194, make ikpt,npw= 76 4194
- newkpt: read input wf with ikpt,npw= 33 2106, make ikpt,npw= 77 4212
- newkpt: read input wf with ikpt,npw= 32 4194, make ikpt,npw= 78 4194
- newkpt: read input wf with ikpt,npw= 34 4188, make ikpt,npw= 79 4188
- newkpt: read input wf with ikpt,npw= 35 4192, make ikpt,npw= 80 4192
- newkpt: read input wf with ikpt,npw= 34 4188, make ikpt,npw= 81 4188
- newkpt: read input wf with ikpt,npw= 33 2106, make ikpt,npw= 82 4212
- newkpt: read input wf with ikpt,npw= 35 4192, make ikpt,npw= 83 4192
- newkpt: read input wf with ikpt,npw= 36 2100, make ikpt,npw= 84 4200
================================================================================
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and
eigenvalues=
6.89E-21 6.08E-21 7.73E-21 7.73E-21 3.43E-21 8.46E-21 6.35E-21
4.67E-21
4.67E-21 6.43E-21 5.88E-21 7.86E-21 2.52E-21 7.64E-21 7.65E-21
8.08E-21
4.35E-21 4.77E-21 6.87E-21 6.58E-21 6.41E-21 6.11E-21
-1.9691E+00 -1.1411E+00 -1.1391E+00 -1.1391E+00 -6.0006E-01 -5.6211E-01
-5.5028E-01 -5.1186E-01 -5.1186E-01 -5.0988E-01 -5.0566E-01 -4.9953E-01
-1.6698E-01 -9.1211E-02 -9.1211E-02 -7.4730E-02 -2.2412E-02 -2.2412E-02
-1.3937E-02 -2.7050E-03 3.5343E-03 3.5343E-03
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and
eigenvalues=
6.76E-21 6.10E-21 5.01E-21 4.92E-21 1.78E-21 8.03E-21 5.85E-21
7.19E-21
4.64E-21 7.05E-21 5.94E-21 7.40E-21 2.41E-21 8.10E-21 7.98E-21
7.81E-21
9.59E-21 6.80E-21 6.90E-21 6.10E-21 5.80E-21 7.71E-21
-1.9691E+00 -1.1410E+00 -1.1404E+00 -1.1391E+00 -5.9013E-01 -5.6036E-01
-5.4868E-01 -5.1295E-01 -5.1176E-01 -5.1080E-01 -5.0542E-01 -4.9916E-01
-1.9425E-01 -9.1575E-02 -8.2888E-02 -7.9736E-02 -2.2298E-02 -2.2192E-02
-1.9371E-02 -1.6643E-02 -5.3897E-03 1.3792E-02
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and
eigenvalues=
6.67E-21 5.32E-21 6.12E-21 8.50E-21 3.14E-21 6.95E-21 6.32E-21
7.59E-21
8.11E-21 4.61E-21 6.46E-21 5.59E-21 1.55E-21 5.83E-21 4.96E-21
5.71E-21
7.51E-21 6.29E-21 3.55E-21 5.61E-21 3.55E-21 8.35E-21
-1.9690E+00 -1.1418E+00 -1.1410E+00 -1.1390E+00 -5.7903E-01 -5.5763E-01
-5.4864E-01 -5.1387E-01 -5.1171E-01 -5.1166E-01 -5.0230E-01 -5.0216E-01
-2.1137E-01 -1.1372E-01 -6.8889E-02 -6.6231E-02 -5.2185E-02 -4.6699E-02
-2.2342E-02 -1.6711E-02 -2.0527E-03 5.8052E-02
Non-SCF case, kpt 4 ( 0.00000 0.25000 0.00000), residuals and
eigenvalues=
6.89E-21 6.28E-21 4.65E-21 6.79E-21 2.00E-21 5.56E-21 7.02E-21
5.26E-21
3.97E-21 2.42E-21 5.52E-21 7.63E-21 2.67E-21 8.38E-21 7.92E-21
7.94E-21
9.59E-21 7.26E-21 8.59E-21 7.30E-21 6.58E-21 7.95E-21
-1.9691E+00 -1.1410E+00 -1.1404E+00 -1.1391E+00 -5.9013E-01 -5.6036E-01
-5.4868E-01 -5.1295E-01 -5.1176E-01 -5.1080E-01 -5.0542E-01 -4.9916E-01
-1.9425E-01 -9.1575E-02 -8.2888E-02 -7.9736E-02 -2.2298E-02 -2.2192E-02
-1.9371E-02 -1.6643E-02 -5.3897E-03 1.3792E-02
Non-SCF case, kpt 5 ( 0.25000 0.25000 0.00000), residuals and
eigenvalues=
6.84E-21 6.19E-21 3.95E-21 5.02E-21 1.63E-21 7.21E-21 4.88E-21
5.96E-21
6.60E-21 5.76E-21 6.76E-21 7.36E-21 3.40E-21 2.57E-21 5.60E-21
6.56E-21
5.90E-21 6.20E-21 7.88E-21 6.13E-21 8.38E-21 8.08E-21
-1.9690E+00 -1.1410E+00 -1.1404E+00 -1.1404E+00 -5.8072E-01 -5.5868E-01
-5.5042E-01 -5.1292E-01 -5.1189E-01 -5.0947E-01 -5.0255E-01 -4.9865E-01
-2.1083E-01 -9.4709E-02 -8.7074E-02 -7.2217E-02 -5.8284E-02 -4.8878E-02
-1.8409E-02 -4.5678E-03 6.5854E-03 2.8222E-02
Non-SCF case, kpt 6 ( 0.50000 0.25000 0.00000), residuals and
eigenvalues=
6.60E-21 5.30E-21 6.18E-21 8.03E-21 6.32E-21 7.12E-21 5.51E-21
7.84E-21
6.63E-21 7.75E-21 5.02E-21 6.90E-21 7.83E-21 8.89E-21 7.82E-21
6.45E-21
7.94E-21 3.27E-21 5.00E-21 7.50E-21 7.58E-21 6.21E-21
-1.9690E+00 -1.1417E+00 -1.1409E+00 -1.1403E+00 -5.7049E-01 -5.5639E-01
-5.5330E-01 -5.1271E-01 -5.1096E-01 -5.0615E-01 -5.0102E-01 -4.9978E-01
-2.2473E-01 -1.1255E-01 -8.5742E-02 -7.9391E-02 -5.4029E-02 -4.7452E-02
-4.2886E-02 -1.6568E-03 1.0741E-02 2.9635E-02
Non-SCF case, kpt 7 ( -0.25000 0.25000 0.00000), residuals and
eigenvalues=
6.84E-21 6.19E-21 3.95E-21 5.02E-21 1.63E-21 7.21E-21 4.88E-21
5.96E-21
6.60E-21 5.76E-21 6.76E-21 7.36E-21 3.40E-21 2.57E-21 5.60E-21
6.56E-21
5.90E-21 6.20E-21 7.88E-21 6.13E-21 8.38E-21 8.08E-21
-1.9690E+00 -1.1410E+00 -1.1404E+00 -1.1404E+00 -5.8072E-01 -5.5868E-01
-5.5042E-01 -5.1292E-01 -5.1189E-01 -5.0947E-01 -5.0255E-01 -4.9865E-01
-2.1083E-01 -9.4709E-02 -8.7074E-02 -7.2217E-02 -5.8284E-02 -4.8878E-02
-1.8409E-02 -4.5678E-03 6.5854E-03 2.8222E-02
Non-SCF case, kpt 8 ( 0.00000 0.50000 0.00000), residuals and
eigenvalues=
6.84E-21 4.86E-21 6.40E-21 5.51E-21 3.81E-21 8.84E-21 7.30E-21
4.16E-21
2.71E-21 3.91E-21 2.51E-21 5.90E-21 1.71E-21 6.05E-21 4.82E-21
6.02E-21
7.73E-21 5.81E-21 4.75E-21 6.89E-21 4.42E-21 9.55E-21
-1.9690E+00 -1.1418E+00 -1.1410E+00 -1.1390E+00 -5.7903E-01 -5.5763E-01
-5.4864E-01 -5.1387E-01 -5.1171E-01 -5.1166E-01 -5.0230E-01 -5.0216E-01
-2.1137E-01 -1.1372E-01 -6.8889E-02 -6.6231E-02 -5.2185E-02 -4.6699E-02
-2.2342E-02 -1.6711E-02 -2.0527E-03 5.8052E-02
Non-SCF case, kpt 9 ( 0.25000 0.50000 0.00000), residuals and
eigenvalues=
6.72E-21 4.87E-21 6.62E-21 4.97E-21 7.04E-21 8.51E-21 7.01E-21
4.93E-21
4.89E-21 3.94E-21 3.59E-21 4.42E-21 8.03E-21 9.06E-21 9.66E-21
6.63E-21
8.01E-21 3.88E-21 6.16E-21 8.15E-21 7.69E-21 5.96E-21
-1.9690E+00 -1.1417E+00 -1.1409E+00 -1.1403E+00 -5.7049E-01 -5.5639E-01
-5.5330E-01 -5.1271E-01 -5.1096E-01 -5.0615E-01 -5.0102E-01 -4.9978E-01
-2.2473E-01 -1.1255E-01 -8.5742E-02 -7.9391E-02 -5.4029E-02 -4.7452E-02
-4.2886E-02 -1.6568E-03 1.0741E-02 2.9635E-02
Non-SCF case, kpt 10 ( 0.50000 0.50000 0.00000), residuals and
eigenvalues=
6.34E-21 4.83E-21 4.41E-21 6.10E-21 5.15E-21 6.52E-21 6.52E-21
4.31E-21
5.00E-21 5.56E-21 5.56E-21 5.71E-21 4.29E-21 6.78E-21 4.84E-21
8.56E-21
8.46E-21 4.27E-21 5.92E-21 7.89E-21 8.96E-21 7.61E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1408E+00 -5.6320E-01 -5.5548E-01
-5.5548E-01 -5.1191E-01 -5.0843E-01 -5.0080E-01 -5.0080E-01 -4.9766E-01
-2.3830E-01 -1.1900E-01 -1.0058E-01 -6.8003E-02 -6.8003E-02 -4.6046E-02
-4.6046E-02 -1.5889E-02 -6.8180E-03 3.4552E-02
Non-SCF case, kpt 11 ( 0.00000 0.00000 0.10000), residuals and
eigenvalues=
4.63E-21 5.26E-21 1.62E-21 1.62E-21 3.65E-21 6.41E-21 8.69E-21
6.05E-21
6.55E-21 4.31E-21 4.50E-21 9.53E-21 8.42E-21 9.78E-21 8.19E-21
5.76E-21
8.61E-21 5.30E-21 5.97E-21 9.15E-21 3.64E-21 7.80E-21
-1.9691E+00 -1.1412E+00 -1.1391E+00 -1.1391E+00 -5.9884E-01 -5.6176E-01
-5.4989E-01 -5.1196E-01 -5.1196E-01 -5.0987E-01 -5.0560E-01 -4.9997E-01
-1.7342E-01 -9.1021E-02 -9.1021E-02 -6.9267E-02 -2.3950E-02 -2.3950E-02
-1.4561E-02 -6.7873E-03 4.5405E-03 4.5405E-03
Non-SCF case, kpt 12 ( 0.25000 0.00000 0.10000), residuals and
eigenvalues=
3.54E-21 5.68E-21 7.24E-21 8.13E-21 6.47E-21 4.97E-21 5.47E-21
7.45E-21
9.02E-21 1.73E-21 8.29E-21 2.42E-21 6.22E-21 9.52E-21 8.97E-21
9.71E-21
8.54E-21 4.90E-21 6.79E-21 7.41E-21 5.87E-21 6.46E-21
-1.9691E+00 -1.1412E+00 -1.1404E+00 -1.1391E+00 -5.8915E-01 -5.6016E-01
-5.4822E-01 -5.1281E-01 -5.1186E-01 -5.1080E-01 -5.0538E-01 -4.9922E-01
-1.9719E-01 -9.3847E-02 -8.2480E-02 -7.7537E-02 -2.7916E-02 -2.6548E-02
-1.5501E-02 -1.5370E-02 -9.7753E-03 1.7288E-02
Non-SCF case, kpt 13 ( 0.50000 0.00000 0.10000), residuals and
eigenvalues=
7.25E-21 9.12E-21 4.39E-21 6.23E-21 9.68E-21 8.85E-21 2.25E-21
6.26E-21
7.96E-21 3.33E-21 8.20E-21 7.64E-21 8.69E-21 6.88E-21 8.97E-21
3.11E-21
6.63E-21 8.82E-21 8.61E-21 6.39E-21 8.37E-21 7.38E-21
-1.9690E+00 -1.1418E+00 -1.1411E+00 -1.1390E+00 -5.7867E-01 -5.5721E-01
-5.4806E-01 -5.1365E-01 -5.1177E-01 -5.1172E-01 -5.0239E-01 -5.0158E-01
-2.1302E-01 -1.1387E-01 -6.8340E-02 -6.7634E-02 -5.7808E-02 -4.8525E-02
-1.6625E-02 -1.5963E-02 -8.5795E-03 5.4595E-02
Non-SCF case, kpt 14 ( -0.25000 0.00000 0.10000), residuals and
eigenvalues=
3.54E-21 5.68E-21 7.24E-21 8.13E-21 6.47E-21 4.97E-21 5.47E-21
7.45E-21
9.02E-21 1.73E-21 8.29E-21 2.42E-21 6.22E-21 9.52E-21 8.97E-21
9.71E-21
8.54E-21 4.90E-21 6.79E-21 7.41E-21 5.87E-21 6.46E-21
-1.9691E+00 -1.1412E+00 -1.1404E+00 -1.1391E+00 -5.8915E-01 -5.6016E-01
-5.4822E-01 -5.1281E-01 -5.1186E-01 -5.1080E-01 -5.0538E-01 -4.9922E-01
-1.9719E-01 -9.3847E-02 -8.2480E-02 -7.7537E-02 -2.7916E-02 -2.6548E-02
-1.5501E-02 -1.5370E-02 -9.7753E-03 1.7288E-02
Non-SCF case, kpt 15 ( 0.00000 0.25000 0.10000), residuals and
eigenvalues=
3.61E-21 5.93E-21 8.08E-21 8.18E-21 6.64E-21 7.97E-21 6.60E-21
7.93E-21
7.42E-21 6.91E-21 4.56E-21 3.83E-21 6.31E-21 7.69E-21 9.76E-21
8.76E-21
9.07E-21 5.66E-21 7.45E-21 8.09E-21 6.27E-21 7.12E-21
-1.9691E+00 -1.1412E+00 -1.1404E+00 -1.1391E+00 -5.8915E-01 -5.6016E-01
-5.4822E-01 -5.1281E-01 -5.1186E-01 -5.1080E-01 -5.0538E-01 -4.9922E-01
-1.9719E-01 -9.3847E-02 -8.2480E-02 -7.7537E-02 -2.7916E-02 -2.6548E-02
-1.5501E-02 -1.5370E-02 -9.7753E-03 1.7288E-02
Non-SCF case, kpt 16 ( 0.25000 0.25000 0.10000), residuals and
eigenvalues=
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21
8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21
3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
-1.9690E+00 -1.1411E+00 -1.1404E+00 -1.1404E+00 -5.7986E-01 -5.5876E-01
-5.5003E-01 -5.1272E-01 -5.1192E-01 -5.0931E-01 -5.0238E-01 -4.9845E-01
-2.1114E-01 -9.7511E-02 -9.1873E-02 -7.8809E-02 -5.2185E-02 -4.9741E-02
-1.2820E-02 -9.1128E-03 6.9860E-03 2.5689E-02
Non-SCF case, kpt 17 ( 0.50000 0.25000 0.10000), residuals and
eigenvalues=
8.69E-21 4.62E-21 8.18E-21 4.93E-21 8.55E-21 8.25E-21 9.93E-21
4.40E-21
6.91E-21 6.11E-21 8.13E-21 8.61E-21 7.17E-21 9.43E-21 8.10E-21
6.58E-21
6.93E-21 8.95E-21 6.45E-21 7.40E-21 7.15E-21 4.22E-21
-1.9690E+00 -1.1417E+00 -1.1410E+00 -1.1403E+00 -5.7000E-01 -5.5644E-01
-5.5300E-01 -5.1248E-01 -5.1092E-01 -5.0582E-01 -5.0080E-01 -4.9921E-01
-2.2375E-01 -1.1275E-01 -9.3037E-02 -8.9314E-02 -5.9392E-02 -3.9117E-02
-3.4963E-02 -4.6013E-03 1.1050E-02 2.4071E-02
Non-SCF case, kpt 18 ( -0.25000 0.25000 0.10000), residuals and
eigenvalues=
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21
8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21
3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
-1.9690E+00 -1.1411E+00 -1.1404E+00 -1.1404E+00 -5.7986E-01 -5.5876E-01
-5.5003E-01 -5.1272E-01 -5.1192E-01 -5.0931E-01 -5.0238E-01 -4.9845E-01
-2.1114E-01 -9.7511E-02 -9.1873E-02 -7.8809E-02 -5.2185E-02 -4.9741E-02
-1.2820E-02 -9.1128E-03 6.9860E-03 2.5689E-02
Non-SCF case, kpt 19 ( 0.00000 0.50000 0.10000), residuals and
eigenvalues=
7.33E-21 9.91E-21 4.66E-21 6.58E-21 7.12E-21 5.40E-21 3.04E-21
7.12E-21
4.39E-21 8.53E-21 6.01E-21 2.87E-21 8.77E-21 7.26E-21 9.56E-21
3.52E-21
6.63E-21 9.30E-21 8.89E-21 7.97E-21 9.08E-21 8.18E-21
-1.9690E+00 -1.1418E+00 -1.1411E+00 -1.1390E+00 -5.7867E-01 -5.5721E-01
-5.4806E-01 -5.1365E-01 -5.1177E-01 -5.1172E-01 -5.0239E-01 -5.0158E-01
-2.1302E-01 -1.1387E-01 -6.8340E-02 -6.7634E-02 -5.7808E-02 -4.8525E-02
-1.6625E-02 -1.5963E-02 -8.5795E-03 5.4595E-02
Non-SCF case, kpt 20 ( 0.25000 0.50000 0.10000), residuals and
eigenvalues=
8.82E-21 5.48E-21 8.50E-21 5.44E-21 9.25E-21 1.00E-20 5.55E-21
4.96E-21
6.58E-21 3.67E-21 7.33E-21 6.31E-21 7.74E-21 6.93E-21 9.42E-21
7.30E-21
7.64E-21 9.12E-21 7.28E-21 7.67E-21 7.76E-21 5.08E-21
-1.9690E+00 -1.1417E+00 -1.1410E+00 -1.1403E+00 -5.7000E-01 -5.5644E-01
-5.5300E-01 -5.1248E-01 -5.1092E-01 -5.0582E-01 -5.0080E-01 -4.9921E-01
-2.2375E-01 -1.1275E-01 -9.3037E-02 -8.9314E-02 -5.9392E-02 -3.9117E-02
-3.4963E-02 -4.6013E-03 1.1050E-02 2.4071E-02
Non-SCF case, kpt 21 ( 0.50000 0.50000 0.10000), residuals and
eigenvalues=
5.70E-21 6.41E-21 9.52E-21 6.13E-21 7.99E-21 4.69E-21 4.79E-21
6.37E-21
3.48E-21 7.93E-21 6.95E-21 4.44E-21 8.59E-21 4.28E-21 5.86E-21
6.94E-21
8.25E-21 8.57E-21 7.58E-21 1.91E-21 8.81E-21 4.31E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1410E+00 -5.6198E-01 -5.5601E-01
-5.5601E-01 -5.1167E-01 -5.0841E-01 -4.9994E-01 -4.9994E-01 -4.9745E-01
-2.3600E-01 -1.1924E-01 -1.0054E-01 -8.4980E-02 -8.4980E-02 -2.8057E-02
-2.8057E-02 -2.5624E-02 -1.6284E-02 3.4468E-02
Non-SCF case, kpt 22 ( -0.25000 0.50000 0.10000), residuals and
eigenvalues=
8.82E-21 5.48E-21 8.50E-21 5.44E-21 9.25E-21 1.00E-20 5.55E-21
4.96E-21
6.58E-21 3.67E-21 7.33E-21 6.31E-21 7.74E-21 6.93E-21 9.42E-21
7.30E-21
7.64E-21 9.12E-21 7.28E-21 7.67E-21 7.76E-21 5.08E-21
-1.9690E+00 -1.1417E+00 -1.1410E+00 -1.1403E+00 -5.7000E-01 -5.5644E-01
-5.5300E-01 -5.1248E-01 -5.1092E-01 -5.0582E-01 -5.0080E-01 -4.9921E-01
-2.2375E-01 -1.1275E-01 -9.3037E-02 -8.9314E-02 -5.9392E-02 -3.9117E-02
-3.4963E-02 -4.6013E-03 1.1050E-02 2.4071E-02
Non-SCF case, kpt 23 ( 0.00000 -0.25000 0.10000), residuals and
eigenvalues=
3.61E-21 5.93E-21 8.08E-21 8.18E-21 6.64E-21 7.97E-21 6.60E-21
7.93E-21
7.42E-21 6.91E-21 4.56E-21 3.83E-21 6.31E-21 7.69E-21 9.76E-21
8.76E-21
9.07E-21 5.66E-21 7.45E-21 8.09E-21 6.27E-21 7.12E-21
-1.9691E+00 -1.1412E+00 -1.1404E+00 -1.1391E+00 -5.8915E-01 -5.6016E-01
-5.4822E-01 -5.1281E-01 -5.1186E-01 -5.1080E-01 -5.0538E-01 -4.9922E-01
-1.9719E-01 -9.3847E-02 -8.2480E-02 -7.7537E-02 -2.7916E-02 -2.6548E-02
-1.5501E-02 -1.5370E-02 -9.7753E-03 1.7288E-02
Non-SCF case, kpt 24 ( 0.25000 -0.25000 0.10000), residuals and
eigenvalues=
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21
8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21
3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
-1.9690E+00 -1.1411E+00 -1.1404E+00 -1.1404E+00 -5.7986E-01 -5.5876E-01
-5.5003E-01 -5.1272E-01 -5.1192E-01 -5.0931E-01 -5.0238E-01 -4.9845E-01
-2.1114E-01 -9.7511E-02 -9.1873E-02 -7.8809E-02 -5.2185E-02 -4.9741E-02
-1.2820E-02 -9.1128E-03 6.9860E-03 2.5689E-02
Non-SCF case, kpt 25 ( 0.50000 -0.25000 0.10000), residuals and
eigenvalues=
8.69E-21 4.62E-21 8.18E-21 4.93E-21 8.55E-21 8.25E-21 9.93E-21
4.40E-21
6.91E-21 6.11E-21 8.13E-21 8.61E-21 7.17E-21 9.43E-21 8.10E-21
6.58E-21
6.93E-21 8.95E-21 6.45E-21 7.40E-21 7.15E-21 4.22E-21
-1.9690E+00 -1.1417E+00 -1.1410E+00 -1.1403E+00 -5.7000E-01 -5.5644E-01
-5.5300E-01 -5.1248E-01 -5.1092E-01 -5.0582E-01 -5.0080E-01 -4.9921E-01
-2.2375E-01 -1.1275E-01 -9.3037E-02 -8.9314E-02 -5.9392E-02 -3.9117E-02
-3.4963E-02 -4.6013E-03 1.1050E-02 2.4071E-02
Non-SCF case, kpt 26 ( -0.25000 -0.25000 0.10000), residuals and
eigenvalues=
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21
8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21
3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
-1.9690E+00 -1.1411E+00 -1.1404E+00 -1.1404E+00 -5.7986E-01 -5.5876E-01
-5.5003E-01 -5.1272E-01 -5.1192E-01 -5.0931E-01 -5.0238E-01 -4.9845E-01
-2.1114E-01 -9.7511E-02 -9.1873E-02 -7.8809E-02 -5.2185E-02 -4.9741E-02
-1.2820E-02 -9.1128E-03 6.9860E-03 2.5689E-02
Non-SCF case, kpt 27 ( 0.00000 0.00000 0.20000), residuals and
eigenvalues=
6.69E-21 7.35E-21 4.56E-21 4.57E-21 4.56E-21 8.23E-21 4.28E-21
5.84E-21
5.84E-21 8.60E-21 6.22E-21 6.52E-21 7.48E-21 6.86E-21 7.04E-21
7.19E-21
6.29E-21 7.54E-21 5.33E-21 9.90E-21 4.99E-21 7.38E-21
-1.9691E+00 -1.1416E+00 -1.1391E+00 -1.1391E+00 -5.9560E-01 -5.6080E-01
-5.4889E-01 -5.1221E-01 -5.1221E-01 -5.0985E-01 -5.0544E-01 -5.0113E-01
-1.8697E-01 -9.0615E-02 -9.0615E-02 -6.5474E-02 -2.7133E-02 -2.7133E-02
-1.6050E-02 -7.0952E-03 6.5474E-03 6.5474E-03
Non-SCF case, kpt 28 ( 0.25000 0.00000 0.20000), residuals and
eigenvalues=
5.60E-21 7.82E-21 5.37E-21 4.87E-21 1.37E-21 2.53E-21 9.19E-21
7.31E-21
9.58E-21 5.41E-21 3.62E-21 6.29E-21 8.92E-21 6.78E-21 9.35E-21
6.99E-21
7.47E-21 7.16E-21 6.12E-21 8.71E-21 7.69E-21 6.09E-21
-1.9691E+00 -1.1415E+00 -1.1404E+00 -1.1391E+00 -5.8664E-01 -5.5960E-01
-5.4695E-01 -5.1239E-01 -5.1213E-01 -5.1080E-01 -5.0540E-01 -4.9931E-01
-2.0440E-01 -9.8344E-02 -8.1595E-02 -7.4825E-02 -3.7807E-02 -3.1332E-02
-2.8137E-02 -1.1701E-02 -3.8583E-03 2.3601E-02
Non-SCF case, kpt 29 ( 0.50000 0.00000 0.20000), residuals and
eigenvalues=
9.20E-21 3.52E-21 6.52E-21 9.82E-21 3.94E-21 3.39E-21 2.44E-21
9.21E-21
3.25E-21 3.87E-21 7.07E-21 3.49E-21 4.75E-21 9.39E-21 9.57E-21
5.92E-21
9.42E-21 8.29E-21 6.22E-21 8.10E-21 6.53E-21 9.47E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1390E+00 -5.7797E-01 -5.5610E-01
-5.4621E-01 -5.1305E-01 -5.1205E-01 -5.1173E-01 -5.0305E-01 -4.9976E-01
-2.1724E-01 -1.1456E-01 -7.1538E-02 -7.1528E-02 -6.4272E-02 -5.2840E-02
-2.3215E-02 -1.4410E-02 -3.9827E-03 4.5722E-02
Non-SCF case, kpt 30 ( -0.25000 0.00000 0.20000), residuals and
eigenvalues=
5.60E-21 7.82E-21 5.38E-21 4.87E-21 1.37E-21 2.53E-21 9.19E-21
7.31E-21
9.58E-21 5.41E-21 3.62E-21 6.29E-21 8.92E-21 6.78E-21 9.35E-21
6.99E-21
7.47E-21 7.16E-21 6.12E-21 8.71E-21 7.69E-21 6.09E-21
-1.9691E+00 -1.1415E+00 -1.1404E+00 -1.1391E+00 -5.8664E-01 -5.5960E-01
-5.4695E-01 -5.1239E-01 -5.1213E-01 -5.1080E-01 -5.0540E-01 -4.9931E-01
-2.0440E-01 -9.8344E-02 -8.1595E-02 -7.4825E-02 -3.7807E-02 -3.1332E-02
-2.8137E-02 -1.1701E-02 -3.8583E-03 2.3601E-02
Non-SCF case, kpt 31 ( 0.00000 0.25000 0.20000), residuals and
eigenvalues=
5.68E-21 8.11E-21 6.14E-21 5.44E-21 1.64E-21 5.32E-21 2.16E-21
6.13E-21
5.04E-21 3.25E-21 4.93E-21 5.71E-21 9.29E-21 7.43E-21 9.40E-21
7.78E-21
8.50E-21 8.25E-21 6.35E-21 9.50E-21 8.65E-21 6.50E-21
-1.9691E+00 -1.1415E+00 -1.1404E+00 -1.1391E+00 -5.8664E-01 -5.5960E-01
-5.4695E-01 -5.1239E-01 -5.1213E-01 -5.1080E-01 -5.0540E-01 -4.9931E-01
-2.0440E-01 -9.8344E-02 -8.1595E-02 -7.4825E-02 -3.7807E-02 -3.1332E-02
-2.8137E-02 -1.1701E-02 -3.8583E-03 2.3601E-02
Non-SCF case, kpt 32 ( 0.25000 0.25000 0.20000), residuals and
eigenvalues=
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21
4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21
6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
-1.9690E+00 -1.1415E+00 -1.1404E+00 -1.1404E+00 -5.7769E-01 -5.5895E-01
-5.4884E-01 -5.1218E-01 -5.1198E-01 -5.0885E-01 -5.0198E-01 -4.9795E-01
-2.1229E-01 -1.0460E-01 -1.0223E-01 -8.2949E-02 -5.6631E-02 -5.1455E-02
-1.0285E-02 -3.3123E-03 8.5061E-03 2.0029E-02
Non-SCF case, kpt 33 ( 0.50000 0.25000 0.20000), residuals and
eigenvalues=
5.73E-21 7.87E-21 3.00E-21 3.53E-21 7.49E-22 9.82E-21 5.86E-21
2.96E-21
6.35E-21 9.61E-21 9.67E-21 6.66E-21 6.45E-21 6.33E-21 6.89E-21
9.50E-21
9.90E-21 3.91E-21 6.06E-21 7.78E-21 9.92E-21 8.92E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1403E+00 -5.6910E-01 -5.5660E-01
-5.5172E-01 -5.1192E-01 -5.1076E-01 -5.0504E-01 -5.0022E-01 -4.9765E-01
-2.2119E-01 -1.1372E-01 -1.1063E-01 -9.9266E-02 -6.9439E-02 -4.3098E-02
-2.0244E-02 -9.6099E-04 1.0012E-02 1.4047E-02
Non-SCF case, kpt 34 ( -0.25000 0.25000 0.20000), residuals and
eigenvalues=
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21
4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21
6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
-1.9690E+00 -1.1415E+00 -1.1404E+00 -1.1404E+00 -5.7769E-01 -5.5895E-01
-5.4884E-01 -5.1218E-01 -5.1198E-01 -5.0885E-01 -5.0198E-01 -4.9795E-01
-2.1229E-01 -1.0460E-01 -1.0223E-01 -8.2949E-02 -5.6631E-02 -5.1455E-02
-1.0285E-02 -3.3123E-03 8.5061E-03 2.0029E-02
Non-SCF case, kpt 35 ( 0.00000 0.50000 0.20000), residuals and
eigenvalues=
9.25E-21 4.33E-21 6.80E-21 3.77E-21 4.87E-21 5.44E-21 3.04E-21
7.26E-21
9.25E-21 9.03E-21 6.52E-21 8.43E-21 4.95E-21 5.66E-21 9.97E-21
6.84E-21
9.12E-21 8.87E-21 6.22E-21 9.92E-21 7.63E-21 7.89E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1390E+00 -5.7797E-01 -5.5610E-01
-5.4621E-01 -5.1305E-01 -5.1205E-01 -5.1173E-01 -5.0305E-01 -4.9976E-01
-2.1724E-01 -1.1456E-01 -7.1538E-02 -7.1528E-02 -6.4272E-02 -5.2840E-02
-2.3215E-02 -1.4410E-02 -3.9827E-03 4.5722E-02
Non-SCF case, kpt 36 ( 0.25000 0.50000 0.20000), residuals and
eigenvalues=
5.81E-21 8.64E-21 3.29E-21 4.30E-21 1.71E-21 3.50E-21 7.06E-21
3.75E-21
5.86E-21 6.84E-21 5.73E-21 6.07E-21 6.71E-21 6.83E-21 7.79E-21
7.43E-21
6.70E-21 4.77E-21 7.14E-21 8.06E-21 9.19E-21 9.57E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1403E+00 -5.6910E-01 -5.5660E-01
-5.5172E-01 -5.1192E-01 -5.1076E-01 -5.0504E-01 -5.0022E-01 -4.9765E-01
-2.2119E-01 -1.1372E-01 -1.1063E-01 -9.9266E-02 -6.9439E-02 -4.3098E-02
-2.0244E-02 -9.6099E-04 1.0012E-02 1.4047E-02
Non-SCF case, kpt 37 ( 0.50000 0.50000 0.20000), residuals and
eigenvalues=
7.39E-21 4.93E-21 4.58E-21 4.01E-21 2.19E-21 7.78E-21 7.41E-21
8.47E-21
9.25E-21 2.62E-21 9.05E-21 2.80E-21 3.33E-21 5.11E-21 7.07E-21
8.14E-21
7.45E-21 9.60E-21 9.94E-21 6.43E-21 6.42E-21 3.56E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1413E+00 -5.5875E-01 -5.5732E-01
-5.5732E-01 -5.1102E-01 -5.0838E-01 -4.9774E-01 -4.9774E-01 -4.9684E-01
-2.2938E-01 -1.2004E-01 -1.0638E-01 -1.0638E-01 -1.0042E-01 -4.7445E-02
-3.9439E-02 -4.2654E-03 -4.2654E-03 3.4279E-02
Non-SCF case, kpt 38 ( -0.25000 0.50000 0.20000), residuals and
eigenvalues=
5.81E-21 8.64E-21 3.29E-21 4.30E-21 1.71E-21 3.50E-21 7.06E-21
3.75E-21
5.86E-21 6.84E-21 5.73E-21 6.07E-21 6.71E-21 6.83E-21 7.79E-21
7.43E-21
6.71E-21 4.77E-21 7.14E-21 8.06E-21 9.19E-21 9.57E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1403E+00 -5.6910E-01 -5.5660E-01
-5.5172E-01 -5.1192E-01 -5.1076E-01 -5.0504E-01 -5.0022E-01 -4.9765E-01
-2.2119E-01 -1.1372E-01 -1.1063E-01 -9.9266E-02 -6.9439E-02 -4.3098E-02
-2.0244E-02 -9.6099E-04 1.0012E-02 1.4047E-02
Non-SCF case, kpt 39 ( 0.00000 -0.25000 0.20000), residuals and
eigenvalues=
5.68E-21 8.11E-21 6.14E-21 5.44E-21 1.63E-21 5.32E-21 2.16E-21
6.13E-21
5.04E-21 3.25E-21 4.93E-21 5.71E-21 9.29E-21 7.43E-21 9.40E-21
7.78E-21
8.50E-21 8.25E-21 6.35E-21 9.50E-21 8.65E-21 6.50E-21
-1.9691E+00 -1.1415E+00 -1.1404E+00 -1.1391E+00 -5.8664E-01 -5.5960E-01
-5.4695E-01 -5.1239E-01 -5.1213E-01 -5.1080E-01 -5.0540E-01 -4.9931E-01
-2.0440E-01 -9.8344E-02 -8.1595E-02 -7.4825E-02 -3.7807E-02 -3.1332E-02
-2.8137E-02 -1.1701E-02 -3.8583E-03 2.3601E-02
Non-SCF case, kpt 40 ( 0.25000 -0.25000 0.20000), residuals and
eigenvalues=
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21
4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21
6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
-1.9690E+00 -1.1415E+00 -1.1404E+00 -1.1404E+00 -5.7769E-01 -5.5895E-01
-5.4884E-01 -5.1218E-01 -5.1198E-01 -5.0885E-01 -5.0198E-01 -4.9795E-01
-2.1229E-01 -1.0460E-01 -1.0223E-01 -8.2949E-02 -5.6631E-02 -5.1455E-02
-1.0285E-02 -3.3123E-03 8.5061E-03 2.0029E-02
Non-SCF case, kpt 41 ( 0.50000 -0.25000 0.20000), residuals and
eigenvalues=
5.73E-21 7.87E-21 3.00E-21 3.53E-21 7.49E-22 9.82E-21 5.86E-21
2.96E-21
6.35E-21 9.61E-21 9.67E-21 6.66E-21 6.45E-21 6.33E-21 6.89E-21
9.50E-21
9.90E-21 3.91E-21 6.06E-21 7.78E-21 9.92E-21 8.92E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1403E+00 -5.6910E-01 -5.5660E-01
-5.5172E-01 -5.1192E-01 -5.1076E-01 -5.0504E-01 -5.0022E-01 -4.9765E-01
-2.2119E-01 -1.1372E-01 -1.1063E-01 -9.9266E-02 -6.9439E-02 -4.3098E-02
-2.0244E-02 -9.6099E-04 1.0012E-02 1.4047E-02
Non-SCF case, kpt 42 ( -0.25000 -0.25000 0.20000), residuals and
eigenvalues=
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21
4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21
6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
-1.9690E+00 -1.1415E+00 -1.1404E+00 -1.1404E+00 -5.7769E-01 -5.5895E-01
-5.4884E-01 -5.1218E-01 -5.1198E-01 -5.0885E-01 -5.0198E-01 -4.9795E-01
-2.1229E-01 -1.0460E-01 -1.0223E-01 -8.2949E-02 -5.6631E-02 -5.1455E-02
-1.0285E-02 -3.3123E-03 8.5061E-03 2.0029E-02
Non-SCF case, kpt 43 ( 0.00000 0.00000 0.30000), residuals and
eigenvalues=
6.01E-21 2.09E-21 3.46E-21 3.49E-21 3.45E-21 4.48E-21 1.62E-21
7.55E-21
7.54E-21 6.13E-21 9.78E-21 9.10E-21 4.98E-21 4.95E-21 4.93E-21
8.22E-21
9.84E-21 7.56E-21 5.54E-21 9.17E-21 8.36E-21 5.63E-21
-1.9691E+00 -1.1420E+00 -1.1391E+00 -1.1391E+00 -5.9142E-01 -5.5956E-01
-5.4771E-01 -5.1252E-01 -5.1252E-01 -5.0983E-01 -5.0527E-01 -5.0261E-01
-2.0002E-01 -9.0365E-02 -9.0365E-02 -7.5595E-02 -2.9858E-02 -2.9858E-02
-1.7843E-02 8.3845E-03 8.3845E-03 9.6814E-03
Non-SCF case, kpt 44 ( 0.25000 0.00000 0.30000), residuals and
eigenvalues=
3.68E-21 4.84E-21 9.83E-21 4.09E-21 4.56E-21 3.98E-21 3.45E-21
8.34E-21
7.69E-21 4.57E-21 8.39E-21 7.69E-21 5.10E-21 8.75E-21 6.42E-21
8.07E-21
7.62E-21 3.86E-21 8.21E-21 5.91E-21 9.71E-21 6.34E-21
-1.9691E+00 -1.1419E+00 -1.1404E+00 -1.1391E+00 -5.8362E-01 -5.5881E-01
-5.4522E-01 -5.1246E-01 -5.1178E-01 -5.1079E-01 -5.0566E-01 -4.9933E-01
-2.1252E-01 -1.0424E-01 -8.0931E-02 -7.5355E-02 -4.8277E-02 -3.6625E-02
-3.4365E-02 -9.1558E-03 2.6974E-03 2.9630E-02
Non-SCF case, kpt 45 ( 0.50000 0.00000 0.30000), residuals and
eigenvalues=
9.18E-21 4.23E-21 6.02E-21 9.29E-21 6.94E-21 5.30E-21 8.90E-21
6.27E-21
6.55E-21 8.31E-21 6.49E-21 5.57E-21 3.89E-21 7.87E-21 6.99E-21
5.55E-21
7.34E-21 6.89E-21 6.24E-21 5.86E-21 8.33E-21 6.15E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1390E+00 -5.7749E-01 -5.5468E-01
-5.4327E-01 -5.1240E-01 -5.1226E-01 -5.1174E-01 -5.0397E-01 -4.9763E-01
-2.2228E-01 -1.1662E-01 -8.6245E-02 -7.2968E-02 -5.9947E-02 -5.7526E-02
-3.7988E-02 -1.3003E-02 8.8647E-03 3.5197E-02
Non-SCF case, kpt 46 ( -0.25000 0.00000 0.30000), residuals and
eigenvalues=
3.68E-21 4.84E-21 9.83E-21 4.09E-21 4.56E-21 3.98E-21 3.45E-21
8.34E-21
7.69E-21 4.57E-21 8.39E-21 7.69E-21 5.10E-21 8.75E-21 6.42E-21
8.07E-21
7.62E-21 3.86E-21 8.21E-21 5.91E-21 9.71E-21 6.34E-21
-1.9691E+00 -1.1419E+00 -1.1404E+00 -1.1391E+00 -5.8362E-01 -5.5881E-01
-5.4522E-01 -5.1246E-01 -5.1178E-01 -5.1079E-01 -5.0566E-01 -4.9933E-01
-2.1252E-01 -1.0424E-01 -8.0931E-02 -7.5355E-02 -4.8277E-02 -3.6625E-02
-3.4365E-02 -9.1558E-03 2.6974E-03 2.9630E-02
Non-SCF case, kpt 47 ( 0.00000 0.25000 0.30000), residuals and
eigenvalues=
3.76E-21 5.10E-21 6.47E-21 4.74E-21 4.91E-21 6.68E-21 4.51E-21
3.57E-21
5.56E-21 9.76E-21 3.45E-21 8.21E-21 5.22E-21 9.69E-21 7.44E-21
8.78E-21
7.92E-21 4.52E-21 9.53E-21 6.31E-21 5.98E-21 7.11E-21
-1.9691E+00 -1.1419E+00 -1.1404E+00 -1.1391E+00 -5.8362E-01 -5.5881E-01
-5.4522E-01 -5.1246E-01 -5.1178E-01 -5.1079E-01 -5.0566E-01 -4.9933E-01
-2.1252E-01 -1.0424E-01 -8.0931E-02 -7.5355E-02 -4.8277E-02 -3.6625E-02
-3.4365E-02 -9.1558E-03 2.6974E-03 2.9630E-02
Non-SCF case, kpt 48 ( 0.25000 0.25000 0.30000), residuals and
eigenvalues=
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21
7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21
7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
-1.9690E+00 -1.1419E+00 -1.1404E+00 -1.1403E+00 -5.7524E-01 -5.5919E-01
-5.4703E-01 -5.1202E-01 -5.1152E-01 -5.0811E-01 -5.0162E-01 -4.9737E-01
-2.1439E-01 -1.1271E-01 -1.0903E-01 -8.8344E-02 -6.3948E-02 -5.9088E-02
-5.3395E-03 2.6829E-03 1.1769E-02 1.3901E-02
Non-SCF case, kpt 49 ( 0.50000 0.25000 0.30000), residuals and
eigenvalues=
7.63E-21 2.34E-21 8.52E-21 9.80E-21 6.64E-21 2.66E-21 7.76E-21
8.34E-21
2.87E-21 4.60E-21 7.09E-21 8.07E-21 6.52E-21 3.50E-21 6.35E-21
7.38E-21
4.62E-21 9.28E-21 9.40E-21 9.61E-21 9.38E-21 7.40E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1403E+00 -5.6871E-01 -5.5680E-01
-5.4924E-01 -5.1141E-01 -5.1032E-01 -5.0413E-01 -4.9953E-01 -4.9567E-01
-2.1816E-01 -1.2312E-01 -1.1751E-01 -1.0882E-01 -7.9238E-02 -5.4924E-02
-1.9939E-02 5.4783E-03 7.1291E-03 1.8029E-02
Non-SCF case, kpt 50 ( -0.25000 0.25000 0.30000), residuals and
eigenvalues=
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21
7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21
7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
-1.9690E+00 -1.1419E+00 -1.1404E+00 -1.1403E+00 -5.7524E-01 -5.5919E-01
-5.4703E-01 -5.1202E-01 -5.1152E-01 -5.0811E-01 -5.0162E-01 -4.9737E-01
-2.1439E-01 -1.1271E-01 -1.0903E-01 -8.8344E-02 -6.3948E-02 -5.9088E-02
-5.3395E-03 2.6829E-03 1.1769E-02 1.3901E-02
Non-SCF case, kpt 51 ( 0.00000 0.50000 0.30000), residuals and
eigenvalues=
9.26E-21 4.51E-21 6.73E-21 9.80E-21 7.87E-21 7.57E-21 9.51E-21
2.67E-21
4.96E-21 3.66E-21 7.46E-21 4.02E-21 3.91E-21 7.87E-21 7.17E-21
6.16E-21
7.49E-21 7.14E-21 6.86E-21 7.40E-21 8.15E-21 7.32E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1390E+00 -5.7749E-01 -5.5468E-01
-5.4327E-01 -5.1240E-01 -5.1226E-01 -5.1174E-01 -5.0397E-01 -4.9763E-01
-2.2228E-01 -1.1662E-01 -8.6245E-02 -7.2968E-02 -5.9947E-02 -5.7526E-02
-3.7988E-02 -1.3003E-02 8.8647E-03 3.5197E-02
Non-SCF case, kpt 52 ( 0.25000 0.50000 0.30000), residuals and
eigenvalues=
7.72E-21 2.60E-21 9.27E-21 3.38E-21 7.88E-21 4.58E-21 8.98E-21
4.59E-21
3.72E-21 9.25E-21 4.75E-21 5.57E-21 6.53E-21 4.10E-21 6.86E-21
7.63E-21
5.66E-21 9.53E-21 9.60E-21 6.29E-21 9.52E-21 8.23E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1403E+00 -5.6871E-01 -5.5680E-01
-5.4924E-01 -5.1141E-01 -5.1032E-01 -5.0413E-01 -4.9953E-01 -4.9567E-01
-2.1816E-01 -1.2312E-01 -1.1751E-01 -1.0882E-01 -7.9238E-02 -5.4924E-02
-1.9939E-02 5.4783E-03 7.1291E-03 1.8029E-02
Non-SCF case, kpt 53 ( 0.50000 0.50000 0.30000), residuals and
eigenvalues=
7.10E-21 2.89E-21 2.33E-21 2.33E-21 5.47E-21 6.15E-21 7.04E-21
3.17E-21
8.18E-21 5.19E-21 6.02E-21 7.85E-21 7.92E-21 2.34E-21 2.18E-21
1.99E-21
9.79E-21 3.73E-21 4.42E-21 6.46E-21 6.43E-21 4.12E-21
-1.9690E+00 -1.1417E+00 -1.1416E+00 -1.1416E+00 -5.5884E-01 -5.5884E-01
-5.5473E-01 -5.1022E-01 -5.0835E-01 -4.9599E-01 -4.9511E-01 -4.9511E-01
-2.1947E-01 -1.2339E-01 -1.2339E-01 -1.2166E-01 -1.0029E-01 -6.9571E-02
-6.6717E-02 1.4900E-02 1.4900E-02 3.3998E-02
Non-SCF case, kpt 54 ( -0.25000 0.50000 0.30000), residuals and
eigenvalues=
7.72E-21 2.60E-21 9.27E-21 3.38E-21 7.88E-21 4.58E-21 8.98E-21
4.59E-21
3.72E-21 9.25E-21 4.75E-21 5.57E-21 6.53E-21 4.10E-21 6.86E-21
7.63E-21
5.66E-21 9.53E-21 9.60E-21 6.29E-21 9.52E-21 8.23E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1403E+00 -5.6871E-01 -5.5680E-01
-5.4924E-01 -5.1141E-01 -5.1032E-01 -5.0413E-01 -4.9953E-01 -4.9567E-01
-2.1816E-01 -1.2312E-01 -1.1751E-01 -1.0882E-01 -7.9238E-02 -5.4924E-02
-1.9939E-02 5.4783E-03 7.1291E-03 1.8029E-02
Non-SCF case, kpt 55 ( 0.00000 -0.25000 0.30000), residuals and
eigenvalues=
3.76E-21 5.10E-21 6.47E-21 4.74E-21 4.91E-21 6.68E-21 4.51E-21
3.57E-21
5.56E-21 9.75E-21 3.45E-21 8.21E-21 5.22E-21 9.69E-21 7.44E-21
8.78E-21
7.92E-21 4.52E-21 9.53E-21 6.31E-21 5.98E-21 7.11E-21
-1.9691E+00 -1.1419E+00 -1.1404E+00 -1.1391E+00 -5.8362E-01 -5.5881E-01
-5.4522E-01 -5.1246E-01 -5.1178E-01 -5.1079E-01 -5.0566E-01 -4.9933E-01
-2.1252E-01 -1.0424E-01 -8.0931E-02 -7.5355E-02 -4.8277E-02 -3.6625E-02
-3.4365E-02 -9.1558E-03 2.6974E-03 2.9630E-02
Non-SCF case, kpt 56 ( 0.25000 -0.25000 0.30000), residuals and
eigenvalues=
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21
7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21
7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
-1.9690E+00 -1.1419E+00 -1.1404E+00 -1.1403E+00 -5.7524E-01 -5.5919E-01
-5.4703E-01 -5.1202E-01 -5.1152E-01 -5.0811E-01 -5.0162E-01 -4.9737E-01
-2.1439E-01 -1.1271E-01 -1.0903E-01 -8.8344E-02 -6.3948E-02 -5.9088E-02
-5.3395E-03 2.6829E-03 1.1769E-02 1.3901E-02
Non-SCF case, kpt 57 ( 0.50000 -0.25000 0.30000), residuals and
eigenvalues=
7.63E-21 2.34E-21 8.52E-21 9.80E-21 6.64E-21 2.66E-21 7.76E-21
8.34E-21
2.87E-21 4.60E-21 7.09E-21 8.07E-21 6.52E-21 3.50E-21 6.35E-21
7.38E-21
4.62E-21 9.28E-21 9.40E-21 9.61E-21 9.38E-21 7.40E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1403E+00 -5.6871E-01 -5.5680E-01
-5.4924E-01 -5.1141E-01 -5.1032E-01 -5.0413E-01 -4.9953E-01 -4.9567E-01
-2.1816E-01 -1.2312E-01 -1.1751E-01 -1.0882E-01 -7.9238E-02 -5.4924E-02
-1.9939E-02 5.4783E-03 7.1291E-03 1.8029E-02
Non-SCF case, kpt 58 ( -0.25000 -0.25000 0.30000), residuals and
eigenvalues=
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21
7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21
7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
-1.9690E+00 -1.1419E+00 -1.1404E+00 -1.1403E+00 -5.7524E-01 -5.5919E-01
-5.4703E-01 -5.1202E-01 -5.1152E-01 -5.0811E-01 -5.0162E-01 -4.9737E-01
-2.1439E-01 -1.1271E-01 -1.0903E-01 -8.8344E-02 -6.3948E-02 -5.9088E-02
-5.3395E-03 2.6829E-03 1.1769E-02 1.3901E-02
Non-SCF case, kpt 59 ( 0.00000 0.00000 0.40000), residuals and
eigenvalues=
5.56E-21 9.48E-21 2.88E-21 2.72E-21 6.41E-21 4.65E-21 9.04E-21
5.21E-21
5.21E-21 2.78E-21 7.46E-21 5.89E-21 5.86E-21 8.09E-21 8.10E-21
8.19E-21
9.07E-21 6.96E-21 9.58E-21 8.13E-21 5.18E-21 5.15E-21
-1.9691E+00 -1.1423E+00 -1.1391E+00 -1.1391E+00 -5.8789E-01 -5.5851E-01
-5.4683E-01 -5.1276E-01 -5.1276E-01 -5.0981E-01 -5.0514E-01 -5.0387E-01
-2.0882E-01 -9.0390E-02 -9.0390E-02 -8.7627E-02 -3.1344E-02 -3.1344E-02
-1.9293E-02 9.5120E-03 9.5120E-03 3.1745E-02
Non-SCF case, kpt 60 ( 0.25000 0.00000 0.40000), residuals and
eigenvalues=
3.07E-21 1.00E-20 6.48E-21 4.42E-21 3.09E-21 8.81E-21 2.49E-21
9.19E-21
7.04E-21 5.72E-21 7.85E-21 5.66E-21 4.79E-21 6.27E-21 7.81E-21
6.83E-21
6.13E-21 7.70E-21 5.26E-21 8.37E-21 5.75E-21 8.48E-21
-1.9690E+00 -1.1423E+00 -1.1404E+00 -1.1390E+00 -5.8130E-01 -5.5804E-01
-5.4368E-01 -5.1272E-01 -5.1120E-01 -5.1079E-01 -5.0605E-01 -4.9930E-01
-2.1855E-01 -1.1052E-01 -8.0775E-02 -7.8507E-02 -5.3365E-02 -3.9757E-02
-3.5555E-02 -7.7523E-03 6.5370E-03 3.4137E-02
Non-SCF case, kpt 61 ( 0.50000 0.00000 0.40000), residuals and
eigenvalues=
6.48E-21 5.18E-21 7.19E-21 1.88E-21 2.35E-21 5.34E-21 1.57E-21
9.63E-21
9.93E-21 6.22E-21 4.84E-21 7.91E-21 7.70E-21 8.00E-21 7.21E-21
7.02E-21
4.20E-21 8.89E-21 4.07E-21 7.05E-21 9.81E-21 7.52E-21
-1.9690E+00 -1.1422E+00 -1.1417E+00 -1.1390E+00 -5.7735E-01 -5.5350E-01
-5.4040E-01 -5.1268E-01 -5.1175E-01 -5.1152E-01 -5.0482E-01 -4.9601E-01
-2.2621E-01 -1.2042E-01 -9.5296E-02 -7.2804E-02 -6.0942E-02 -5.6282E-02
-4.8169E-02 -1.2112E-02 1.6191E-02 2.8589E-02
Non-SCF case, kpt 62 ( -0.25000 0.00000 0.40000), residuals and
eigenvalues=
3.07E-21 1.00E-20 6.48E-21 4.42E-21 3.09E-21 8.81E-21 2.49E-21
9.19E-21
7.04E-21 5.72E-21 7.85E-21 5.66E-21 4.79E-21 6.27E-21 7.81E-21
6.83E-21
6.13E-21 7.70E-21 5.26E-21 8.37E-21 5.75E-21 8.48E-21
-1.9690E+00 -1.1423E+00 -1.1404E+00 -1.1390E+00 -5.8130E-01 -5.5804E-01
-5.4368E-01 -5.1272E-01 -5.1120E-01 -5.1079E-01 -5.0605E-01 -4.9930E-01
-2.1855E-01 -1.1052E-01 -8.0775E-02 -7.8507E-02 -5.3365E-02 -3.9757E-02
-3.5555E-02 -7.7523E-03 6.5370E-03 3.4137E-02
Non-SCF case, kpt 63 ( 0.00000 0.25000 0.40000), residuals and
eigenvalues=
3.16E-21 2.90E-21 7.33E-21 4.93E-21 3.59E-21 5.23E-21 3.48E-21
6.51E-21
7.67E-21 1.25E-21 7.51E-21 5.10E-21 4.94E-21 6.59E-21 8.68E-21
7.59E-21
7.23E-21 8.43E-21 5.78E-21 9.39E-21 6.06E-21 8.65E-21
-1.9690E+00 -1.1423E+00 -1.1404E+00 -1.1390E+00 -5.8130E-01 -5.5804E-01
-5.4368E-01 -5.1272E-01 -5.1120E-01 -5.1079E-01 -5.0605E-01 -4.9930E-01
-2.1855E-01 -1.1052E-01 -8.0775E-02 -7.8507E-02 -5.3365E-02 -3.9757E-02
-3.5555E-02 -7.7523E-03 6.5370E-03 3.4137E-02
Non-SCF case, kpt 64 ( 0.25000 0.25000 0.40000), residuals and
eigenvalues=
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21
4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21
9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
-1.9690E+00 -1.1422E+00 -1.1403E+00 -1.1403E+00 -5.7349E-01 -5.5939E-01
-5.4525E-01 -5.1201E-01 -5.1104E-01 -5.0726E-01 -5.0150E-01 -4.9693E-01
-2.1661E-01 -1.1870E-01 -1.1163E-01 -9.5909E-02 -7.1241E-02 -6.0116E-02
-4.0361E-03 4.8465E-03 9.6070E-03 1.5136E-02
Non-SCF case, kpt 65 ( 0.50000 0.25000 0.40000), residuals and
eigenvalues=
7.03E-21 7.74E-21 5.46E-21 2.07E-21 1.12E-21 2.92E-21 5.73E-21
5.26E-21
8.68E-21 5.46E-21 9.35E-21 7.73E-21 9.93E-21 3.57E-21 5.24E-21
7.67E-21
7.78E-21 6.44E-21 6.91E-21 7.09E-21 6.92E-21 8.12E-21
-1.9690E+00 -1.1421E+00 -1.1416E+00 -1.1403E+00 -5.6882E-01 -5.5697E-01
-5.4669E-01 -5.1119E-01 -5.0974E-01 -5.0336E-01 -4.9898E-01 -4.9409E-01
-2.1595E-01 -1.2946E-01 -1.2442E-01 -1.1276E-01 -8.8691E-02 -5.9813E-02
-3.2060E-02 8.8389E-03 9.2541E-03 2.5913E-02
Non-SCF case, kpt 66 ( -0.25000 0.25000 0.40000), residuals and
eigenvalues=
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21
4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21
9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
-1.9690E+00 -1.1422E+00 -1.1403E+00 -1.1403E+00 -5.7349E-01 -5.5939E-01
-5.4525E-01 -5.1201E-01 -5.1104E-01 -5.0726E-01 -5.0150E-01 -4.9693E-01
-2.1661E-01 -1.1870E-01 -1.1163E-01 -9.5909E-02 -7.1241E-02 -6.0116E-02
-4.0361E-03 4.8465E-03 9.6070E-03 1.5136E-02
Non-SCF case, kpt 67 ( 0.00000 0.50000 0.40000), residuals and
eigenvalues=
6.60E-21 5.46E-21 8.06E-21 2.58E-21 3.56E-21 7.38E-21 1.91E-21
7.45E-21
4.55E-21 4.47E-21 4.60E-21 4.13E-21 7.79E-21 9.23E-21 7.72E-21
7.99E-21
5.90E-21 7.88E-21 4.27E-21 7.04E-21 8.91E-21 8.12E-21
-1.9690E+00 -1.1422E+00 -1.1417E+00 -1.1390E+00 -5.7735E-01 -5.5350E-01
-5.4040E-01 -5.1268E-01 -5.1175E-01 -5.1152E-01 -5.0482E-01 -4.9601E-01
-2.2621E-01 -1.2042E-01 -9.5296E-02 -7.2804E-02 -6.0942E-02 -5.6282E-02
-4.8169E-02 -1.2112E-02 1.6191E-02 2.8589E-02
Non-SCF case, kpt 68 ( 0.25000 0.50000 0.40000), residuals and
eigenvalues=
7.13E-21 8.03E-21 6.16E-21 2.60E-21 2.56E-21 4.76E-21 6.82E-21
4.99E-21
7.31E-21 3.04E-21 6.84E-21 3.18E-21 6.51E-21 4.05E-21 5.59E-21
8.37E-21
9.08E-21 7.43E-21 7.36E-21 7.75E-21 8.07E-21 8.69E-21
-1.9690E+00 -1.1421E+00 -1.1416E+00 -1.1403E+00 -5.6882E-01 -5.5697E-01
-5.4669E-01 -5.1119E-01 -5.0974E-01 -5.0336E-01 -4.9898E-01 -4.9409E-01
-2.1595E-01 -1.2946E-01 -1.2442E-01 -1.1276E-01 -8.8691E-02 -5.9813E-02
-3.2060E-02 8.8389E-03 9.2541E-03 2.5913E-02
Non-SCF case, kpt 69 ( 0.50000 0.50000 0.40000), residuals and
eigenvalues=
6.14E-21 7.53E-21 4.21E-21 4.26E-21 7.60E-21 7.43E-21 9.10E-21
9.90E-21
5.68E-21 6.37E-21 3.82E-21 4.88E-21 7.18E-21 4.60E-21 2.87E-21
8.35E-21
4.78E-21 8.10E-21 7.11E-21 7.83E-21 8.03E-21 4.06E-21
-1.9689E+00 -1.1421E+00 -1.1416E+00 -1.1416E+00 -5.6000E-01 -5.6000E-01
-5.5145E-01 -5.0957E-01 -5.0832E-01 -4.9518E-01 -4.9304E-01 -4.9304E-01
-2.0908E-01 -1.3421E-01 -1.3421E-01 -1.2397E-01 -1.0020E-01 -8.9445E-02
-8.4348E-02 2.6661E-02 2.6661E-02 3.3765E-02
Non-SCF case, kpt 70 ( -0.25000 0.50000 0.40000), residuals and
eigenvalues=
7.13E-21 8.03E-21 6.16E-21 2.60E-21 2.56E-21 4.76E-21 6.82E-21
4.99E-21
7.31E-21 3.04E-21 6.84E-21 3.18E-21 6.51E-21 4.05E-21 5.59E-21
8.37E-21
9.08E-21 7.43E-21 7.36E-21 7.75E-21 8.07E-21 8.69E-21
-1.9690E+00 -1.1421E+00 -1.1416E+00 -1.1403E+00 -5.6882E-01 -5.5697E-01
-5.4669E-01 -5.1119E-01 -5.0974E-01 -5.0336E-01 -4.9898E-01 -4.9409E-01
-2.1595E-01 -1.2946E-01 -1.2442E-01 -1.1276E-01 -8.8691E-02 -5.9813E-02
-3.2060E-02 8.8389E-03 9.2541E-03 2.5913E-02
Non-SCF case, kpt 71 ( 0.00000 -0.25000 0.40000), residuals and
eigenvalues=
3.16E-21 2.90E-21 7.33E-21 4.93E-21 3.59E-21 5.23E-21 3.48E-21
6.51E-21
7.67E-21 1.25E-21 7.51E-21 5.10E-21 4.94E-21 6.59E-21 8.68E-21
7.59E-21
7.23E-21 8.43E-21 5.78E-21 9.39E-21 6.06E-21 8.65E-21
-1.9690E+00 -1.1423E+00 -1.1404E+00 -1.1390E+00 -5.8130E-01 -5.5804E-01
-5.4368E-01 -5.1272E-01 -5.1120E-01 -5.1079E-01 -5.0605E-01 -4.9930E-01
-2.1855E-01 -1.1052E-01 -8.0775E-02 -7.8507E-02 -5.3365E-02 -3.9757E-02
-3.5555E-02 -7.7523E-03 6.5370E-03 3.4137E-02
Non-SCF case, kpt 72 ( 0.25000 -0.25000 0.40000), residuals and
eigenvalues=
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21
4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21
9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
-1.9690E+00 -1.1422E+00 -1.1403E+00 -1.1403E+00 -5.7349E-01 -5.5939E-01
-5.4525E-01 -5.1201E-01 -5.1104E-01 -5.0726E-01 -5.0150E-01 -4.9693E-01
-2.1661E-01 -1.1870E-01 -1.1163E-01 -9.5909E-02 -7.1241E-02 -6.0116E-02
-4.0361E-03 4.8465E-03 9.6070E-03 1.5136E-02
Non-SCF case, kpt 73 ( 0.50000 -0.25000 0.40000), residuals and
eigenvalues=
7.03E-21 7.73E-21 5.46E-21 2.07E-21 1.12E-21 2.92E-21 5.73E-21
5.26E-21
8.68E-21 5.46E-21 9.35E-21 7.73E-21 9.93E-21 3.57E-21 5.24E-21
7.67E-21
7.78E-21 6.44E-21 6.91E-21 7.09E-21 6.92E-21 8.12E-21
-1.9690E+00 -1.1421E+00 -1.1416E+00 -1.1403E+00 -5.6882E-01 -5.5697E-01
-5.4669E-01 -5.1119E-01 -5.0974E-01 -5.0336E-01 -4.9898E-01 -4.9409E-01
-2.1595E-01 -1.2946E-01 -1.2442E-01 -1.1276E-01 -8.8691E-02 -5.9813E-02
-3.2060E-02 8.8389E-03 9.2541E-03 2.5913E-02
Non-SCF case, kpt 74 ( -0.25000 -0.25000 0.40000), residuals and
eigenvalues=
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21
4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21
9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
-1.9690E+00 -1.1422E+00 -1.1403E+00 -1.1403E+00 -5.7349E-01 -5.5939E-01
-5.4525E-01 -5.1201E-01 -5.1104E-01 -5.0726E-01 -5.0150E-01 -4.9693E-01
-2.1661E-01 -1.1870E-01 -1.1163E-01 -9.5909E-02 -7.1241E-02 -6.0116E-02
-4.0361E-03 4.8465E-03 9.6070E-03 1.5136E-02
Non-SCF case, kpt 75 ( 0.00000 0.00000 0.50000), residuals and
eigenvalues=
3.60E-21 5.12E-21 5.01E-21 5.45E-21 7.43E-21 9.10E-21 4.54E-21
5.81E-21
5.81E-21 2.37E-21 5.64E-21 6.80E-21 5.65E-21 6.75E-21 4.16E-21
4.17E-21
4.84E-21 7.76E-21 6.73E-21 6.74E-21 4.97E-21 8.75E-21
-1.9691E+00 -1.1425E+00 -1.1391E+00 -1.1391E+00 -5.8649E-01 -5.5809E-01
-5.4652E-01 -5.1286E-01 -5.1286E-01 -5.0980E-01 -5.0510E-01 -5.0436E-01
-2.1188E-01 -9.2439E-02 -9.0462E-02 -9.0462E-02 -3.1773E-02 -3.1773E-02
-1.9831E-02 9.8904E-03 9.8904E-03 4.2874E-02
Non-SCF case, kpt 76 ( 0.25000 0.00000 0.50000), residuals and
eigenvalues=
3.95E-21 2.82E-21 5.19E-21 7.60E-21 8.44E-21 8.16E-21 5.30E-21
5.67E-21
9.00E-21 6.53E-21 4.71E-21 7.91E-21 6.56E-21 3.15E-21 5.15E-21
2.93E-21
4.31E-21 4.00E-21 7.70E-21 8.49E-21 4.67E-21 6.10E-21
-1.9690E+00 -1.1424E+00 -1.1404E+00 -1.1390E+00 -5.8045E-01 -5.5770E-01
-5.4306E-01 -5.1282E-01 -5.1096E-01 -5.1078E-01 -5.0624E-01 -4.9929E-01
-2.2075E-01 -1.1337E-01 -8.0810E-02 -8.0097E-02 -5.4524E-02 -4.0406E-02
-3.5771E-02 -7.3157E-03 7.6439E-03 3.5829E-02
Non-SCF case, kpt 77 ( 0.50000 0.00000 0.50000), residuals and
eigenvalues=
3.85E-21 5.34E-21 3.98E-21 7.83E-21 8.28E-21 7.07E-21 6.04E-21
5.51E-21
7.95E-21 1.29E-21 6.71E-21 6.70E-21 6.14E-21 2.69E-21 5.20E-21
8.29E-21
6.84E-21 3.98E-21 7.27E-21 3.29E-21 4.89E-21 2.77E-21
-1.9690E+00 -1.1423E+00 -1.1417E+00 -1.1390E+00 -5.7735E-01 -5.5304E-01
-5.3921E-01 -5.1279E-01 -5.1176E-01 -5.1121E-01 -5.0520E-01 -4.9541E-01
-2.2768E-01 -1.2267E-01 -9.7816E-02 -7.2487E-02 -6.2182E-02 -5.4845E-02
-5.1768E-02 -1.1828E-02 1.6550E-02 2.8248E-02
Non-SCF case, kpt 78 ( 0.00000 0.25000 0.50000), residuals and
eigenvalues=
4.01E-21 3.09E-21 4.79E-21 4.26E-21 9.16E-21 4.15E-21 6.15E-21
4.96E-21
5.99E-21 1.78E-21 4.96E-21 7.80E-21 6.70E-21 3.69E-21 6.92E-21
3.25E-21
4.77E-21 4.26E-21 7.59E-21 8.11E-21 5.44E-21 6.51E-21
-1.9690E+00 -1.1424E+00 -1.1404E+00 -1.1390E+00 -5.8045E-01 -5.5770E-01
-5.4306E-01 -5.1282E-01 -5.1096E-01 -5.1078E-01 -5.0624E-01 -4.9929E-01
-2.2075E-01 -1.1337E-01 -8.0810E-02 -8.0097E-02 -5.4524E-02 -4.0406E-02
-3.5771E-02 -7.3157E-03 7.6439E-03 3.5829E-02
Non-SCF case, kpt 79 ( 0.25000 0.25000 0.50000), residuals and
eigenvalues=
3.93E-21 2.83E-21 5.74E-21 5.21E-21 2.34E-21 7.18E-21 5.27E-21
6.81E-21
6.31E-21 6.64E-21 6.60E-21 7.34E-21 8.99E-21 2.91E-21 4.32E-21
5.06E-21
3.79E-21 3.85E-21 4.64E-21 5.68E-21 7.57E-21 9.65E-21
-1.9690E+00 -1.1423E+00 -1.1403E+00 -1.1403E+00 -5.7287E-01 -5.5946E-01
-5.4448E-01 -5.1200E-01 -5.1087E-01 -5.0685E-01 -5.0152E-01 -4.9676E-01
-2.1756E-01 -1.2088E-01 -1.1234E-01 -9.9239E-02 -7.3155E-02 -6.0390E-02
-4.5496E-03 5.3794E-03 8.2213E-03 1.6349E-02
Non-SCF case, kpt 80 ( 0.50000 0.25000 0.50000), residuals and
eigenvalues=
3.89E-21 3.92E-21 4.40E-21 7.70E-21 7.12E-21 6.49E-21 5.60E-21
6.68E-21
5.64E-21 6.69E-21 3.52E-21 6.92E-21 5.11E-21 5.19E-21 2.48E-21
6.56E-21
6.53E-21 3.00E-21 4.93E-21 6.82E-21 7.95E-21 9.09E-21
-1.9690E+00 -1.1423E+00 -1.1416E+00 -1.1403E+00 -5.6894E-01 -5.5704E-01
-5.4563E-01 -5.1113E-01 -5.0949E-01 -5.0304E-01 -4.9877E-01 -4.9350E-01
-2.1519E-01 -1.3113E-01 -1.2748E-01 -1.1411E-01 -9.2184E-02 -6.0931E-02
-3.7502E-02 9.7363E-03 9.8376E-03 2.9309E-02
Non-SCF case, kpt 81 ( -0.25000 0.25000 0.50000), residuals and
eigenvalues=
3.93E-21 2.83E-21 5.74E-21 5.21E-21 2.34E-21 7.18E-21 5.27E-21
6.81E-21
6.31E-21 6.64E-21 6.60E-21 7.34E-21 8.99E-21 2.91E-21 4.32E-21
5.06E-21
3.79E-21 3.85E-21 4.64E-21 5.68E-21 7.57E-21 9.65E-21
-1.9690E+00 -1.1423E+00 -1.1403E+00 -1.1403E+00 -5.7287E-01 -5.5946E-01
-5.4448E-01 -5.1200E-01 -5.1087E-01 -5.0685E-01 -5.0152E-01 -4.9676E-01
-2.1756E-01 -1.2088E-01 -1.1234E-01 -9.9239E-02 -7.3155E-02 -6.0390E-02
-4.5496E-03 5.3794E-03 8.2213E-03 1.6349E-02
Non-SCF case, kpt 82 ( 0.00000 0.50000 0.50000), residuals and
eigenvalues=
3.89E-21 5.60E-21 3.82E-21 4.70E-21 5.10E-21 8.83E-21 6.38E-21
4.86E-21
2.20E-21 7.88E-21 6.53E-21 5.39E-21 6.34E-21 3.53E-21 4.75E-21
8.56E-21
7.71E-21 3.70E-21 6.96E-21 4.94E-21 5.43E-21 2.74E-21
-1.9690E+00 -1.1423E+00 -1.1417E+00 -1.1390E+00 -5.7735E-01 -5.5304E-01
-5.3921E-01 -5.1279E-01 -5.1176E-01 -5.1121E-01 -5.0520E-01 -4.9541E-01
-2.2768E-01 -1.2267E-01 -9.7816E-02 -7.2487E-02 -6.2182E-02 -5.4845E-02
-5.1768E-02 -1.1828E-02 1.6550E-02 2.8248E-02
Non-SCF case, kpt 83 ( 0.25000 0.50000 0.50000), residuals and
eigenvalues=
3.95E-21 4.20E-21 4.19E-21 3.89E-21 9.70E-21 7.36E-21 6.75E-21
2.42E-21
5.63E-21 4.02E-21 9.67E-21 3.69E-21 5.29E-21 5.40E-21 3.14E-21
7.53E-21
6.07E-21 4.37E-21 5.25E-21 7.91E-21 8.58E-21 8.54E-21
-1.9690E+00 -1.1423E+00 -1.1416E+00 -1.1403E+00 -5.6894E-01 -5.5704E-01
-5.4563E-01 -5.1113E-01 -5.0949E-01 -5.0304E-01 -4.9877E-01 -4.9350E-01
-2.1519E-01 -1.3113E-01 -1.2748E-01 -1.1411E-01 -9.2184E-02 -6.0931E-02
-3.7502E-02 9.7363E-03 9.8376E-03 2.9309E-02
Non-SCF case, kpt 84 ( 0.50000 0.50000 0.50000), residuals and
eigenvalues=
6.26E-21 3.04E-21 4.75E-21 7.58E-21 4.96E-21 4.96E-21 5.65E-21
5.64E-21
4.80E-21 5.34E-21 3.52E-21 3.52E-21 7.70E-21 2.50E-21 2.50E-21
8.34E-21
5.00E-21 7.56E-21 5.93E-21 9.27E-21 9.01E-21 8.36E-21
-1.9689E+00 -1.1422E+00 -1.1416E+00 -1.1416E+00 -5.6042E-01 -5.6042E-01
-5.5019E-01 -5.0932E-01 -5.0831E-01 -4.9483E-01 -4.9226E-01 -4.9226E-01
-2.0416E-01 -1.3792E-01 -1.3792E-01 -1.2528E-01 -1.0016E-01 -9.8780E-02
-8.9214E-02 3.0500E-02 3.0500E-02 3.3677E-02
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.10000 (in reduced coordinates)
0.00000 0.00000 0.01281 (in cartesian coordinates - atomic units)
From band number 1 to band number 22
Summary of the results
Electronic Berry phase 6.541456655E-01
Ionic phase 5.012046105E-01
Total phase 1.155350276E+00
Remapping in [-1,1] -8.446497240E-01
Polarization -1.553953048E-02 (a.u. of charge)/bohr^2
Polarization -8.890905461E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 -0.10000 (in reduced coordinates)
0.00000 0.00000 -0.01281 (in cartesian coordinates - atomic units)
From band number 1 to band number 22
Summary of the results
Electronic Berry phase -6.541456655E-01
Ionic phase -5.012046105E-01
Total phase -1.155350276E+00
Remapping in [-1,1] 8.446497240E-01
Polarization 1.553953048E-02 (a.u. of charge)/bohr^2
Polarization 8.890905461E-01 C/m^2
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.3681E-21; max= 9.9994E-21
0.0000 0.0000 0.0000 1 8.46291E-21 kpt; spin; max resid(k); each
band:
6.89E-21 6.08E-21 7.73E-21 7.73E-21 3.43E-21 8.46E-21 6.35E-21 4.67E-21
4.67E-21 6.43E-21 5.88E-21 7.86E-21 2.52E-21 7.64E-21 7.65E-21 8.08E-21
4.35E-21 4.77E-21 6.87E-21 6.58E-21 6.41E-21 6.11E-21
0.2500 0.0000 0.0000 1 9.58820E-21 kpt; spin; max resid(k); each
band:
6.76E-21 6.10E-21 5.01E-21 4.92E-21 1.78E-21 8.03E-21 5.85E-21 7.19E-21
4.64E-21 7.05E-21 5.94E-21 7.40E-21 2.41E-21 8.10E-21 7.98E-21 7.81E-21
9.59E-21 6.80E-21 6.90E-21 6.10E-21 5.80E-21 7.71E-21
0.5000 0.0000 0.0000 1 8.49957E-21 kpt; spin; max resid(k); each
band:
6.67E-21 5.32E-21 6.12E-21 8.50E-21 3.14E-21 6.95E-21 6.32E-21 7.59E-21
8.11E-21 4.61E-21 6.46E-21 5.59E-21 1.55E-21 5.83E-21 4.96E-21 5.71E-21
7.51E-21 6.29E-21 3.55E-21 5.61E-21 3.55E-21 8.35E-21
0.0000 0.2500 0.0000 1 9.59063E-21 kpt; spin; max resid(k); each
band:
6.89E-21 6.28E-21 4.65E-21 6.79E-21 2.00E-21 5.56E-21 7.02E-21 5.26E-21
3.97E-21 2.42E-21 5.52E-21 7.63E-21 2.67E-21 8.38E-21 7.92E-21 7.94E-21
9.59E-21 7.26E-21 8.59E-21 7.30E-21 6.58E-21 7.95E-21
0.2500 0.2500 0.0000 1 8.38386E-21 kpt; spin; max resid(k); each
band:
6.84E-21 6.19E-21 3.95E-21 5.02E-21 1.63E-21 7.21E-21 4.88E-21 5.96E-21
6.60E-21 5.76E-21 6.76E-21 7.36E-21 3.40E-21 2.57E-21 5.60E-21 6.56E-21
5.90E-21 6.20E-21 7.88E-21 6.13E-21 8.38E-21 8.08E-21
0.5000 0.2500 0.0000 1 8.89197E-21 kpt; spin; max resid(k); each
band:
6.60E-21 5.30E-21 6.18E-21 8.03E-21 6.32E-21 7.12E-21 5.51E-21 7.84E-21
6.63E-21 7.75E-21 5.02E-21 6.90E-21 7.83E-21 8.89E-21 7.82E-21 6.45E-21
7.94E-21 3.27E-21 5.00E-21 7.50E-21 7.58E-21 6.21E-21
-0.2500 0.2500 0.0000 1 8.38385E-21 kpt; spin; max resid(k); each
band:
6.84E-21 6.19E-21 3.95E-21 5.02E-21 1.63E-21 7.21E-21 4.88E-21 5.96E-21
6.60E-21 5.76E-21 6.76E-21 7.36E-21 3.40E-21 2.57E-21 5.60E-21 6.56E-21
5.90E-21 6.20E-21 7.88E-21 6.13E-21 8.38E-21 8.08E-21
0.0000 0.5000 0.0000 1 9.55307E-21 kpt; spin; max resid(k); each
band:
6.84E-21 4.86E-21 6.40E-21 5.51E-21 3.81E-21 8.84E-21 7.30E-21 4.16E-21
2.71E-21 3.91E-21 2.51E-21 5.90E-21 1.71E-21 6.05E-21 4.82E-21 6.02E-21
7.73E-21 5.81E-21 4.75E-21 6.89E-21 4.42E-21 9.55E-21
0.2500 0.5000 0.0000 1 9.65991E-21 kpt; spin; max resid(k); each
band:
6.72E-21 4.87E-21 6.62E-21 4.97E-21 7.04E-21 8.51E-21 7.01E-21 4.93E-21
4.89E-21 3.94E-21 3.59E-21 4.42E-21 8.03E-21 9.06E-21 9.66E-21 6.63E-21
8.01E-21 3.88E-21 6.16E-21 8.15E-21 7.69E-21 5.96E-21
0.5000 0.5000 0.0000 1 8.96037E-21 kpt; spin; max resid(k); each
band:
6.34E-21 4.83E-21 4.41E-21 6.10E-21 5.15E-21 6.52E-21 6.52E-21 4.31E-21
5.00E-21 5.56E-21 5.56E-21 5.71E-21 4.29E-21 6.78E-21 4.84E-21 8.56E-21
8.46E-21 4.27E-21 5.92E-21 7.89E-21 8.96E-21 7.61E-21
0.0000 0.0000 0.1000 1 9.78351E-21 kpt; spin; max resid(k); each
band:
4.63E-21 5.26E-21 1.62E-21 1.62E-21 3.65E-21 6.41E-21 8.69E-21 6.05E-21
6.55E-21 4.31E-21 4.50E-21 9.53E-21 8.42E-21 9.78E-21 8.19E-21 5.76E-21
8.61E-21 5.30E-21 5.97E-21 9.15E-21 3.64E-21 7.80E-21
0.2500 0.0000 0.1000 1 9.71389E-21 kpt; spin; max resid(k); each
band:
3.54E-21 5.68E-21 7.24E-21 8.13E-21 6.47E-21 4.97E-21 5.47E-21 7.45E-21
9.02E-21 1.73E-21 8.29E-21 2.42E-21 6.22E-21 9.52E-21 8.97E-21 9.71E-21
8.54E-21 4.90E-21 6.79E-21 7.41E-21 5.87E-21 6.46E-21
0.5000 0.0000 0.1000 1 9.68146E-21 kpt; spin; max resid(k); each
band:
7.25E-21 9.12E-21 4.39E-21 6.23E-21 9.68E-21 8.85E-21 2.25E-21 6.26E-21
7.96E-21 3.33E-21 8.20E-21 7.64E-21 8.69E-21 6.88E-21 8.97E-21 3.11E-21
6.63E-21 8.82E-21 8.61E-21 6.39E-21 8.37E-21 7.38E-21
-0.2500 0.0000 0.1000 1 9.71398E-21 kpt; spin; max resid(k); each
band:
3.54E-21 5.68E-21 7.24E-21 8.13E-21 6.47E-21 4.97E-21 5.47E-21 7.45E-21
9.02E-21 1.73E-21 8.29E-21 2.42E-21 6.22E-21 9.52E-21 8.97E-21 9.71E-21
8.54E-21 4.90E-21 6.79E-21 7.41E-21 5.87E-21 6.46E-21
0.0000 0.2500 0.1000 1 9.76100E-21 kpt; spin; max resid(k); each
band:
3.61E-21 5.93E-21 8.08E-21 8.18E-21 6.64E-21 7.97E-21 6.60E-21 7.93E-21
7.42E-21 6.91E-21 4.56E-21 3.83E-21 6.31E-21 7.69E-21 9.76E-21 8.76E-21
9.07E-21 5.66E-21 7.45E-21 8.09E-21 6.27E-21 7.12E-21
0.2500 0.2500 0.1000 1 9.39249E-21 kpt; spin; max resid(k); each
band:
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21 8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21 3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
0.5000 0.2500 0.1000 1 9.93318E-21 kpt; spin; max resid(k); each
band:
8.69E-21 4.62E-21 8.18E-21 4.93E-21 8.55E-21 8.25E-21 9.93E-21 4.40E-21
6.91E-21 6.11E-21 8.13E-21 8.61E-21 7.17E-21 9.43E-21 8.10E-21 6.58E-21
6.93E-21 8.95E-21 6.45E-21 7.40E-21 7.15E-21 4.22E-21
-0.2500 0.2500 0.1000 1 9.39249E-21 kpt; spin; max resid(k); each
band:
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21 8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21 3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
0.0000 0.5000 0.1000 1 9.91197E-21 kpt; spin; max resid(k); each
band:
7.33E-21 9.91E-21 4.66E-21 6.58E-21 7.12E-21 5.40E-21 3.04E-21 7.12E-21
4.39E-21 8.53E-21 6.01E-21 2.87E-21 8.77E-21 7.26E-21 9.56E-21 3.52E-21
6.63E-21 9.30E-21 8.89E-21 7.97E-21 9.08E-21 8.18E-21
0.2500 0.5000 0.1000 1 9.99629E-21 kpt; spin; max resid(k); each
band:
8.82E-21 5.48E-21 8.50E-21 5.44E-21 9.25E-21 1.00E-20 5.55E-21 4.96E-21
6.58E-21 3.67E-21 7.33E-21 6.31E-21 7.74E-21 6.93E-21 9.42E-21 7.30E-21
7.64E-21 9.12E-21 7.28E-21 7.67E-21 7.76E-21 5.08E-21
0.5000 0.5000 0.1000 1 9.52325E-21 kpt; spin; max resid(k); each
band:
5.70E-21 6.41E-21 9.52E-21 6.13E-21 7.99E-21 4.69E-21 4.79E-21 6.37E-21
3.48E-21 7.93E-21 6.95E-21 4.44E-21 8.59E-21 4.28E-21 5.86E-21 6.94E-21
8.25E-21 8.57E-21 7.58E-21 1.91E-21 8.81E-21 4.31E-21
-0.2500 0.5000 0.1000 1 9.99626E-21 kpt; spin; max resid(k); each
band:
8.82E-21 5.48E-21 8.50E-21 5.44E-21 9.25E-21 1.00E-20 5.55E-21 4.96E-21
6.58E-21 3.67E-21 7.33E-21 6.31E-21 7.74E-21 6.93E-21 9.42E-21 7.30E-21
7.64E-21 9.12E-21 7.28E-21 7.67E-21 7.76E-21 5.08E-21
0.0000 -0.2500 0.1000 1 9.76100E-21 kpt; spin; max resid(k); each
band:
3.61E-21 5.93E-21 8.08E-21 8.18E-21 6.64E-21 7.97E-21 6.60E-21 7.93E-21
7.42E-21 6.91E-21 4.56E-21 3.83E-21 6.31E-21 7.69E-21 9.76E-21 8.76E-21
9.07E-21 5.66E-21 7.45E-21 8.09E-21 6.27E-21 7.12E-21
0.2500 -0.2500 0.1000 1 9.39247E-21 kpt; spin; max resid(k); each
band:
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21 8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21 3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
0.5000 -0.2500 0.1000 1 9.93318E-21 kpt; spin; max resid(k); each
band:
8.69E-21 4.62E-21 8.18E-21 4.93E-21 8.55E-21 8.25E-21 9.93E-21 4.40E-21
6.91E-21 6.11E-21 8.13E-21 8.61E-21 7.17E-21 9.43E-21 8.10E-21 6.58E-21
6.93E-21 8.95E-21 6.45E-21 7.40E-21 7.15E-21 4.22E-21
-0.2500 -0.2500 0.1000 1 9.39248E-21 kpt; spin; max resid(k); each
band:
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21 8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21 3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
0.0000 0.0000 0.2000 1 9.89674E-21 kpt; spin; max resid(k); each
band:
6.69E-21 7.35E-21 4.56E-21 4.57E-21 4.56E-21 8.23E-21 4.28E-21 5.84E-21
5.84E-21 8.60E-21 6.22E-21 6.52E-21 7.48E-21 6.86E-21 7.04E-21 7.19E-21
6.29E-21 7.54E-21 5.33E-21 9.90E-21 4.99E-21 7.38E-21
0.2500 0.0000 0.2000 1 9.57813E-21 kpt; spin; max resid(k); each
band:
5.60E-21 7.82E-21 5.37E-21 4.87E-21 1.37E-21 2.53E-21 9.19E-21 7.31E-21
9.58E-21 5.41E-21 3.62E-21 6.29E-21 8.92E-21 6.78E-21 9.35E-21 6.99E-21
7.47E-21 7.16E-21 6.12E-21 8.71E-21 7.69E-21 6.09E-21
0.5000 0.0000 0.2000 1 9.81711E-21 kpt; spin; max resid(k); each
band:
9.20E-21 3.52E-21 6.52E-21 9.82E-21 3.94E-21 3.39E-21 2.44E-21 9.21E-21
3.25E-21 3.87E-21 7.07E-21 3.49E-21 4.75E-21 9.39E-21 9.57E-21 5.92E-21
9.42E-21 8.29E-21 6.22E-21 8.10E-21 6.53E-21 9.47E-21
-0.2500 0.0000 0.2000 1 9.57811E-21 kpt; spin; max resid(k); each
band:
5.60E-21 7.82E-21 5.38E-21 4.87E-21 1.37E-21 2.53E-21 9.19E-21 7.31E-21
9.58E-21 5.41E-21 3.62E-21 6.29E-21 8.92E-21 6.78E-21 9.35E-21 6.99E-21
7.47E-21 7.16E-21 6.12E-21 8.71E-21 7.69E-21 6.09E-21
0.0000 0.2500 0.2000 1 9.49601E-21 kpt; spin; max resid(k); each
band:
5.68E-21 8.11E-21 6.14E-21 5.44E-21 1.64E-21 5.32E-21 2.16E-21 6.13E-21
5.04E-21 3.25E-21 4.93E-21 5.71E-21 9.29E-21 7.43E-21 9.40E-21 7.78E-21
8.50E-21 8.25E-21 6.35E-21 9.50E-21 8.65E-21 6.50E-21
0.2500 0.2500 0.2000 1 9.94381E-21 kpt; spin; max resid(k); each
band:
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21 4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21 6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
0.5000 0.2500 0.2000 1 9.92043E-21 kpt; spin; max resid(k); each
band:
5.73E-21 7.87E-21 3.00E-21 3.53E-21 7.49E-22 9.82E-21 5.86E-21 2.96E-21
6.35E-21 9.61E-21 9.67E-21 6.66E-21 6.45E-21 6.33E-21 6.89E-21 9.50E-21
9.90E-21 3.91E-21 6.06E-21 7.78E-21 9.92E-21 8.92E-21
-0.2500 0.2500 0.2000 1 9.94380E-21 kpt; spin; max resid(k); each
band:
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21 4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21 6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
0.0000 0.5000 0.2000 1 9.97320E-21 kpt; spin; max resid(k); each
band:
9.25E-21 4.33E-21 6.80E-21 3.77E-21 4.87E-21 5.44E-21 3.04E-21 7.26E-21
9.25E-21 9.03E-21 6.52E-21 8.43E-21 4.95E-21 5.66E-21 9.97E-21 6.84E-21
9.12E-21 8.87E-21 6.22E-21 9.92E-21 7.63E-21 7.89E-21
0.2500 0.5000 0.2000 1 9.57201E-21 kpt; spin; max resid(k); each
band:
5.81E-21 8.64E-21 3.29E-21 4.30E-21 1.71E-21 3.50E-21 7.06E-21 3.75E-21
5.86E-21 6.84E-21 5.73E-21 6.07E-21 6.71E-21 6.83E-21 7.79E-21 7.43E-21
6.70E-21 4.77E-21 7.14E-21 8.06E-21 9.19E-21 9.57E-21
0.5000 0.5000 0.2000 1 9.94282E-21 kpt; spin; max resid(k); each
band:
7.39E-21 4.93E-21 4.58E-21 4.01E-21 2.19E-21 7.78E-21 7.41E-21 8.47E-21
9.25E-21 2.62E-21 9.05E-21 2.80E-21 3.33E-21 5.11E-21 7.07E-21 8.14E-21
7.45E-21 9.60E-21 9.94E-21 6.43E-21 6.42E-21 3.56E-21
-0.2500 0.5000 0.2000 1 9.57201E-21 kpt; spin; max resid(k); each
band:
5.81E-21 8.64E-21 3.29E-21 4.30E-21 1.71E-21 3.50E-21 7.06E-21 3.75E-21
5.86E-21 6.84E-21 5.73E-21 6.07E-21 6.71E-21 6.83E-21 7.79E-21 7.43E-21
6.71E-21 4.77E-21 7.14E-21 8.06E-21 9.19E-21 9.57E-21
0.0000 -0.2500 0.2000 1 9.49602E-21 kpt; spin; max resid(k); each
band:
5.68E-21 8.11E-21 6.14E-21 5.44E-21 1.63E-21 5.32E-21 2.16E-21 6.13E-21
5.04E-21 3.25E-21 4.93E-21 5.71E-21 9.29E-21 7.43E-21 9.40E-21 7.78E-21
8.50E-21 8.25E-21 6.35E-21 9.50E-21 8.65E-21 6.50E-21
0.2500 -0.2500 0.2000 1 9.94377E-21 kpt; spin; max resid(k); each
band:
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21 4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21 6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
0.5000 -0.2500 0.2000 1 9.92045E-21 kpt; spin; max resid(k); each
band:
5.73E-21 7.87E-21 3.00E-21 3.53E-21 7.49E-22 9.82E-21 5.86E-21 2.96E-21
6.35E-21 9.61E-21 9.67E-21 6.66E-21 6.45E-21 6.33E-21 6.89E-21 9.50E-21
9.90E-21 3.91E-21 6.06E-21 7.78E-21 9.92E-21 8.92E-21
-0.2500 -0.2500 0.2000 1 9.94377E-21 kpt; spin; max resid(k); each
band:
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21 4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21 6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
0.0000 0.0000 0.3000 1 9.83724E-21 kpt; spin; max resid(k); each
band:
6.01E-21 2.09E-21 3.46E-21 3.49E-21 3.45E-21 4.48E-21 1.62E-21 7.55E-21
7.54E-21 6.13E-21 9.78E-21 9.10E-21 4.98E-21 4.95E-21 4.93E-21 8.22E-21
9.84E-21 7.56E-21 5.54E-21 9.17E-21 8.36E-21 5.63E-21
0.2500 0.0000 0.3000 1 9.82961E-21 kpt; spin; max resid(k); each
band:
3.68E-21 4.84E-21 9.83E-21 4.09E-21 4.56E-21 3.98E-21 3.45E-21 8.34E-21
7.69E-21 4.57E-21 8.39E-21 7.69E-21 5.10E-21 8.75E-21 6.42E-21 8.07E-21
7.62E-21 3.86E-21 8.21E-21 5.91E-21 9.71E-21 6.34E-21
0.5000 0.0000 0.3000 1 9.28707E-21 kpt; spin; max resid(k); each
band:
9.18E-21 4.23E-21 6.02E-21 9.29E-21 6.94E-21 5.30E-21 8.90E-21 6.27E-21
6.55E-21 8.31E-21 6.49E-21 5.57E-21 3.89E-21 7.87E-21 6.99E-21 5.55E-21
7.34E-21 6.89E-21 6.24E-21 5.86E-21 8.33E-21 6.15E-21
-0.2500 0.0000 0.3000 1 9.82917E-21 kpt; spin; max resid(k); each
band:
3.68E-21 4.84E-21 9.83E-21 4.09E-21 4.56E-21 3.98E-21 3.45E-21 8.34E-21
7.69E-21 4.57E-21 8.39E-21 7.69E-21 5.10E-21 8.75E-21 6.42E-21 8.07E-21
7.62E-21 3.86E-21 8.21E-21 5.91E-21 9.71E-21 6.34E-21
0.0000 0.2500 0.3000 1 9.75505E-21 kpt; spin; max resid(k); each
band:
3.76E-21 5.10E-21 6.47E-21 4.74E-21 4.91E-21 6.68E-21 4.51E-21 3.57E-21
5.56E-21 9.76E-21 3.45E-21 8.21E-21 5.22E-21 9.69E-21 7.44E-21 8.78E-21
7.92E-21 4.52E-21 9.53E-21 6.31E-21 5.98E-21 7.11E-21
0.2500 0.2500 0.3000 1 9.90836E-21 kpt; spin; max resid(k); each
band:
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21 7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21 7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
0.5000 0.2500 0.3000 1 9.79954E-21 kpt; spin; max resid(k); each
band:
7.63E-21 2.34E-21 8.52E-21 9.80E-21 6.64E-21 2.66E-21 7.76E-21 8.34E-21
2.87E-21 4.60E-21 7.09E-21 8.07E-21 6.52E-21 3.50E-21 6.35E-21 7.38E-21
4.62E-21 9.28E-21 9.40E-21 9.61E-21 9.38E-21 7.40E-21
-0.2500 0.2500 0.3000 1 9.90835E-21 kpt; spin; max resid(k); each
band:
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21 7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21 7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
0.0000 0.5000 0.3000 1 9.80444E-21 kpt; spin; max resid(k); each
band:
9.26E-21 4.51E-21 6.73E-21 9.80E-21 7.87E-21 7.57E-21 9.51E-21 2.67E-21
4.96E-21 3.66E-21 7.46E-21 4.02E-21 3.91E-21 7.87E-21 7.17E-21 6.16E-21
7.49E-21 7.14E-21 6.86E-21 7.40E-21 8.15E-21 7.32E-21
0.2500 0.5000 0.3000 1 9.59965E-21 kpt; spin; max resid(k); each
band:
7.72E-21 2.60E-21 9.27E-21 3.38E-21 7.88E-21 4.58E-21 8.98E-21 4.59E-21
3.72E-21 9.25E-21 4.75E-21 5.57E-21 6.53E-21 4.10E-21 6.86E-21 7.63E-21
5.66E-21 9.53E-21 9.60E-21 6.29E-21 9.52E-21 8.23E-21
0.5000 0.5000 0.3000 1 9.79295E-21 kpt; spin; max resid(k); each
band:
7.10E-21 2.89E-21 2.33E-21 2.33E-21 5.47E-21 6.15E-21 7.04E-21 3.17E-21
8.18E-21 5.19E-21 6.02E-21 7.85E-21 7.92E-21 2.34E-21 2.18E-21 1.99E-21
9.79E-21 3.73E-21 4.42E-21 6.46E-21 6.43E-21 4.12E-21
-0.2500 0.5000 0.3000 1 9.59965E-21 kpt; spin; max resid(k); each
band:
7.72E-21 2.60E-21 9.27E-21 3.38E-21 7.88E-21 4.58E-21 8.98E-21 4.59E-21
3.72E-21 9.25E-21 4.75E-21 5.57E-21 6.53E-21 4.10E-21 6.86E-21 7.63E-21
5.66E-21 9.53E-21 9.60E-21 6.29E-21 9.52E-21 8.23E-21
0.0000 -0.2500 0.3000 1 9.75499E-21 kpt; spin; max resid(k); each
band:
3.76E-21 5.10E-21 6.47E-21 4.74E-21 4.91E-21 6.68E-21 4.51E-21 3.57E-21
5.56E-21 9.75E-21 3.45E-21 8.21E-21 5.22E-21 9.69E-21 7.44E-21 8.78E-21
7.92E-21 4.52E-21 9.53E-21 6.31E-21 5.98E-21 7.11E-21
0.2500 -0.2500 0.3000 1 9.90833E-21 kpt; spin; max resid(k); each
band:
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21 7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21 7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
0.5000 -0.2500 0.3000 1 9.79949E-21 kpt; spin; max resid(k); each
band:
7.63E-21 2.34E-21 8.52E-21 9.80E-21 6.64E-21 2.66E-21 7.76E-21 8.34E-21
2.87E-21 4.60E-21 7.09E-21 8.07E-21 6.52E-21 3.50E-21 6.35E-21 7.38E-21
4.62E-21 9.28E-21 9.40E-21 9.61E-21 9.38E-21 7.40E-21
-0.2500 -0.2500 0.3000 1 9.90833E-21 kpt; spin; max resid(k); each
band:
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21 7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21 7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
0.0000 0.0000 0.4000 1 9.57569E-21 kpt; spin; max resid(k); each
band:
5.56E-21 9.48E-21 2.88E-21 2.72E-21 6.41E-21 4.65E-21 9.04E-21 5.21E-21
5.21E-21 2.78E-21 7.46E-21 5.89E-21 5.86E-21 8.09E-21 8.10E-21 8.19E-21
9.07E-21 6.96E-21 9.58E-21 8.13E-21 5.18E-21 5.15E-21
0.2500 0.0000 0.4000 1 9.99939E-21 kpt; spin; max resid(k); each
band:
3.07E-21 1.00E-20 6.48E-21 4.42E-21 3.09E-21 8.81E-21 2.49E-21 9.19E-21
7.04E-21 5.72E-21 7.85E-21 5.66E-21 4.79E-21 6.27E-21 7.81E-21 6.83E-21
6.13E-21 7.70E-21 5.26E-21 8.37E-21 5.75E-21 8.48E-21
0.5000 0.0000 0.4000 1 9.92840E-21 kpt; spin; max resid(k); each
band:
6.48E-21 5.18E-21 7.19E-21 1.88E-21 2.35E-21 5.34E-21 1.57E-21 9.63E-21
9.93E-21 6.22E-21 4.84E-21 7.91E-21 7.70E-21 8.00E-21 7.21E-21 7.02E-21
4.20E-21 8.89E-21 4.07E-21 7.05E-21 9.81E-21 7.52E-21
-0.2500 0.0000 0.4000 1 9.99933E-21 kpt; spin; max resid(k); each
band:
3.07E-21 1.00E-20 6.48E-21 4.42E-21 3.09E-21 8.81E-21 2.49E-21 9.19E-21
7.04E-21 5.72E-21 7.85E-21 5.66E-21 4.79E-21 6.27E-21 7.81E-21 6.83E-21
6.13E-21 7.70E-21 5.26E-21 8.37E-21 5.75E-21 8.48E-21
0.0000 0.2500 0.4000 1 9.39026E-21 kpt; spin; max resid(k); each
band:
3.16E-21 2.90E-21 7.33E-21 4.93E-21 3.59E-21 5.23E-21 3.48E-21 6.51E-21
7.67E-21 1.25E-21 7.51E-21 5.10E-21 4.94E-21 6.59E-21 8.68E-21 7.59E-21
7.23E-21 8.43E-21 5.78E-21 9.39E-21 6.06E-21 8.65E-21
0.2500 0.2500 0.4000 1 9.72451E-21 kpt; spin; max resid(k); each
band:
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21 4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21 9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
0.5000 0.2500 0.4000 1 9.93435E-21 kpt; spin; max resid(k); each
band:
7.03E-21 7.74E-21 5.46E-21 2.07E-21 1.12E-21 2.92E-21 5.73E-21 5.26E-21
8.68E-21 5.46E-21 9.35E-21 7.73E-21 9.93E-21 3.57E-21 5.24E-21 7.67E-21
7.78E-21 6.44E-21 6.91E-21 7.09E-21 6.92E-21 8.12E-21
-0.2500 0.2500 0.4000 1 9.72452E-21 kpt; spin; max resid(k); each
band:
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21 4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21 9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
0.0000 0.5000 0.4000 1 9.23234E-21 kpt; spin; max resid(k); each
band:
6.60E-21 5.46E-21 8.06E-21 2.58E-21 3.56E-21 7.38E-21 1.91E-21 7.45E-21
4.55E-21 4.47E-21 4.60E-21 4.13E-21 7.79E-21 9.23E-21 7.72E-21 7.99E-21
5.90E-21 7.88E-21 4.27E-21 7.04E-21 8.91E-21 8.12E-21
0.2500 0.5000 0.4000 1 9.07511E-21 kpt; spin; max resid(k); each
band:
7.13E-21 8.03E-21 6.16E-21 2.60E-21 2.56E-21 4.76E-21 6.82E-21 4.99E-21
7.31E-21 3.04E-21 6.84E-21 3.18E-21 6.51E-21 4.05E-21 5.59E-21 8.37E-21
9.08E-21 7.43E-21 7.36E-21 7.75E-21 8.07E-21 8.69E-21
0.5000 0.5000 0.4000 1 9.89988E-21 kpt; spin; max resid(k); each
band:
6.14E-21 7.53E-21 4.21E-21 4.26E-21 7.60E-21 7.43E-21 9.10E-21 9.90E-21
5.68E-21 6.37E-21 3.82E-21 4.88E-21 7.18E-21 4.60E-21 2.87E-21 8.35E-21
4.78E-21 8.10E-21 7.11E-21 7.83E-21 8.03E-21 4.06E-21
-0.2500 0.5000 0.4000 1 9.07510E-21 kpt; spin; max resid(k); each
band:
7.13E-21 8.03E-21 6.16E-21 2.60E-21 2.56E-21 4.76E-21 6.82E-21 4.99E-21
7.31E-21 3.04E-21 6.84E-21 3.18E-21 6.51E-21 4.05E-21 5.59E-21 8.37E-21
9.08E-21 7.43E-21 7.36E-21 7.75E-21 8.07E-21 8.69E-21
0.0000 -0.2500 0.4000 1 9.39026E-21 kpt; spin; max resid(k); each
band:
3.16E-21 2.90E-21 7.33E-21 4.93E-21 3.59E-21 5.23E-21 3.48E-21 6.51E-21
7.67E-21 1.25E-21 7.51E-21 5.10E-21 4.94E-21 6.59E-21 8.68E-21 7.59E-21
7.23E-21 8.43E-21 5.78E-21 9.39E-21 6.06E-21 8.65E-21
0.2500 -0.2500 0.4000 1 9.72449E-21 kpt; spin; max resid(k); each
band:
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21 4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21 9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
0.5000 -0.2500 0.4000 1 9.93431E-21 kpt; spin; max resid(k); each
band:
7.03E-21 7.73E-21 5.46E-21 2.07E-21 1.12E-21 2.92E-21 5.73E-21 5.26E-21
8.68E-21 5.46E-21 9.35E-21 7.73E-21 9.93E-21 3.57E-21 5.24E-21 7.67E-21
7.78E-21 6.44E-21 6.91E-21 7.09E-21 6.92E-21 8.12E-21
-0.2500 -0.2500 0.4000 1 9.72449E-21 kpt; spin; max resid(k); each
band:
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21 4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21 9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
0.0000 0.0000 0.5000 1 9.09581E-21 kpt; spin; max resid(k); each
band:
3.60E-21 5.12E-21 5.01E-21 5.45E-21 7.43E-21 9.10E-21 4.54E-21 5.81E-21
5.81E-21 2.37E-21 5.64E-21 6.80E-21 5.65E-21 6.75E-21 4.16E-21 4.17E-21
4.84E-21 7.76E-21 6.73E-21 6.74E-21 4.97E-21 8.75E-21
0.2500 0.0000 0.5000 1 8.99561E-21 kpt; spin; max resid(k); each
band:
3.95E-21 2.82E-21 5.19E-21 7.60E-21 8.44E-21 8.16E-21 5.30E-21 5.67E-21
9.00E-21 6.53E-21 4.71E-21 7.91E-21 6.56E-21 3.15E-21 5.15E-21 2.93E-21
4.31E-21 4.00E-21 7.70E-21 8.49E-21 4.67E-21 6.10E-21
0.5000 0.0000 0.5000 1 8.28757E-21 kpt; spin; max resid(k); each
band:
3.85E-21 5.34E-21 3.98E-21 7.83E-21 8.28E-21 7.07E-21 6.04E-21 5.51E-21
7.95E-21 1.29E-21 6.71E-21 6.70E-21 6.14E-21 2.69E-21 5.20E-21 8.29E-21
6.84E-21 3.98E-21 7.27E-21 3.29E-21 4.89E-21 2.77E-21
0.0000 0.2500 0.5000 1 9.15945E-21 kpt; spin; max resid(k); each
band:
4.01E-21 3.09E-21 4.79E-21 4.26E-21 9.16E-21 4.15E-21 6.15E-21 4.96E-21
5.99E-21 1.78E-21 4.96E-21 7.80E-21 6.70E-21 3.69E-21 6.92E-21 3.25E-21
4.77E-21 4.26E-21 7.59E-21 8.11E-21 5.44E-21 6.51E-21
0.2500 0.2500 0.5000 1 9.64502E-21 kpt; spin; max resid(k); each
band:
3.93E-21 2.83E-21 5.74E-21 5.21E-21 2.34E-21 7.18E-21 5.27E-21 6.81E-21
6.31E-21 6.64E-21 6.60E-21 7.34E-21 8.99E-21 2.91E-21 4.32E-21 5.06E-21
3.79E-21 3.85E-21 4.64E-21 5.68E-21 7.57E-21 9.65E-21
0.5000 0.2500 0.5000 1 9.08570E-21 kpt; spin; max resid(k); each
band:
3.89E-21 3.92E-21 4.40E-21 7.70E-21 7.12E-21 6.49E-21 5.60E-21 6.68E-21
5.64E-21 6.69E-21 3.52E-21 6.92E-21 5.11E-21 5.19E-21 2.48E-21 6.56E-21
6.53E-21 3.00E-21 4.93E-21 6.82E-21 7.95E-21 9.09E-21
-0.2500 0.2500 0.5000 1 9.64502E-21 kpt; spin; max resid(k); each
band:
3.93E-21 2.83E-21 5.74E-21 5.21E-21 2.34E-21 7.18E-21 5.27E-21 6.81E-21
6.31E-21 6.64E-21 6.60E-21 7.34E-21 8.99E-21 2.91E-21 4.32E-21 5.06E-21
3.79E-21 3.85E-21 4.64E-21 5.68E-21 7.57E-21 9.65E-21
0.0000 0.5000 0.5000 1 8.82699E-21 kpt; spin; max resid(k); each
band:
3.89E-21 5.60E-21 3.82E-21 4.70E-21 5.10E-21 8.83E-21 6.38E-21 4.86E-21
2.20E-21 7.88E-21 6.53E-21 5.39E-21 6.34E-21 3.53E-21 4.75E-21 8.56E-21
7.71E-21 3.70E-21 6.96E-21 4.94E-21 5.43E-21 2.74E-21
0.2500 0.5000 0.5000 1 9.69752E-21 kpt; spin; max resid(k); each
band:
3.95E-21 4.20E-21 4.19E-21 3.89E-21 9.70E-21 7.36E-21 6.75E-21 2.42E-21
5.63E-21 4.02E-21 9.67E-21 3.69E-21 5.29E-21 5.40E-21 3.14E-21 7.53E-21
6.07E-21 4.37E-21 5.25E-21 7.91E-21 8.58E-21 8.54E-21
0.5000 0.5000 0.5000 1 9.27289E-21 kpt; spin; max resid(k); each
band:
6.26E-21 3.04E-21 4.75E-21 7.58E-21 4.96E-21 4.96E-21 5.65E-21 5.64E-21
4.80E-21 5.34E-21 3.52E-21 3.52E-21 7.70E-21 2.50E-21 2.50E-21 8.34E-21
5.00E-21 7.56E-21 5.93E-21 9.27E-21 9.01E-21 8.36E-21
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.000951711395
0.500000000000 0.500000000000 0.539136383626
0.500000000000 0.500000000000 0.101437479210
0.000000000000 0.500000000000 0.619688924271
0.500000000000 0.000000000000 0.619688924271
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00393107526254
2 1.95070013122272 1.95070013122272 2.22692058976221
3 1.95070013122272 1.95070013122272 0.41899084885990
4 0.00000000000000 1.95070013122272 2.55964551200354
5 1.95070013122272 0.00000000000000 2.55964551200354
length scales= 7.372578000000 7.372578000000 7.805576000000 bohr
= 3.901400262445 3.901400262445 4.130532936367 angstroms
Eigenvalues (hartree) for nkpt= 84 k points:
kpt# 1, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.96911 -1.14107 -1.13914 -1.13914 -0.60006 -0.56211 -0.55028
-0.51186
-0.51186 -0.50988 -0.50566 -0.49953 -0.16698 -0.09121 -0.09121
-0.07473
-0.02241 -0.02241 -0.01394 -0.00271 0.00353 0.00353
kpt# 2, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.0000 (reduced
coord)
-1.96908 -1.14104 -1.14043 -1.13909 -0.59013 -0.56036 -0.54868
-0.51295
-0.51176 -0.51080 -0.50542 -0.49916 -0.19425 -0.09158 -0.08289
-0.07974
-0.02230 -0.02219 -0.01937 -0.01664 -0.00539 0.01379
kpt# 3, nband= 22, wtk= 0.00625, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-1.96904 -1.14176 -1.14095 -1.13904 -0.57903 -0.55763 -0.54864
-0.51387
-0.51171 -0.51166 -0.50230 -0.50216 -0.21137 -0.11372 -0.06889
-0.06623
-0.05218 -0.04670 -0.02234 -0.01671 -0.00205 0.05805
kpt# 4, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.0000 (reduced
coord)
-1.96908 -1.14104 -1.14043 -1.13909 -0.59013 -0.56036 -0.54868
-0.51295
-0.51176 -0.51080 -0.50542 -0.49916 -0.19425 -0.09158 -0.08289
-0.07974
-0.02230 -0.02219 -0.01937 -0.01664 -0.00539 0.01379
kpt# 5, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-1.96904 -1.14100 -1.14039 -1.14036 -0.58072 -0.55868 -0.55042
-0.51292
-0.51189 -0.50947 -0.50255 -0.49865 -0.21083 -0.09471 -0.08707
-0.07222
-0.05828 -0.04888 -0.01841 -0.00457 0.00659 0.02822
kpt# 6, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.0000 (reduced
coord)
-1.96901 -1.14170 -1.14091 -1.14032 -0.57049 -0.55639 -0.55330
-0.51271
-0.51096 -0.50615 -0.50102 -0.49978 -0.22473 -0.11255 -0.08574
-0.07939
-0.05403 -0.04745 -0.04289 -0.00166 0.01074 0.02963
kpt# 7, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.0000 (reduced
coord)
-1.96904 -1.14100 -1.14039 -1.14036 -0.58072 -0.55868 -0.55042
-0.51292
-0.51189 -0.50947 -0.50255 -0.49865 -0.21083 -0.09471 -0.08707
-0.07222
-0.05828 -0.04888 -0.01841 -0.00457 0.00659 0.02822
kpt# 8, nband= 22, wtk= 0.00625, kpt= 0.0000 0.5000 0.0000 (reduced
coord)
-1.96904 -1.14176 -1.14095 -1.13904 -0.57903 -0.55763 -0.54864
-0.51387
-0.51171 -0.51166 -0.50230 -0.50216 -0.21137 -0.11372 -0.06889
-0.06623
-0.05218 -0.04670 -0.02234 -0.01671 -0.00205 0.05805
kpt# 9, nband= 22, wtk= 0.01250, kpt= 0.2500 0.5000 0.0000 (reduced
coord)
-1.96901 -1.14170 -1.14091 -1.14032 -0.57049 -0.55639 -0.55330
-0.51271
-0.51096 -0.50615 -0.50102 -0.49978 -0.22473 -0.11255 -0.08574
-0.07939
-0.05403 -0.04745 -0.04289 -0.00166 0.01074 0.02963
kpt# 10, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-1.96897 -1.14163 -1.14163 -1.14082 -0.56320 -0.55548 -0.55548
-0.51191
-0.50843 -0.50080 -0.50080 -0.49766 -0.23830 -0.11900 -0.10058
-0.06800
-0.06800 -0.04605 -0.04605 -0.01589 -0.00682 0.03455
kpt# 11, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.1000 (reduced
coord)
-1.96911 -1.14121 -1.13914 -1.13914 -0.59884 -0.56176 -0.54989
-0.51196
-0.51196 -0.50987 -0.50560 -0.49997 -0.17342 -0.09102 -0.09102
-0.06927
-0.02395 -0.02395 -0.01456 -0.00679 0.00454 0.00454
kpt# 12, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.1000 (reduced
coord)
-1.96907 -1.14117 -1.14043 -1.13909 -0.58915 -0.56016 -0.54822
-0.51281
-0.51186 -0.51080 -0.50538 -0.49922 -0.19719 -0.09385 -0.08248
-0.07754
-0.02792 -0.02655 -0.01550 -0.01537 -0.00978 0.01729
kpt# 13, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.1000 (reduced
coord)
-1.96904 -1.14175 -1.14108 -1.13904 -0.57867 -0.55721 -0.54806
-0.51365
-0.51177 -0.51172 -0.50239 -0.50158 -0.21302 -0.11387 -0.06834
-0.06763
-0.05781 -0.04853 -0.01662 -0.01596 -0.00858 0.05460
kpt# 14, nband= 22, wtk= 0.01250, kpt= -0.2500 0.0000 0.1000 (reduced
coord)
-1.96907 -1.14117 -1.14043 -1.13909 -0.58915 -0.56016 -0.54822
-0.51281
-0.51186 -0.51080 -0.50538 -0.49922 -0.19719 -0.09385 -0.08248
-0.07754
-0.02792 -0.02655 -0.01550 -0.01537 -0.00978 0.01729
kpt# 15, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.1000 (reduced
coord)
-1.96907 -1.14117 -1.14043 -1.13909 -0.58915 -0.56016 -0.54822
-0.51281
-0.51186 -0.51080 -0.50538 -0.49922 -0.19719 -0.09385 -0.08248
-0.07754
-0.02792 -0.02655 -0.01550 -0.01537 -0.00978 0.01729
kpt# 16, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.1000 (reduced
coord)
-1.96904 -1.14113 -1.14038 -1.14036 -0.57986 -0.55876 -0.55003
-0.51272
-0.51192 -0.50931 -0.50238 -0.49845 -0.21114 -0.09751 -0.09187
-0.07881
-0.05218 -0.04974 -0.01282 -0.00911 0.00699 0.02569
kpt# 17, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.1000 (reduced
coord)
-1.96900 -1.14169 -1.14104 -1.14032 -0.57000 -0.55644 -0.55300
-0.51248
-0.51092 -0.50582 -0.50080 -0.49921 -0.22375 -0.11275 -0.09304
-0.08931
-0.05939 -0.03912 -0.03496 -0.00460 0.01105 0.02407
kpt# 18, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.1000 (reduced
coord)
-1.96904 -1.14113 -1.14038 -1.14036 -0.57986 -0.55876 -0.55003
-0.51272
-0.51192 -0.50931 -0.50238 -0.49845 -0.21114 -0.09751 -0.09187
-0.07881
-0.05218 -0.04974 -0.01282 -0.00911 0.00699 0.02569
kpt# 19, nband= 22, wtk= 0.01250, kpt= 0.0000 0.5000 0.1000 (reduced
coord)
-1.96904 -1.14175 -1.14108 -1.13904 -0.57867 -0.55721 -0.54806
-0.51365
-0.51177 -0.51172 -0.50239 -0.50158 -0.21302 -0.11387 -0.06834
-0.06763
-0.05781 -0.04853 -0.01662 -0.01596 -0.00858 0.05460
kpt# 20, nband= 22, wtk= 0.01250, kpt= 0.2500 0.5000 0.1000 (reduced
coord)
-1.96900 -1.14169 -1.14104 -1.14032 -0.57000 -0.55644 -0.55300
-0.51248
-0.51092 -0.50582 -0.50080 -0.49921 -0.22375 -0.11275 -0.09304
-0.08931
-0.05939 -0.03912 -0.03496 -0.00460 0.01105 0.02407
kpt# 21, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.1000 (reduced
coord)
-1.96897 -1.14162 -1.14162 -1.14095 -0.56198 -0.55601 -0.55601
-0.51167
-0.50841 -0.49994 -0.49994 -0.49745 -0.23600 -0.11924 -0.10054
-0.08498
-0.08498 -0.02806 -0.02806 -0.02562 -0.01628 0.03447
kpt# 22, nband= 22, wtk= 0.01250, kpt= -0.2500 0.5000 0.1000 (reduced
coord)
-1.96900 -1.14169 -1.14104 -1.14032 -0.57000 -0.55644 -0.55300
-0.51248
-0.51092 -0.50582 -0.50080 -0.49921 -0.22375 -0.11275 -0.09304
-0.08931
-0.05939 -0.03912 -0.03496 -0.00460 0.01105 0.02407
kpt# 23, nband= 22, wtk= 0.01250, kpt= 0.0000 -0.2500 0.1000 (reduced
coord)
-1.96907 -1.14117 -1.14043 -1.13909 -0.58915 -0.56016 -0.54822
-0.51281
-0.51186 -0.51080 -0.50538 -0.49922 -0.19719 -0.09385 -0.08248
-0.07754
-0.02792 -0.02655 -0.01550 -0.01537 -0.00978 0.01729
kpt# 24, nband= 22, wtk= 0.01250, kpt= 0.2500 -0.2500 0.1000 (reduced
coord)
-1.96904 -1.14113 -1.14038 -1.14036 -0.57986 -0.55876 -0.55003
-0.51272
-0.51192 -0.50931 -0.50238 -0.49845 -0.21114 -0.09751 -0.09187
-0.07881
-0.05218 -0.04974 -0.01282 -0.00911 0.00699 0.02569
kpt# 25, nband= 22, wtk= 0.01250, kpt= 0.5000 -0.2500 0.1000 (reduced
coord)
-1.96900 -1.14169 -1.14104 -1.14032 -0.57000 -0.55644 -0.55300
-0.51248
-0.51092 -0.50582 -0.50080 -0.49921 -0.22375 -0.11275 -0.09304
-0.08931
-0.05939 -0.03912 -0.03496 -0.00460 0.01105 0.02407
kpt# 26, nband= 22, wtk= 0.01250, kpt= -0.2500 -0.2500 0.1000 (reduced
coord)
-1.96904 -1.14113 -1.14038 -1.14036 -0.57986 -0.55876 -0.55003
-0.51272
-0.51192 -0.50931 -0.50238 -0.49845 -0.21114 -0.09751 -0.09187
-0.07881
-0.05218 -0.04974 -0.01282 -0.00911 0.00699 0.02569
kpt# 27, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.2000 (reduced
coord)
-1.96910 -1.14156 -1.13913 -1.13913 -0.59560 -0.56080 -0.54889
-0.51221
-0.51221 -0.50985 -0.50544 -0.50113 -0.18697 -0.09061 -0.09061
-0.06547
-0.02713 -0.02713 -0.01605 -0.00710 0.00655 0.00655
kpt# 28, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.2000 (reduced
coord)
-1.96907 -1.14151 -1.14042 -1.13908 -0.58664 -0.55960 -0.54695
-0.51239
-0.51213 -0.51080 -0.50540 -0.49931 -0.20440 -0.09834 -0.08159
-0.07482
-0.03781 -0.03133 -0.02814 -0.01170 -0.00386 0.02360
kpt# 29, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.2000 (reduced
coord)
-1.96903 -1.14174 -1.14142 -1.13903 -0.57797 -0.55610 -0.54621
-0.51305
-0.51205 -0.51173 -0.50305 -0.49976 -0.21724 -0.11456 -0.07154
-0.07153
-0.06427 -0.05284 -0.02322 -0.01441 -0.00398 0.04572
kpt# 30, nband= 22, wtk= 0.01250, kpt= -0.2500 0.0000 0.2000 (reduced
coord)
-1.96907 -1.14151 -1.14042 -1.13908 -0.58664 -0.55960 -0.54695
-0.51239
-0.51213 -0.51080 -0.50540 -0.49931 -0.20440 -0.09834 -0.08159
-0.07482
-0.03781 -0.03133 -0.02814 -0.01170 -0.00386 0.02360
kpt# 31, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.2000 (reduced
coord)
-1.96907 -1.14151 -1.14042 -1.13908 -0.58664 -0.55960 -0.54695
-0.51239
-0.51213 -0.51080 -0.50540 -0.49931 -0.20440 -0.09834 -0.08159
-0.07482
-0.03781 -0.03133 -0.02814 -0.01170 -0.00386 0.02360
kpt# 32, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.2000 (reduced
coord)
-1.96903 -1.14146 -1.14037 -1.14036 -0.57769 -0.55895 -0.54884
-0.51218
-0.51198 -0.50885 -0.50198 -0.49795 -0.21229 -0.10460 -0.10223
-0.08295
-0.05663 -0.05145 -0.01029 -0.00331 0.00851 0.02003
kpt# 33, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.2000 (reduced
coord)
-1.96900 -1.14167 -1.14137 -1.14031 -0.56910 -0.55660 -0.55172
-0.51192
-0.51076 -0.50504 -0.50022 -0.49765 -0.22119 -0.11372 -0.11063
-0.09927
-0.06944 -0.04310 -0.02024 -0.00096 0.01001 0.01405
kpt# 34, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.2000 (reduced
coord)
-1.96903 -1.14146 -1.14037 -1.14036 -0.57769 -0.55895 -0.54884
-0.51218
-0.51198 -0.50885 -0.50198 -0.49795 -0.21229 -0.10460 -0.10223
-0.08295
-0.05663 -0.05145 -0.01029 -0.00331 0.00851 0.02003
kpt# 35, nband= 22, wtk= 0.01250, kpt= 0.0000 0.5000 0.2000 (reduced
coord)
-1.96903 -1.14174 -1.14142 -1.13903 -0.57797 -0.55610 -0.54621
-0.51305
-0.51205 -0.51173 -0.50305 -0.49976 -0.21724 -0.11456 -0.07154
-0.07153
-0.06427 -0.05284 -0.02322 -0.01441 -0.00398 0.04572
kpt# 36, nband= 22, wtk= 0.01250, kpt= 0.2500 0.5000 0.2000 (reduced
coord)
-1.96900 -1.14167 -1.14137 -1.14031 -0.56910 -0.55660 -0.55172
-0.51192
-0.51076 -0.50504 -0.50022 -0.49765 -0.22119 -0.11372 -0.11063
-0.09927
-0.06944 -0.04310 -0.02024 -0.00096 0.01001 0.01405
kpt# 37, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.2000 (reduced
coord)
-1.96896 -1.14161 -1.14161 -1.14129 -0.55875 -0.55732 -0.55732
-0.51102
-0.50838 -0.49774 -0.49774 -0.49684 -0.22938 -0.12004 -0.10638
-0.10638
-0.10042 -0.04744 -0.03944 -0.00427 -0.00427 0.03428
kpt# 38, nband= 22, wtk= 0.01250, kpt= -0.2500 0.5000 0.2000 (reduced
coord)
-1.96900 -1.14167 -1.14137 -1.14031 -0.56910 -0.55660 -0.55172
-0.51192
-0.51076 -0.50504 -0.50022 -0.49765 -0.22119 -0.11372 -0.11063
-0.09927
-0.06944 -0.04310 -0.02024 -0.00096 0.01001 0.01405
kpt# 39, nband= 22, wtk= 0.01250, kpt= 0.0000 -0.2500 0.2000 (reduced
coord)
-1.96907 -1.14151 -1.14042 -1.13908 -0.58664 -0.55960 -0.54695
-0.51239
-0.51213 -0.51080 -0.50540 -0.49931 -0.20440 -0.09834 -0.08159
-0.07482
-0.03781 -0.03133 -0.02814 -0.01170 -0.00386 0.02360
kpt# 40, nband= 22, wtk= 0.01250, kpt= 0.2500 -0.2500 0.2000 (reduced
coord)
-1.96903 -1.14146 -1.14037 -1.14036 -0.57769 -0.55895 -0.54884
-0.51218
-0.51198 -0.50885 -0.50198 -0.49795 -0.21229 -0.10460 -0.10223
-0.08295
-0.05663 -0.05145 -0.01029 -0.00331 0.00851 0.02003
kpt# 41, nband= 22, wtk= 0.01250, kpt= 0.5000 -0.2500 0.2000 (reduced
coord)
-1.96900 -1.14167 -1.14137 -1.14031 -0.56910 -0.55660 -0.55172
-0.51192
-0.51076 -0.50504 -0.50022 -0.49765 -0.22119 -0.11372 -0.11063
-0.09927
-0.06944 -0.04310 -0.02024 -0.00096 0.01001 0.01405
kpt# 42, nband= 22, wtk= 0.01250, kpt= -0.2500 -0.2500 0.2000 (reduced
coord)
-1.96903 -1.14146 -1.14037 -1.14036 -0.57769 -0.55895 -0.54884
-0.51218
-0.51198 -0.50885 -0.50198 -0.49795 -0.21229 -0.10460 -0.10223
-0.08295
-0.05663 -0.05145 -0.01029 -0.00331 0.00851 0.02003
kpt# 43, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.3000 (reduced
coord)
-1.96909 -1.14199 -1.13911 -1.13911 -0.59142 -0.55956 -0.54771
-0.51252
-0.51252 -0.50983 -0.50527 -0.50261 -0.20002 -0.09036 -0.09036
-0.07560
-0.02986 -0.02986 -0.01784 0.00838 0.00838 0.00968
kpt# 44, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.3000 (reduced
coord)
-1.96906 -1.14193 -1.14041 -1.13906 -0.58362 -0.55881 -0.54522
-0.51246
-0.51178 -0.51079 -0.50566 -0.49933 -0.21252 -0.10424 -0.08093
-0.07536
-0.04828 -0.03663 -0.03437 -0.00916 0.00270 0.02963
kpt# 45, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.3000 (reduced
coord)
-1.96902 -1.14185 -1.14171 -1.13901 -0.57749 -0.55468 -0.54327
-0.51240
-0.51226 -0.51174 -0.50397 -0.49763 -0.22228 -0.11662 -0.08625
-0.07297
-0.05995 -0.05753 -0.03799 -0.01300 0.00886 0.03520
kpt# 46, nband= 22, wtk= 0.01250, kpt= -0.2500 0.0000 0.3000 (reduced
coord)
-1.96906 -1.14193 -1.14041 -1.13906 -0.58362 -0.55881 -0.54522
-0.51246
-0.51178 -0.51079 -0.50566 -0.49933 -0.21252 -0.10424 -0.08093
-0.07536
-0.04828 -0.03663 -0.03437 -0.00916 0.00270 0.02963
kpt# 47, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.3000 (reduced
coord)
-1.96906 -1.14193 -1.14041 -1.13906 -0.58362 -0.55881 -0.54522
-0.51246
-0.51178 -0.51079 -0.50566 -0.49933 -0.21252 -0.10424 -0.08093
-0.07536
-0.04828 -0.03663 -0.03437 -0.00916 0.00270 0.02963
kpt# 48, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.3000 (reduced
coord)
-1.96902 -1.14187 -1.14035 -1.14035 -0.57524 -0.55919 -0.54703
-0.51202
-0.51152 -0.50811 -0.50162 -0.49737 -0.21439 -0.11271 -0.10903
-0.08834
-0.06395 -0.05909 -0.00534 0.00268 0.01177 0.01390
kpt# 49, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.3000 (reduced
coord)
-1.96899 -1.14179 -1.14165 -1.14030 -0.56871 -0.55680 -0.54924
-0.51141
-0.51032 -0.50413 -0.49953 -0.49567 -0.21816 -0.12312 -0.11751
-0.10882
-0.07924 -0.05492 -0.01994 0.00548 0.00713 0.01803
kpt# 50, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.3000 (reduced
coord)
-1.96902 -1.14187 -1.14035 -1.14035 -0.57524 -0.55919 -0.54703
-0.51202
-0.51152 -0.50811 -0.50162 -0.49737 -0.21439 -0.11271 -0.10903
-0.08834
-0.06395 -0.05909 -0.00534 0.00268 0.01177 0.01390
kpt# 51, nband= 22, wtk= 0.01250, kpt= 0.0000 0.5000 0.3000 (reduced
coord)
-1.96902 -1.14185 -1.14171 -1.13901 -0.57749 -0.55468 -0.54327
-0.51240
-0.51226 -0.51174 -0.50397 -0.49763 -0.22228 -0.11662 -0.08625
-0.07297
-0.05995 -0.05753 -0.03799 -0.01300 0.00886 0.03520
kpt# 52, nband= 22, wtk= 0.01250, kpt= 0.2500 0.5000 0.3000 (reduced
coord)
-1.96899 -1.14179 -1.14165 -1.14030 -0.56871 -0.55680 -0.54924
-0.51141
-0.51032 -0.50413 -0.49953 -0.49567 -0.21816 -0.12312 -0.11751
-0.10882
-0.07924 -0.05492 -0.01994 0.00548 0.00713 0.01803
kpt# 53, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.3000 (reduced
coord)
-1.96895 -1.14171 -1.14159 -1.14159 -0.55884 -0.55884 -0.55473
-0.51022
-0.50835 -0.49599 -0.49511 -0.49511 -0.21947 -0.12339 -0.12339
-0.12166
-0.10029 -0.06957 -0.06672 0.01490 0.01490 0.03400
kpt# 54, nband= 22, wtk= 0.01250, kpt= -0.2500 0.5000 0.3000 (reduced
coord)
-1.96899 -1.14179 -1.14165 -1.14030 -0.56871 -0.55680 -0.54924
-0.51141
-0.51032 -0.50413 -0.49953 -0.49567 -0.21816 -0.12312 -0.11751
-0.10882
-0.07924 -0.05492 -0.01994 0.00548 0.00713 0.01803
kpt# 55, nband= 22, wtk= 0.01250, kpt= 0.0000 -0.2500 0.3000 (reduced
coord)
-1.96906 -1.14193 -1.14041 -1.13906 -0.58362 -0.55881 -0.54522
-0.51246
-0.51178 -0.51079 -0.50566 -0.49933 -0.21252 -0.10424 -0.08093
-0.07536
-0.04828 -0.03663 -0.03437 -0.00916 0.00270 0.02963
kpt# 56, nband= 22, wtk= 0.01250, kpt= 0.2500 -0.2500 0.3000 (reduced
coord)
-1.96902 -1.14187 -1.14035 -1.14035 -0.57524 -0.55919 -0.54703
-0.51202
-0.51152 -0.50811 -0.50162 -0.49737 -0.21439 -0.11271 -0.10903
-0.08834
-0.06395 -0.05909 -0.00534 0.00268 0.01177 0.01390
kpt# 57, nband= 22, wtk= 0.01250, kpt= 0.5000 -0.2500 0.3000 (reduced
coord)
-1.96899 -1.14179 -1.14165 -1.14030 -0.56871 -0.55680 -0.54924
-0.51141
-0.51032 -0.50413 -0.49953 -0.49567 -0.21816 -0.12312 -0.11751
-0.10882
-0.07924 -0.05492 -0.01994 0.00548 0.00713 0.01803
kpt# 58, nband= 22, wtk= 0.01250, kpt= -0.2500 -0.2500 0.3000 (reduced
coord)
-1.96902 -1.14187 -1.14035 -1.14035 -0.57524 -0.55919 -0.54703
-0.51202
-0.51152 -0.50811 -0.50162 -0.49737 -0.21439 -0.11271 -0.10903
-0.08834
-0.06395 -0.05909 -0.00534 0.00268 0.01177 0.01390
kpt# 59, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.4000 (reduced
coord)
-1.96908 -1.14234 -1.13910 -1.13910 -0.58789 -0.55851 -0.54683
-0.51276
-0.51276 -0.50981 -0.50514 -0.50387 -0.20882 -0.09039 -0.09039
-0.08763
-0.03134 -0.03134 -0.01929 0.00951 0.00951 0.03175
kpt# 60, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.4000 (reduced
coord)
-1.96905 -1.14227 -1.14039 -1.13905 -0.58130 -0.55804 -0.54368
-0.51272
-0.51120 -0.51079 -0.50605 -0.49930 -0.21855 -0.11052 -0.08078
-0.07851
-0.05337 -0.03976 -0.03555 -0.00775 0.00654 0.03414
kpt# 61, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.4000 (reduced
coord)
-1.96901 -1.14219 -1.14169 -1.13900 -0.57735 -0.55350 -0.54040
-0.51268
-0.51175 -0.51152 -0.50482 -0.49601 -0.22621 -0.12042 -0.09530
-0.07280
-0.06094 -0.05628 -0.04817 -0.01211 0.01619 0.02859
kpt# 62, nband= 22, wtk= 0.01250, kpt= -0.2500 0.0000 0.4000 (reduced
coord)
-1.96905 -1.14227 -1.14039 -1.13905 -0.58130 -0.55804 -0.54368
-0.51272
-0.51120 -0.51079 -0.50605 -0.49930 -0.21855 -0.11052 -0.08078
-0.07851
-0.05337 -0.03976 -0.03555 -0.00775 0.00654 0.03414
kpt# 63, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.4000 (reduced
coord)
-1.96905 -1.14227 -1.14039 -1.13905 -0.58130 -0.55804 -0.54368
-0.51272
-0.51120 -0.51079 -0.50605 -0.49930 -0.21855 -0.11052 -0.08078
-0.07851
-0.05337 -0.03976 -0.03555 -0.00775 0.00654 0.03414
kpt# 64, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.4000 (reduced
coord)
-1.96901 -1.14221 -1.14034 -1.14034 -0.57349 -0.55939 -0.54525
-0.51201
-0.51104 -0.50726 -0.50150 -0.49693 -0.21661 -0.11870 -0.11163
-0.09591
-0.07124 -0.06012 -0.00404 0.00485 0.00961 0.01514
kpt# 65, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.4000 (reduced
coord)
-1.96898 -1.14213 -1.14163 -1.14028 -0.56882 -0.55697 -0.54669
-0.51119
-0.50974 -0.50336 -0.49898 -0.49409 -0.21595 -0.12946 -0.12442
-0.11276
-0.08869 -0.05981 -0.03206 0.00884 0.00925 0.02591
kpt# 66, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.4000 (reduced
coord)
-1.96901 -1.14221 -1.14034 -1.14034 -0.57349 -0.55939 -0.54525
-0.51201
-0.51104 -0.50726 -0.50150 -0.49693 -0.21661 -0.11870 -0.11163
-0.09591
-0.07124 -0.06012 -0.00404 0.00485 0.00961 0.01514
kpt# 67, nband= 22, wtk= 0.01250, kpt= 0.0000 0.5000 0.4000 (reduced
coord)
-1.96901 -1.14219 -1.14169 -1.13900 -0.57735 -0.55350 -0.54040
-0.51268
-0.51175 -0.51152 -0.50482 -0.49601 -0.22621 -0.12042 -0.09530
-0.07280
-0.06094 -0.05628 -0.04817 -0.01211 0.01619 0.02859
kpt# 68, nband= 22, wtk= 0.01250, kpt= 0.2500 0.5000 0.4000 (reduced
coord)
-1.96898 -1.14213 -1.14163 -1.14028 -0.56882 -0.55697 -0.54669
-0.51119
-0.50974 -0.50336 -0.49898 -0.49409 -0.21595 -0.12946 -0.12442
-0.11276
-0.08869 -0.05981 -0.03206 0.00884 0.00925 0.02591
kpt# 69, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.4000 (reduced
coord)
-1.96894 -1.14205 -1.14158 -1.14158 -0.56000 -0.56000 -0.55145
-0.50957
-0.50832 -0.49518 -0.49304 -0.49304 -0.20908 -0.13421 -0.13421
-0.12397
-0.10020 -0.08944 -0.08435 0.02666 0.02666 0.03377
kpt# 70, nband= 22, wtk= 0.01250, kpt= -0.2500 0.5000 0.4000 (reduced
coord)
-1.96898 -1.14213 -1.14163 -1.14028 -0.56882 -0.55697 -0.54669
-0.51119
-0.50974 -0.50336 -0.49898 -0.49409 -0.21595 -0.12946 -0.12442
-0.11276
-0.08869 -0.05981 -0.03206 0.00884 0.00925 0.02591
kpt# 71, nband= 22, wtk= 0.01250, kpt= 0.0000 -0.2500 0.4000 (reduced
coord)
-1.96905 -1.14227 -1.14039 -1.13905 -0.58130 -0.55804 -0.54368
-0.51272
-0.51120 -0.51079 -0.50605 -0.49930 -0.21855 -0.11052 -0.08078
-0.07851
-0.05337 -0.03976 -0.03555 -0.00775 0.00654 0.03414
kpt# 72, nband= 22, wtk= 0.01250, kpt= 0.2500 -0.2500 0.4000 (reduced
coord)
-1.96901 -1.14221 -1.14034 -1.14034 -0.57349 -0.55939 -0.54525
-0.51201
-0.51104 -0.50726 -0.50150 -0.49693 -0.21661 -0.11870 -0.11163
-0.09591
-0.07124 -0.06012 -0.00404 0.00485 0.00961 0.01514
kpt# 73, nband= 22, wtk= 0.01250, kpt= 0.5000 -0.2500 0.4000 (reduced
coord)
-1.96898 -1.14213 -1.14163 -1.14028 -0.56882 -0.55697 -0.54669
-0.51119
-0.50974 -0.50336 -0.49898 -0.49409 -0.21595 -0.12946 -0.12442
-0.11276
-0.08869 -0.05981 -0.03206 0.00884 0.00925 0.02591
kpt# 74, nband= 22, wtk= 0.01250, kpt= -0.2500 -0.2500 0.4000 (reduced
coord)
-1.96901 -1.14221 -1.14034 -1.14034 -0.57349 -0.55939 -0.54525
-0.51201
-0.51104 -0.50726 -0.50150 -0.49693 -0.21661 -0.11870 -0.11163
-0.09591
-0.07124 -0.06012 -0.00404 0.00485 0.00961 0.01514
kpt# 75, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.5000 (reduced
coord)
-1.96908 -1.14248 -1.13909 -1.13909 -0.58649 -0.55809 -0.54652
-0.51286
-0.51286 -0.50980 -0.50510 -0.50436 -0.21188 -0.09244 -0.09046
-0.09046
-0.03177 -0.03177 -0.01983 0.00989 0.00989 0.04287
kpt# 76, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.5000 (reduced
coord)
-1.96905 -1.14241 -1.14039 -1.13904 -0.58045 -0.55770 -0.54306
-0.51282
-0.51096 -0.51078 -0.50624 -0.49929 -0.22075 -0.11337 -0.08081
-0.08010
-0.05452 -0.04041 -0.03577 -0.00732 0.00764 0.03583
kpt# 77, nband= 22, wtk= 0.00625, kpt= 0.5000 0.0000 0.5000 (reduced
coord)
-1.96901 -1.14232 -1.14169 -1.13899 -0.57735 -0.55304 -0.53921
-0.51279
-0.51176 -0.51121 -0.50520 -0.49541 -0.22768 -0.12267 -0.09782
-0.07249
-0.06218 -0.05484 -0.05177 -0.01183 0.01655 0.02825
kpt# 78, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.5000 (reduced
coord)
-1.96905 -1.14241 -1.14039 -1.13904 -0.58045 -0.55770 -0.54306
-0.51282
-0.51096 -0.51078 -0.50624 -0.49929 -0.22075 -0.11337 -0.08081
-0.08010
-0.05452 -0.04041 -0.03577 -0.00732 0.00764 0.03583
kpt# 79, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.5000 (reduced
coord)
-1.96901 -1.14234 -1.14034 -1.14033 -0.57287 -0.55946 -0.54448
-0.51200
-0.51087 -0.50685 -0.50152 -0.49676 -0.21756 -0.12088 -0.11234
-0.09924
-0.07316 -0.06039 -0.00455 0.00538 0.00822 0.01635
kpt# 80, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.5000 (reduced
coord)
-1.96898 -1.14226 -1.14163 -1.14028 -0.56894 -0.55704 -0.54563
-0.51113
-0.50949 -0.50304 -0.49877 -0.49350 -0.21519 -0.13113 -0.12748
-0.11411
-0.09218 -0.06093 -0.03750 0.00974 0.00984 0.02931
kpt# 81, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.5000 (reduced
coord)
-1.96901 -1.14234 -1.14034 -1.14033 -0.57287 -0.55946 -0.54448
-0.51200
-0.51087 -0.50685 -0.50152 -0.49676 -0.21756 -0.12088 -0.11234
-0.09924
-0.07316 -0.06039 -0.00455 0.00538 0.00822 0.01635
kpt# 82, nband= 22, wtk= 0.00625, kpt= 0.0000 0.5000 0.5000 (reduced
coord)
-1.96901 -1.14232 -1.14169 -1.13899 -0.57735 -0.55304 -0.53921
-0.51279
-0.51176 -0.51121 -0.50520 -0.49541 -0.22768 -0.12267 -0.09782
-0.07249
-0.06218 -0.05484 -0.05177 -0.01183 0.01655 0.02825
kpt# 83, nband= 22, wtk= 0.01250, kpt= 0.2500 0.5000 0.5000 (reduced
coord)
-1.96898 -1.14226 -1.14163 -1.14028 -0.56894 -0.55704 -0.54563
-0.51113
-0.50949 -0.50304 -0.49877 -0.49350 -0.21519 -0.13113 -0.12748
-0.11411
-0.09218 -0.06093 -0.03750 0.00974 0.00984 0.02931
kpt# 84, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-1.96894 -1.14218 -1.14157 -1.14157 -0.56042 -0.56042 -0.55019
-0.50932
-0.50831 -0.49483 -0.49226 -0.49226 -0.20416 -0.13792 -0.13792
-0.12528
-0.10016 -0.09878 -0.08921 0.03050 0.03050 0.03368
,Min el dens= 3.7883E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 5.5323E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5111
,Max el dens= 1.3453E+00 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6222
, next max= 1.3184E+00 el/bohr^3 at reduced coord. 0.5000 0.5250 0.6222
================================================================================
== DATASET 4
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.3725780 0.0000000 0.0000000 G(1)= 0.1356378 0.0000000
0.0000000
R(2)= 0.0000000 7.3725780 0.0000000 G(2)= 0.0000000 0.1356378
0.0000000
R(3)= 0.0000000 0.0000000 7.8055760 G(3)= 0.0000000 0.0000000
0.1281135
Unit cell volume ucvol= 4.2427135E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.03724
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file PT_FullBerryo_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 2089, make ikpt,npw= 1 4177
- newkpt: read input wf with ikpt,npw= 2 4220, make ikpt,npw= 2 4220
- newkpt: read input wf with ikpt,npw= 3 2112, make ikpt,npw= 3 4224
- newkpt: read input wf with ikpt,npw= 4 4190, make ikpt,npw= 4 4190
- newkpt: read input wf with ikpt,npw= 5 4192, make ikpt,npw= 5 4192
- newkpt: read input wf with ikpt,npw= 6 2106, make ikpt,npw= 6 4212
- newkpt: read input wf with ikpt,npw= 7 4197, make ikpt,npw= 7 4197
- newkpt: read input wf with ikpt,npw= 8 4198, make ikpt,npw= 8 4198
- newkpt: read input wf with ikpt,npw= 9 4214, make ikpt,npw= 9 4214
- newkpt: read input wf with ikpt,npw= 10 4213, make ikpt,npw= 10 4213
- newkpt: read input wf with ikpt,npw= 11 4196, make ikpt,npw= 11 4196
- newkpt: read input wf with ikpt,npw= 12 4212, make ikpt,npw= 12 4212
- newkpt: read input wf with ikpt,npw= 13 4201, make ikpt,npw= 13 4201
- newkpt: read input wf with ikpt,npw= 14 4206, make ikpt,npw= 14 4206
- newkpt: read input wf with ikpt,npw= 15 4194, make ikpt,npw= 15 4194
- newkpt: read input wf with ikpt,npw= 16 4201, make ikpt,npw= 16 4201
- newkpt: read input wf with ikpt,npw= 17 4204, make ikpt,npw= 17 4204
- newkpt: read input wf with ikpt,npw= 18 4168, make ikpt,npw= 18 4168
- newkpt: read input wf with ikpt,npw= 19 4149, make ikpt,npw= 19 4149
- newkpt: read input wf with ikpt,npw= 20 4200, make ikpt,npw= 20 4200
- newkpt: read input wf with ikpt,npw= 21 4210, make ikpt,npw= 21 4210
- newkpt: read input wf with ikpt,npw= 22 4202, make ikpt,npw= 22 4202
- newkpt: read input wf with ikpt,npw= 23 4196, make ikpt,npw= 23 4196
- newkpt: read input wf with ikpt,npw= 24 4176, make ikpt,npw= 24 4176
- newkpt: read input wf with ikpt,npw= 25 4164, make ikpt,npw= 25 4164
- newkpt: read input wf with ikpt,npw= 26 4183, make ikpt,npw= 26 4183
- newkpt: read input wf with ikpt,npw= 27 4196, make ikpt,npw= 27 4196
- newkpt: read input wf with ikpt,npw= 28 4186, make ikpt,npw= 28 4186
- newkpt: read input wf with ikpt,npw= 29 4198, make ikpt,npw= 29 4198
- newkpt: read input wf with ikpt,npw= 30 4184, make ikpt,npw= 30 4184
- newkpt: read input wf with ikpt,npw= 31 2090, make ikpt,npw= 31 4180
- newkpt: read input wf with ikpt,npw= 32 4194, make ikpt,npw= 32 4194
- newkpt: read input wf with ikpt,npw= 33 2106, make ikpt,npw= 33 4212
- newkpt: read input wf with ikpt,npw= 34 4188, make ikpt,npw= 34 4188
- newkpt: read input wf with ikpt,npw= 35 4192, make ikpt,npw= 35 4192
- newkpt: read input wf with ikpt,npw= 36 2100, make ikpt,npw= 36 4200
initberry: for direction 1, nkstr = 4, nstr = 40
initberry: for direction 2, nkstr = 4, nstr = 40
initberry: for direction 3, nkstr = 10, nstr = 16
================================================================================
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and
eigenvalues=
6.89E-21 6.08E-21 7.73E-21 7.73E-21 3.43E-21 8.46E-21 6.35E-21
4.67E-21
4.67E-21 6.43E-21 5.88E-21 7.86E-21 2.52E-21 7.64E-21 7.65E-21
8.08E-21
4.35E-21 4.77E-21 6.87E-21 6.58E-21 6.41E-21 6.11E-21
-1.9691E+00 -1.1411E+00 -1.1391E+00 -1.1391E+00 -6.0006E-01 -5.6211E-01
-5.5028E-01 -5.1186E-01 -5.1186E-01 -5.0988E-01 -5.0566E-01 -4.9953E-01
-1.6698E-01 -9.1211E-02 -9.1211E-02 -7.4730E-02 -2.2412E-02 -2.2412E-02
-1.3937E-02 -2.7050E-03 3.5343E-03 3.5343E-03
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and
eigenvalues=
6.76E-21 6.10E-21 5.01E-21 4.92E-21 1.78E-21 8.03E-21 5.85E-21
7.19E-21
4.64E-21 7.05E-21 5.94E-21 7.40E-21 2.41E-21 8.10E-21 7.98E-21
7.81E-21
9.59E-21 6.80E-21 6.90E-21 6.10E-21 5.80E-21 7.71E-21
-1.9691E+00 -1.1410E+00 -1.1404E+00 -1.1391E+00 -5.9013E-01 -5.6036E-01
-5.4868E-01 -5.1295E-01 -5.1176E-01 -5.1080E-01 -5.0542E-01 -4.9916E-01
-1.9425E-01 -9.1575E-02 -8.2888E-02 -7.9736E-02 -2.2298E-02 -2.2192E-02
-1.9371E-02 -1.6643E-02 -5.3897E-03 1.3792E-02
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and
eigenvalues=
6.67E-21 5.32E-21 6.12E-21 8.50E-21 3.14E-21 6.95E-21 6.32E-21
7.59E-21
8.11E-21 4.61E-21 6.46E-21 5.59E-21 1.55E-21 5.83E-21 4.96E-21
5.71E-21
7.51E-21 6.29E-21 3.55E-21 5.61E-21 3.55E-21 8.35E-21
-1.9690E+00 -1.1418E+00 -1.1410E+00 -1.1390E+00 -5.7903E-01 -5.5763E-01
-5.4864E-01 -5.1387E-01 -5.1171E-01 -5.1166E-01 -5.0230E-01 -5.0216E-01
-2.1137E-01 -1.1372E-01 -6.8889E-02 -6.6231E-02 -5.2185E-02 -4.6699E-02
-2.2342E-02 -1.6711E-02 -2.0527E-03 5.8052E-02
Non-SCF case, kpt 4 ( 0.25000 0.25000 0.00000), residuals and
eigenvalues=
6.84E-21 6.19E-21 3.95E-21 5.02E-21 1.63E-21 7.21E-21 4.88E-21
5.96E-21
6.60E-21 5.76E-21 6.76E-21 7.36E-21 3.40E-21 2.57E-21 5.60E-21
6.56E-21
5.90E-21 6.20E-21 7.88E-21 6.13E-21 8.38E-21 8.08E-21
-1.9690E+00 -1.1410E+00 -1.1404E+00 -1.1404E+00 -5.8072E-01 -5.5868E-01
-5.5042E-01 -5.1292E-01 -5.1189E-01 -5.0947E-01 -5.0255E-01 -4.9865E-01
-2.1083E-01 -9.4709E-02 -8.7074E-02 -7.2217E-02 -5.8284E-02 -4.8878E-02
-1.8409E-02 -4.5678E-03 6.5854E-03 2.8222E-02
Non-SCF case, kpt 5 ( 0.50000 0.25000 0.00000), residuals and
eigenvalues=
6.60E-21 5.30E-21 6.18E-21 8.03E-21 6.32E-21 7.12E-21 5.51E-21
7.84E-21
6.63E-21 7.75E-21 5.02E-21 6.90E-21 7.83E-21 8.89E-21 7.82E-21
6.45E-21
7.94E-21 3.27E-21 5.00E-21 7.50E-21 7.58E-21 6.21E-21
-1.9690E+00 -1.1417E+00 -1.1409E+00 -1.1403E+00 -5.7049E-01 -5.5639E-01
-5.5330E-01 -5.1271E-01 -5.1096E-01 -5.0615E-01 -5.0102E-01 -4.9978E-01
-2.2473E-01 -1.1255E-01 -8.5742E-02 -7.9391E-02 -5.4029E-02 -4.7452E-02
-4.2886E-02 -1.6568E-03 1.0741E-02 2.9635E-02
Non-SCF case, kpt 6 ( 0.50000 0.50000 0.00000), residuals and
eigenvalues=
6.34E-21 4.83E-21 4.41E-21 6.10E-21 5.15E-21 6.52E-21 6.52E-21
4.31E-21
5.00E-21 5.56E-21 5.56E-21 5.71E-21 4.29E-21 6.78E-21 4.84E-21
8.56E-21
8.46E-21 4.27E-21 5.92E-21 7.89E-21 8.96E-21 7.61E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1408E+00 -5.6320E-01 -5.5548E-01
-5.5548E-01 -5.1191E-01 -5.0843E-01 -5.0080E-01 -5.0080E-01 -4.9766E-01
-2.3830E-01 -1.1900E-01 -1.0058E-01 -6.8003E-02 -6.8003E-02 -4.6046E-02
-4.6046E-02 -1.5889E-02 -6.8180E-03 3.4552E-02
Non-SCF case, kpt 7 ( 0.00000 0.00000 0.10000), residuals and
eigenvalues=
4.63E-21 5.26E-21 1.62E-21 1.62E-21 3.65E-21 6.41E-21 8.69E-21
6.05E-21
6.55E-21 4.31E-21 4.50E-21 9.53E-21 8.42E-21 9.78E-21 8.19E-21
5.76E-21
8.61E-21 5.30E-21 5.97E-21 9.15E-21 3.64E-21 7.80E-21
-1.9691E+00 -1.1412E+00 -1.1391E+00 -1.1391E+00 -5.9884E-01 -5.6176E-01
-5.4989E-01 -5.1196E-01 -5.1196E-01 -5.0987E-01 -5.0560E-01 -4.9997E-01
-1.7342E-01 -9.1021E-02 -9.1021E-02 -6.9267E-02 -2.3950E-02 -2.3950E-02
-1.4561E-02 -6.7873E-03 4.5405E-03 4.5405E-03
Non-SCF case, kpt 8 ( 0.25000 0.00000 0.10000), residuals and
eigenvalues=
3.54E-21 5.68E-21 7.24E-21 8.13E-21 6.47E-21 4.97E-21 5.47E-21
7.45E-21
9.02E-21 1.73E-21 8.29E-21 2.42E-21 6.22E-21 9.52E-21 8.97E-21
9.71E-21
8.54E-21 4.90E-21 6.79E-21 7.41E-21 5.87E-21 6.46E-21
-1.9691E+00 -1.1412E+00 -1.1404E+00 -1.1391E+00 -5.8915E-01 -5.6016E-01
-5.4822E-01 -5.1281E-01 -5.1186E-01 -5.1080E-01 -5.0538E-01 -4.9922E-01
-1.9719E-01 -9.3847E-02 -8.2480E-02 -7.7537E-02 -2.7916E-02 -2.6548E-02
-1.5501E-02 -1.5370E-02 -9.7753E-03 1.7288E-02
Non-SCF case, kpt 9 ( 0.50000 0.00000 0.10000), residuals and
eigenvalues=
7.25E-21 9.12E-21 4.39E-21 6.23E-21 9.68E-21 8.85E-21 2.25E-21
6.26E-21
7.96E-21 3.33E-21 8.20E-21 7.64E-21 8.69E-21 6.88E-21 8.97E-21
3.11E-21
6.63E-21 8.82E-21 8.61E-21 6.39E-21 8.37E-21 7.38E-21
-1.9690E+00 -1.1418E+00 -1.1411E+00 -1.1390E+00 -5.7867E-01 -5.5721E-01
-5.4806E-01 -5.1365E-01 -5.1177E-01 -5.1172E-01 -5.0239E-01 -5.0158E-01
-2.1302E-01 -1.1387E-01 -6.8340E-02 -6.7634E-02 -5.7808E-02 -4.8525E-02
-1.6625E-02 -1.5963E-02 -8.5795E-03 5.4595E-02
Non-SCF case, kpt 10 ( 0.25000 0.25000 0.10000), residuals and
eigenvalues=
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21
8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21
3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
-1.9690E+00 -1.1411E+00 -1.1404E+00 -1.1404E+00 -5.7986E-01 -5.5876E-01
-5.5003E-01 -5.1272E-01 -5.1192E-01 -5.0931E-01 -5.0238E-01 -4.9845E-01
-2.1114E-01 -9.7511E-02 -9.1873E-02 -7.8809E-02 -5.2185E-02 -4.9741E-02
-1.2820E-02 -9.1128E-03 6.9860E-03 2.5689E-02
Non-SCF case, kpt 11 ( 0.50000 0.25000 0.10000), residuals and
eigenvalues=
8.69E-21 4.62E-21 8.18E-21 4.93E-21 8.55E-21 8.25E-21 9.93E-21
4.40E-21
6.91E-21 6.11E-21 8.13E-21 8.61E-21 7.17E-21 9.43E-21 8.10E-21
6.58E-21
6.93E-21 8.95E-21 6.45E-21 7.40E-21 7.15E-21 4.22E-21
-1.9690E+00 -1.1417E+00 -1.1410E+00 -1.1403E+00 -5.7000E-01 -5.5644E-01
-5.5300E-01 -5.1248E-01 -5.1092E-01 -5.0582E-01 -5.0080E-01 -4.9921E-01
-2.2375E-01 -1.1275E-01 -9.3037E-02 -8.9314E-02 -5.9392E-02 -3.9117E-02
-3.4963E-02 -4.6013E-03 1.1050E-02 2.4071E-02
Non-SCF case, kpt 12 ( 0.50000 0.50000 0.10000), residuals and
eigenvalues=
5.70E-21 6.41E-21 9.52E-21 6.13E-21 7.99E-21 4.69E-21 4.79E-21
6.37E-21
3.48E-21 7.93E-21 6.95E-21 4.44E-21 8.59E-21 4.28E-21 5.86E-21
6.94E-21
8.25E-21 8.57E-21 7.58E-21 1.91E-21 8.81E-21 4.31E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1410E+00 -5.6198E-01 -5.5601E-01
-5.5601E-01 -5.1167E-01 -5.0841E-01 -4.9994E-01 -4.9994E-01 -4.9745E-01
-2.3600E-01 -1.1924E-01 -1.0054E-01 -8.4980E-02 -8.4980E-02 -2.8057E-02
-2.8057E-02 -2.5624E-02 -1.6284E-02 3.4468E-02
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.20000), residuals and
eigenvalues=
6.69E-21 7.35E-21 4.56E-21 4.57E-21 4.56E-21 8.23E-21 4.28E-21
5.84E-21
5.84E-21 8.60E-21 6.22E-21 6.52E-21 7.48E-21 6.86E-21 7.04E-21
7.19E-21
6.29E-21 7.54E-21 5.33E-21 9.90E-21 4.99E-21 7.38E-21
-1.9691E+00 -1.1416E+00 -1.1391E+00 -1.1391E+00 -5.9560E-01 -5.6080E-01
-5.4889E-01 -5.1221E-01 -5.1221E-01 -5.0985E-01 -5.0544E-01 -5.0113E-01
-1.8697E-01 -9.0615E-02 -9.0615E-02 -6.5474E-02 -2.7133E-02 -2.7133E-02
-1.6050E-02 -7.0952E-03 6.5474E-03 6.5474E-03
Non-SCF case, kpt 14 ( 0.25000 0.00000 0.20000), residuals and
eigenvalues=
5.60E-21 7.82E-21 5.37E-21 4.87E-21 1.37E-21 2.53E-21 9.19E-21
7.31E-21
9.58E-21 5.41E-21 3.62E-21 6.29E-21 8.92E-21 6.78E-21 9.35E-21
6.99E-21
7.47E-21 7.16E-21 6.12E-21 8.71E-21 7.69E-21 6.09E-21
-1.9691E+00 -1.1415E+00 -1.1404E+00 -1.1391E+00 -5.8664E-01 -5.5960E-01
-5.4695E-01 -5.1239E-01 -5.1213E-01 -5.1080E-01 -5.0540E-01 -4.9931E-01
-2.0440E-01 -9.8344E-02 -8.1595E-02 -7.4825E-02 -3.7807E-02 -3.1332E-02
-2.8137E-02 -1.1701E-02 -3.8583E-03 2.3601E-02
Non-SCF case, kpt 15 ( 0.50000 0.00000 0.20000), residuals and
eigenvalues=
9.20E-21 3.52E-21 6.52E-21 9.82E-21 3.94E-21 3.39E-21 2.44E-21
9.21E-21
3.25E-21 3.87E-21 7.07E-21 3.49E-21 4.75E-21 9.39E-21 9.57E-21
5.92E-21
9.42E-21 8.29E-21 6.22E-21 8.10E-21 6.53E-21 9.47E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1390E+00 -5.7797E-01 -5.5610E-01
-5.4621E-01 -5.1305E-01 -5.1205E-01 -5.1173E-01 -5.0305E-01 -4.9976E-01
-2.1724E-01 -1.1456E-01 -7.1538E-02 -7.1528E-02 -6.4272E-02 -5.2840E-02
-2.3215E-02 -1.4410E-02 -3.9827E-03 4.5722E-02
Non-SCF case, kpt 16 ( 0.25000 0.25000 0.20000), residuals and
eigenvalues=
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21
4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21
6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
-1.9690E+00 -1.1415E+00 -1.1404E+00 -1.1404E+00 -5.7769E-01 -5.5895E-01
-5.4884E-01 -5.1218E-01 -5.1198E-01 -5.0885E-01 -5.0198E-01 -4.9795E-01
-2.1229E-01 -1.0460E-01 -1.0223E-01 -8.2949E-02 -5.6631E-02 -5.1455E-02
-1.0285E-02 -3.3123E-03 8.5061E-03 2.0029E-02
Non-SCF case, kpt 17 ( 0.50000 0.25000 0.20000), residuals and
eigenvalues=
5.73E-21 7.87E-21 3.00E-21 3.53E-21 7.49E-22 9.82E-21 5.86E-21
2.96E-21
6.35E-21 9.61E-21 9.67E-21 6.66E-21 6.45E-21 6.33E-21 6.89E-21
9.50E-21
9.90E-21 3.91E-21 6.06E-21 7.78E-21 9.92E-21 8.92E-21
-1.9690E+00 -1.1417E+00 -1.1414E+00 -1.1403E+00 -5.6910E-01 -5.5660E-01
-5.5172E-01 -5.1192E-01 -5.1076E-01 -5.0504E-01 -5.0022E-01 -4.9765E-01
-2.2119E-01 -1.1372E-01 -1.1063E-01 -9.9266E-02 -6.9439E-02 -4.3098E-02
-2.0244E-02 -9.6099E-04 1.0012E-02 1.4047E-02
Non-SCF case, kpt 18 ( 0.50000 0.50000 0.20000), residuals and
eigenvalues=
7.39E-21 4.93E-21 4.58E-21 4.01E-21 2.19E-21 7.78E-21 7.41E-21
8.47E-21
9.25E-21 2.62E-21 9.05E-21 2.80E-21 3.33E-21 5.11E-21 7.07E-21
8.14E-21
7.45E-21 9.60E-21 9.94E-21 6.43E-21 6.42E-21 3.56E-21
-1.9690E+00 -1.1416E+00 -1.1416E+00 -1.1413E+00 -5.5875E-01 -5.5732E-01
-5.5732E-01 -5.1102E-01 -5.0838E-01 -4.9774E-01 -4.9774E-01 -4.9684E-01
-2.2938E-01 -1.2004E-01 -1.0638E-01 -1.0638E-01 -1.0042E-01 -4.7445E-02
-3.9439E-02 -4.2654E-03 -4.2654E-03 3.4279E-02
Non-SCF case, kpt 19 ( 0.00000 0.00000 0.30000), residuals and
eigenvalues=
6.01E-21 2.09E-21 3.46E-21 3.49E-21 3.45E-21 4.48E-21 1.62E-21
7.55E-21
7.54E-21 6.13E-21 9.78E-21 9.10E-21 4.98E-21 4.95E-21 4.93E-21
8.22E-21
9.84E-21 7.56E-21 5.54E-21 9.17E-21 8.36E-21 5.63E-21
-1.9691E+00 -1.1420E+00 -1.1391E+00 -1.1391E+00 -5.9142E-01 -5.5956E-01
-5.4771E-01 -5.1252E-01 -5.1252E-01 -5.0983E-01 -5.0527E-01 -5.0261E-01
-2.0002E-01 -9.0365E-02 -9.0365E-02 -7.5595E-02 -2.9858E-02 -2.9858E-02
-1.7843E-02 8.3845E-03 8.3845E-03 9.6814E-03
Non-SCF case, kpt 20 ( 0.25000 0.00000 0.30000), residuals and
eigenvalues=
3.68E-21 4.84E-21 9.83E-21 4.09E-21 4.56E-21 3.98E-21 3.45E-21
8.34E-21
7.69E-21 4.57E-21 8.39E-21 7.69E-21 5.10E-21 8.75E-21 6.42E-21
8.07E-21
7.62E-21 3.86E-21 8.21E-21 5.91E-21 9.71E-21 6.34E-21
-1.9691E+00 -1.1419E+00 -1.1404E+00 -1.1391E+00 -5.8362E-01 -5.5881E-01
-5.4522E-01 -5.1246E-01 -5.1178E-01 -5.1079E-01 -5.0566E-01 -4.9933E-01
-2.1252E-01 -1.0424E-01 -8.0931E-02 -7.5355E-02 -4.8277E-02 -3.6625E-02
-3.4365E-02 -9.1558E-03 2.6974E-03 2.9630E-02
Non-SCF case, kpt 21 ( 0.50000 0.00000 0.30000), residuals and
eigenvalues=
9.18E-21 4.23E-21 6.02E-21 9.29E-21 6.94E-21 5.30E-21 8.90E-21
6.27E-21
6.55E-21 8.31E-21 6.49E-21 5.57E-21 3.89E-21 7.87E-21 6.99E-21
5.55E-21
7.34E-21 6.89E-21 6.24E-21 5.86E-21 8.33E-21 6.15E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1390E+00 -5.7749E-01 -5.5468E-01
-5.4327E-01 -5.1240E-01 -5.1226E-01 -5.1174E-01 -5.0397E-01 -4.9763E-01
-2.2228E-01 -1.1662E-01 -8.6245E-02 -7.2968E-02 -5.9947E-02 -5.7526E-02
-3.7988E-02 -1.3003E-02 8.8647E-03 3.5197E-02
Non-SCF case, kpt 22 ( 0.25000 0.25000 0.30000), residuals and
eigenvalues=
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21
7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21
7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
-1.9690E+00 -1.1419E+00 -1.1404E+00 -1.1403E+00 -5.7524E-01 -5.5919E-01
-5.4703E-01 -5.1202E-01 -5.1152E-01 -5.0811E-01 -5.0162E-01 -4.9737E-01
-2.1439E-01 -1.1271E-01 -1.0903E-01 -8.8344E-02 -6.3948E-02 -5.9088E-02
-5.3395E-03 2.6829E-03 1.1769E-02 1.3901E-02
Non-SCF case, kpt 23 ( 0.50000 0.25000 0.30000), residuals and
eigenvalues=
7.63E-21 2.34E-21 8.52E-21 9.80E-21 6.64E-21 2.66E-21 7.76E-21
8.34E-21
2.87E-21 4.60E-21 7.09E-21 8.07E-21 6.52E-21 3.50E-21 6.35E-21
7.38E-21
4.62E-21 9.28E-21 9.40E-21 9.61E-21 9.38E-21 7.40E-21
-1.9690E+00 -1.1418E+00 -1.1417E+00 -1.1403E+00 -5.6871E-01 -5.5680E-01
-5.4924E-01 -5.1141E-01 -5.1032E-01 -5.0413E-01 -4.9953E-01 -4.9567E-01
-2.1816E-01 -1.2312E-01 -1.1751E-01 -1.0882E-01 -7.9238E-02 -5.4924E-02
-1.9939E-02 5.4783E-03 7.1291E-03 1.8029E-02
Non-SCF case, kpt 24 ( 0.50000 0.50000 0.30000), residuals and
eigenvalues=
7.10E-21 2.89E-21 2.33E-21 2.33E-21 5.47E-21 6.15E-21 7.04E-21
3.17E-21
8.18E-21 5.19E-21 6.02E-21 7.85E-21 7.92E-21 2.34E-21 2.18E-21
1.99E-21
9.79E-21 3.73E-21 4.42E-21 6.46E-21 6.43E-21 4.12E-21
-1.9690E+00 -1.1417E+00 -1.1416E+00 -1.1416E+00 -5.5884E-01 -5.5884E-01
-5.5473E-01 -5.1022E-01 -5.0835E-01 -4.9599E-01 -4.9511E-01 -4.9511E-01
-2.1947E-01 -1.2339E-01 -1.2339E-01 -1.2166E-01 -1.0029E-01 -6.9571E-02
-6.6717E-02 1.4900E-02 1.4900E-02 3.3998E-02
Non-SCF case, kpt 25 ( 0.00000 0.00000 0.40000), residuals and
eigenvalues=
5.56E-21 9.48E-21 2.88E-21 2.72E-21 6.41E-21 4.65E-21 9.04E-21
5.21E-21
5.21E-21 2.78E-21 7.46E-21 5.89E-21 5.86E-21 8.09E-21 8.10E-21
8.19E-21
9.07E-21 6.96E-21 9.58E-21 8.13E-21 5.18E-21 5.15E-21
-1.9691E+00 -1.1423E+00 -1.1391E+00 -1.1391E+00 -5.8789E-01 -5.5851E-01
-5.4683E-01 -5.1276E-01 -5.1276E-01 -5.0981E-01 -5.0514E-01 -5.0387E-01
-2.0882E-01 -9.0390E-02 -9.0390E-02 -8.7627E-02 -3.1344E-02 -3.1344E-02
-1.9293E-02 9.5120E-03 9.5120E-03 3.1745E-02
Non-SCF case, kpt 26 ( 0.25000 0.00000 0.40000), residuals and
eigenvalues=
3.07E-21 1.00E-20 6.48E-21 4.42E-21 3.09E-21 8.81E-21 2.49E-21
9.19E-21
7.04E-21 5.72E-21 7.85E-21 5.66E-21 4.79E-21 6.27E-21 7.81E-21
6.83E-21
6.13E-21 7.70E-21 5.26E-21 8.37E-21 5.75E-21 8.48E-21
-1.9690E+00 -1.1423E+00 -1.1404E+00 -1.1390E+00 -5.8130E-01 -5.5804E-01
-5.4368E-01 -5.1272E-01 -5.1120E-01 -5.1079E-01 -5.0605E-01 -4.9930E-01
-2.1855E-01 -1.1052E-01 -8.0775E-02 -7.8507E-02 -5.3365E-02 -3.9757E-02
-3.5555E-02 -7.7523E-03 6.5370E-03 3.4137E-02
Non-SCF case, kpt 27 ( 0.50000 0.00000 0.40000), residuals and
eigenvalues=
6.48E-21 5.18E-21 7.19E-21 1.88E-21 2.35E-21 5.34E-21 1.57E-21
9.63E-21
9.93E-21 6.22E-21 4.84E-21 7.91E-21 7.70E-21 8.00E-21 7.21E-21
7.02E-21
4.20E-21 8.89E-21 4.07E-21 7.05E-21 9.81E-21 7.52E-21
-1.9690E+00 -1.1422E+00 -1.1417E+00 -1.1390E+00 -5.7735E-01 -5.5350E-01
-5.4040E-01 -5.1268E-01 -5.1175E-01 -5.1152E-01 -5.0482E-01 -4.9601E-01
-2.2621E-01 -1.2042E-01 -9.5296E-02 -7.2804E-02 -6.0942E-02 -5.6282E-02
-4.8169E-02 -1.2112E-02 1.6191E-02 2.8589E-02
Non-SCF case, kpt 28 ( 0.25000 0.25000 0.40000), residuals and
eigenvalues=
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21
4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21
9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
-1.9690E+00 -1.1422E+00 -1.1403E+00 -1.1403E+00 -5.7349E-01 -5.5939E-01
-5.4525E-01 -5.1201E-01 -5.1104E-01 -5.0726E-01 -5.0150E-01 -4.9693E-01
-2.1661E-01 -1.1870E-01 -1.1163E-01 -9.5909E-02 -7.1241E-02 -6.0116E-02
-4.0361E-03 4.8465E-03 9.6070E-03 1.5136E-02
Non-SCF case, kpt 29 ( 0.50000 0.25000 0.40000), residuals and
eigenvalues=
7.03E-21 7.74E-21 5.46E-21 2.07E-21 1.12E-21 2.92E-21 5.73E-21
5.26E-21
8.68E-21 5.46E-21 9.35E-21 7.73E-21 9.93E-21 3.57E-21 5.24E-21
7.67E-21
7.78E-21 6.44E-21 6.91E-21 7.09E-21 6.92E-21 8.12E-21
-1.9690E+00 -1.1421E+00 -1.1416E+00 -1.1403E+00 -5.6882E-01 -5.5697E-01
-5.4669E-01 -5.1119E-01 -5.0974E-01 -5.0336E-01 -4.9898E-01 -4.9409E-01
-2.1595E-01 -1.2946E-01 -1.2442E-01 -1.1276E-01 -8.8691E-02 -5.9813E-02
-3.2060E-02 8.8389E-03 9.2541E-03 2.5913E-02
Non-SCF case, kpt 30 ( 0.50000 0.50000 0.40000), residuals and
eigenvalues=
6.14E-21 7.53E-21 4.21E-21 4.26E-21 7.60E-21 7.43E-21 9.10E-21
9.90E-21
5.68E-21 6.37E-21 3.82E-21 4.88E-21 7.18E-21 4.60E-21 2.87E-21
8.35E-21
4.78E-21 8.10E-21 7.11E-21 7.83E-21 8.03E-21 4.06E-21
-1.9689E+00 -1.1421E+00 -1.1416E+00 -1.1416E+00 -5.6000E-01 -5.6000E-01
-5.5145E-01 -5.0957E-01 -5.0832E-01 -4.9518E-01 -4.9304E-01 -4.9304E-01
-2.0908E-01 -1.3421E-01 -1.3421E-01 -1.2397E-01 -1.0020E-01 -8.9445E-02
-8.4348E-02 2.6661E-02 2.6661E-02 3.3765E-02
Non-SCF case, kpt 31 ( 0.00000 0.00000 0.50000), residuals and
eigenvalues=
3.60E-21 5.12E-21 5.01E-21 5.45E-21 7.43E-21 9.10E-21 4.54E-21
5.81E-21
5.81E-21 2.37E-21 5.64E-21 6.80E-21 5.65E-21 6.75E-21 4.16E-21
4.17E-21
4.84E-21 7.76E-21 6.73E-21 6.74E-21 4.97E-21 8.75E-21
-1.9691E+00 -1.1425E+00 -1.1391E+00 -1.1391E+00 -5.8649E-01 -5.5809E-01
-5.4652E-01 -5.1286E-01 -5.1286E-01 -5.0980E-01 -5.0510E-01 -5.0436E-01
-2.1188E-01 -9.2439E-02 -9.0462E-02 -9.0462E-02 -3.1773E-02 -3.1773E-02
-1.9831E-02 9.8904E-03 9.8904E-03 4.2874E-02
Non-SCF case, kpt 32 ( 0.25000 0.00000 0.50000), residuals and
eigenvalues=
3.95E-21 2.82E-21 5.19E-21 7.60E-21 8.44E-21 8.16E-21 5.30E-21
5.67E-21
9.00E-21 6.53E-21 4.71E-21 7.91E-21 6.56E-21 3.15E-21 5.15E-21
2.93E-21
4.31E-21 4.00E-21 7.70E-21 8.49E-21 4.67E-21 6.10E-21
-1.9690E+00 -1.1424E+00 -1.1404E+00 -1.1390E+00 -5.8045E-01 -5.5770E-01
-5.4306E-01 -5.1282E-01 -5.1096E-01 -5.1078E-01 -5.0624E-01 -4.9929E-01
-2.2075E-01 -1.1337E-01 -8.0810E-02 -8.0097E-02 -5.4524E-02 -4.0406E-02
-3.5771E-02 -7.3157E-03 7.6439E-03 3.5829E-02
Non-SCF case, kpt 33 ( 0.50000 0.00000 0.50000), residuals and
eigenvalues=
3.85E-21 5.34E-21 3.98E-21 7.83E-21 8.28E-21 7.07E-21 6.04E-21
5.51E-21
7.95E-21 1.29E-21 6.71E-21 6.70E-21 6.14E-21 2.69E-21 5.20E-21
8.29E-21
6.84E-21 3.98E-21 7.27E-21 3.29E-21 4.89E-21 2.77E-21
-1.9690E+00 -1.1423E+00 -1.1417E+00 -1.1390E+00 -5.7735E-01 -5.5304E-01
-5.3921E-01 -5.1279E-01 -5.1176E-01 -5.1121E-01 -5.0520E-01 -4.9541E-01
-2.2768E-01 -1.2267E-01 -9.7816E-02 -7.2487E-02 -6.2182E-02 -5.4845E-02
-5.1768E-02 -1.1828E-02 1.6550E-02 2.8248E-02
Non-SCF case, kpt 34 ( 0.25000 0.25000 0.50000), residuals and
eigenvalues=
3.93E-21 2.83E-21 5.74E-21 5.21E-21 2.34E-21 7.18E-21 5.27E-21
6.81E-21
6.31E-21 6.64E-21 6.60E-21 7.34E-21 8.99E-21 2.91E-21 4.32E-21
5.06E-21
3.79E-21 3.85E-21 4.64E-21 5.68E-21 7.57E-21 9.65E-21
-1.9690E+00 -1.1423E+00 -1.1403E+00 -1.1403E+00 -5.7287E-01 -5.5946E-01
-5.4448E-01 -5.1200E-01 -5.1087E-01 -5.0685E-01 -5.0152E-01 -4.9676E-01
-2.1756E-01 -1.2088E-01 -1.1234E-01 -9.9239E-02 -7.3155E-02 -6.0390E-02
-4.5496E-03 5.3794E-03 8.2213E-03 1.6349E-02
Non-SCF case, kpt 35 ( 0.50000 0.25000 0.50000), residuals and
eigenvalues=
3.89E-21 3.92E-21 4.40E-21 7.70E-21 7.12E-21 6.49E-21 5.60E-21
6.68E-21
5.64E-21 6.69E-21 3.52E-21 6.92E-21 5.11E-21 5.19E-21 2.48E-21
6.56E-21
6.53E-21 3.00E-21 4.93E-21 6.82E-21 7.95E-21 9.09E-21
-1.9690E+00 -1.1423E+00 -1.1416E+00 -1.1403E+00 -5.6894E-01 -5.5704E-01
-5.4563E-01 -5.1113E-01 -5.0949E-01 -5.0304E-01 -4.9877E-01 -4.9350E-01
-2.1519E-01 -1.3113E-01 -1.2748E-01 -1.1411E-01 -9.2184E-02 -6.0931E-02
-3.7502E-02 9.7363E-03 9.8376E-03 2.9309E-02
Non-SCF case, kpt 36 ( 0.50000 0.50000 0.50000), residuals and
eigenvalues=
6.26E-21 3.04E-21 4.75E-21 7.58E-21 4.96E-21 4.96E-21 5.65E-21
5.64E-21
4.80E-21 5.34E-21 3.52E-21 3.52E-21 7.70E-21 2.50E-21 2.50E-21
8.34E-21
5.00E-21 7.56E-21 5.93E-21 9.27E-21 9.01E-21 8.36E-21
-1.9689E+00 -1.1422E+00 -1.1416E+00 -1.1416E+00 -5.6042E-01 -5.6042E-01
-5.5019E-01 -5.0932E-01 -5.0831E-01 -4.9483E-01 -4.9226E-01 -4.9226E-01
-2.0416E-01 -1.3792E-01 -1.3792E-01 -1.2528E-01 -1.0016E-01 -9.8780E-02
-8.9214E-02 3.0500E-02 3.0500E-02 3.3677E-02
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
0.03391 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 40
Number of k points in string: 4
Summary of the results
Electronic Berry phase 4.270279058E-13
Ionic phase 0.000000000E-01
Total phase 4.270279058E-13
Remapping in [-1,1] 4.270279058E-13
Polarization 7.420478720E-15 (a.u. of charge)/bohr^2
Polarization 4.245609279E-13 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.25000 0.00000 (in reduced coordinates)
0.00000 0.03391 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 40
Number of k points in string: 4
Summary of the results
Electronic Berry phase 2.981310607E-12
Ionic phase 0.000000000E-01
Total phase 2.981310607E-12
Remapping in [-1,1] 2.981310607E-12
Polarization 5.180633775E-14 (a.u. of charge)/bohr^2
Polarization 2.964087312E-12 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.10000 (in reduced coordinates)
0.00000 0.00000 0.01281 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 10
Summary of the results
Electronic Berry phase 6.541456655E-01
Ionic phase 5.012046105E-01
Total phase 1.155350276E+00
Remapping in [-1,1] -8.446497240E-01
Polarization -1.553953048E-02 (a.u. of charge)/bohr^2
Polarization -8.890905461E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.742047872E-14 0.518063378E-13 0.120347124E-01
Ionic: 0.000000000E+00 0.000000000E+00 0.922096355E-02
Total: 0.742047872E-14 0.518063378E-13 -0.155395305E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.424560928E-12 0.296408731E-11 0.688563212E+00
Ionic: 0.000000000E+00 0.000000000E+00 0.527575240E+00
Total: 0.424560928E-12 0.296408731E-11 -0.889090546E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.2890E-21; max= 9.9994E-21
0.0000 0.0000 0.0000 1 8.46291E-21 kpt; spin; max resid(k); each
band:
6.89E-21 6.08E-21 7.73E-21 7.73E-21 3.43E-21 8.46E-21 6.35E-21 4.67E-21
4.67E-21 6.43E-21 5.88E-21 7.86E-21 2.52E-21 7.64E-21 7.65E-21 8.08E-21
4.35E-21 4.77E-21 6.87E-21 6.58E-21 6.41E-21 6.11E-21
0.2500 0.0000 0.0000 1 9.58820E-21 kpt; spin; max resid(k); each
band:
6.76E-21 6.10E-21 5.01E-21 4.92E-21 1.78E-21 8.03E-21 5.85E-21 7.19E-21
4.64E-21 7.05E-21 5.94E-21 7.40E-21 2.41E-21 8.10E-21 7.98E-21 7.81E-21
9.59E-21 6.80E-21 6.90E-21 6.10E-21 5.80E-21 7.71E-21
0.5000 0.0000 0.0000 1 8.49957E-21 kpt; spin; max resid(k); each
band:
6.67E-21 5.32E-21 6.12E-21 8.50E-21 3.14E-21 6.95E-21 6.32E-21 7.59E-21
8.11E-21 4.61E-21 6.46E-21 5.59E-21 1.55E-21 5.83E-21 4.96E-21 5.71E-21
7.51E-21 6.29E-21 3.55E-21 5.61E-21 3.55E-21 8.35E-21
0.2500 0.2500 0.0000 1 8.38386E-21 kpt; spin; max resid(k); each
band:
6.84E-21 6.19E-21 3.95E-21 5.02E-21 1.63E-21 7.21E-21 4.88E-21 5.96E-21
6.60E-21 5.76E-21 6.76E-21 7.36E-21 3.40E-21 2.57E-21 5.60E-21 6.56E-21
5.90E-21 6.20E-21 7.88E-21 6.13E-21 8.38E-21 8.08E-21
0.5000 0.2500 0.0000 1 8.89197E-21 kpt; spin; max resid(k); each
band:
6.60E-21 5.30E-21 6.18E-21 8.03E-21 6.32E-21 7.12E-21 5.51E-21 7.84E-21
6.63E-21 7.75E-21 5.02E-21 6.90E-21 7.83E-21 8.89E-21 7.82E-21 6.45E-21
7.94E-21 3.27E-21 5.00E-21 7.50E-21 7.58E-21 6.21E-21
0.5000 0.5000 0.0000 1 8.96037E-21 kpt; spin; max resid(k); each
band:
6.34E-21 4.83E-21 4.41E-21 6.10E-21 5.15E-21 6.52E-21 6.52E-21 4.31E-21
5.00E-21 5.56E-21 5.56E-21 5.71E-21 4.29E-21 6.78E-21 4.84E-21 8.56E-21
8.46E-21 4.27E-21 5.92E-21 7.89E-21 8.96E-21 7.61E-21
0.0000 0.0000 0.1000 1 9.78351E-21 kpt; spin; max resid(k); each
band:
4.63E-21 5.26E-21 1.62E-21 1.62E-21 3.65E-21 6.41E-21 8.69E-21 6.05E-21
6.55E-21 4.31E-21 4.50E-21 9.53E-21 8.42E-21 9.78E-21 8.19E-21 5.76E-21
8.61E-21 5.30E-21 5.97E-21 9.15E-21 3.64E-21 7.80E-21
0.2500 0.0000 0.1000 1 9.71389E-21 kpt; spin; max resid(k); each
band:
3.54E-21 5.68E-21 7.24E-21 8.13E-21 6.47E-21 4.97E-21 5.47E-21 7.45E-21
9.02E-21 1.73E-21 8.29E-21 2.42E-21 6.22E-21 9.52E-21 8.97E-21 9.71E-21
8.54E-21 4.90E-21 6.79E-21 7.41E-21 5.87E-21 6.46E-21
0.5000 0.0000 0.1000 1 9.68146E-21 kpt; spin; max resid(k); each
band:
7.25E-21 9.12E-21 4.39E-21 6.23E-21 9.68E-21 8.85E-21 2.25E-21 6.26E-21
7.96E-21 3.33E-21 8.20E-21 7.64E-21 8.69E-21 6.88E-21 8.97E-21 3.11E-21
6.63E-21 8.82E-21 8.61E-21 6.39E-21 8.37E-21 7.38E-21
0.2500 0.2500 0.1000 1 9.39249E-21 kpt; spin; max resid(k); each
band:
3.55E-21 7.05E-21 3.95E-21 2.83E-21 6.24E-21 4.04E-21 5.68E-21 8.60E-21
7.10E-21 8.85E-21 2.61E-21 8.63E-21 6.08E-21 9.11E-21 7.91E-21 3.66E-21
8.42E-21 9.39E-21 5.78E-21 4.93E-21 4.98E-21 8.51E-21
0.5000 0.2500 0.1000 1 9.93318E-21 kpt; spin; max resid(k); each
band:
8.69E-21 4.62E-21 8.18E-21 4.93E-21 8.55E-21 8.25E-21 9.93E-21 4.40E-21
6.91E-21 6.11E-21 8.13E-21 8.61E-21 7.17E-21 9.43E-21 8.10E-21 6.58E-21
6.93E-21 8.95E-21 6.45E-21 7.40E-21 7.15E-21 4.22E-21
0.5000 0.5000 0.1000 1 9.52325E-21 kpt; spin; max resid(k); each
band:
5.70E-21 6.41E-21 9.52E-21 6.13E-21 7.99E-21 4.69E-21 4.79E-21 6.37E-21
3.48E-21 7.93E-21 6.95E-21 4.44E-21 8.59E-21 4.28E-21 5.86E-21 6.94E-21
8.25E-21 8.57E-21 7.58E-21 1.91E-21 8.81E-21 4.31E-21
0.0000 0.0000 0.2000 1 9.89674E-21 kpt; spin; max resid(k); each
band:
6.69E-21 7.35E-21 4.56E-21 4.57E-21 4.56E-21 8.23E-21 4.28E-21 5.84E-21
5.84E-21 8.60E-21 6.22E-21 6.52E-21 7.48E-21 6.86E-21 7.04E-21 7.19E-21
6.29E-21 7.54E-21 5.33E-21 9.90E-21 4.99E-21 7.38E-21
0.2500 0.0000 0.2000 1 9.57813E-21 kpt; spin; max resid(k); each
band:
5.60E-21 7.82E-21 5.37E-21 4.87E-21 1.37E-21 2.53E-21 9.19E-21 7.31E-21
9.58E-21 5.41E-21 3.62E-21 6.29E-21 8.92E-21 6.78E-21 9.35E-21 6.99E-21
7.47E-21 7.16E-21 6.12E-21 8.71E-21 7.69E-21 6.09E-21
0.5000 0.0000 0.2000 1 9.81711E-21 kpt; spin; max resid(k); each
band:
9.20E-21 3.52E-21 6.52E-21 9.82E-21 3.94E-21 3.39E-21 2.44E-21 9.21E-21
3.25E-21 3.87E-21 7.07E-21 3.49E-21 4.75E-21 9.39E-21 9.57E-21 5.92E-21
9.42E-21 8.29E-21 6.22E-21 8.10E-21 6.53E-21 9.47E-21
0.2500 0.2500 0.2000 1 9.94381E-21 kpt; spin; max resid(k); each
band:
9.04E-21 3.24E-21 5.92E-21 5.38E-21 6.19E-21 3.26E-21 6.28E-21 4.13E-21
8.60E-21 9.62E-21 7.04E-21 9.25E-21 7.13E-21 7.12E-21 5.77E-21 6.43E-21
5.73E-21 7.57E-21 4.00E-21 9.94E-21 9.72E-21 8.47E-21
0.5000 0.2500 0.2000 1 9.92043E-21 kpt; spin; max resid(k); each
band:
5.73E-21 7.87E-21 3.00E-21 3.53E-21 7.49E-22 9.82E-21 5.86E-21 2.96E-21
6.35E-21 9.61E-21 9.67E-21 6.66E-21 6.45E-21 6.33E-21 6.89E-21 9.50E-21
9.90E-21 3.91E-21 6.06E-21 7.78E-21 9.92E-21 8.92E-21
0.5000 0.5000 0.2000 1 9.94282E-21 kpt; spin; max resid(k); each
band:
7.39E-21 4.93E-21 4.58E-21 4.01E-21 2.19E-21 7.78E-21 7.41E-21 8.47E-21
9.25E-21 2.62E-21 9.05E-21 2.80E-21 3.33E-21 5.11E-21 7.07E-21 8.14E-21
7.45E-21 9.60E-21 9.94E-21 6.43E-21 6.42E-21 3.56E-21
0.0000 0.0000 0.3000 1 9.83724E-21 kpt; spin; max resid(k); each
band:
6.01E-21 2.09E-21 3.46E-21 3.49E-21 3.45E-21 4.48E-21 1.62E-21 7.55E-21
7.54E-21 6.13E-21 9.78E-21 9.10E-21 4.98E-21 4.95E-21 4.93E-21 8.22E-21
9.84E-21 7.56E-21 5.54E-21 9.17E-21 8.36E-21 5.63E-21
0.2500 0.0000 0.3000 1 9.82961E-21 kpt; spin; max resid(k); each
band:
3.68E-21 4.84E-21 9.83E-21 4.09E-21 4.56E-21 3.98E-21 3.45E-21 8.34E-21
7.69E-21 4.57E-21 8.39E-21 7.69E-21 5.10E-21 8.75E-21 6.42E-21 8.07E-21
7.62E-21 3.86E-21 8.21E-21 5.91E-21 9.71E-21 6.34E-21
0.5000 0.0000 0.3000 1 9.28707E-21 kpt; spin; max resid(k); each
band:
9.18E-21 4.23E-21 6.02E-21 9.29E-21 6.94E-21 5.30E-21 8.90E-21 6.27E-21
6.55E-21 8.31E-21 6.49E-21 5.57E-21 3.89E-21 7.87E-21 6.99E-21 5.55E-21
7.34E-21 6.89E-21 6.24E-21 5.86E-21 8.33E-21 6.15E-21
0.2500 0.2500 0.3000 1 9.90836E-21 kpt; spin; max resid(k); each
band:
6.95E-21 5.83E-21 1.23E-21 4.98E-21 7.29E-21 7.33E-21 6.33E-21 7.21E-21
6.67E-21 8.97E-21 8.31E-21 5.69E-21 6.89E-21 4.92E-21 7.01E-21 7.09E-21
5.55E-21 5.41E-21 9.91E-21 7.52E-21 6.07E-21 9.62E-21
0.5000 0.2500 0.3000 1 9.79954E-21 kpt; spin; max resid(k); each
band:
7.63E-21 2.34E-21 8.52E-21 9.80E-21 6.64E-21 2.66E-21 7.76E-21 8.34E-21
2.87E-21 4.60E-21 7.09E-21 8.07E-21 6.52E-21 3.50E-21 6.35E-21 7.38E-21
4.62E-21 9.28E-21 9.40E-21 9.61E-21 9.38E-21 7.40E-21
0.5000 0.5000 0.3000 1 9.79295E-21 kpt; spin; max resid(k); each
band:
7.10E-21 2.89E-21 2.33E-21 2.33E-21 5.47E-21 6.15E-21 7.04E-21 3.17E-21
8.18E-21 5.19E-21 6.02E-21 7.85E-21 7.92E-21 2.34E-21 2.18E-21 1.99E-21
9.79E-21 3.73E-21 4.42E-21 6.46E-21 6.43E-21 4.12E-21
0.0000 0.0000 0.4000 1 9.57569E-21 kpt; spin; max resid(k); each
band:
5.56E-21 9.48E-21 2.88E-21 2.72E-21 6.41E-21 4.65E-21 9.04E-21 5.21E-21
5.21E-21 2.78E-21 7.46E-21 5.89E-21 5.86E-21 8.09E-21 8.10E-21 8.19E-21
9.07E-21 6.96E-21 9.58E-21 8.13E-21 5.18E-21 5.15E-21
0.2500 0.0000 0.4000 1 9.99939E-21 kpt; spin; max resid(k); each
band:
3.07E-21 1.00E-20 6.48E-21 4.42E-21 3.09E-21 8.81E-21 2.49E-21 9.19E-21
7.04E-21 5.72E-21 7.85E-21 5.66E-21 4.79E-21 6.27E-21 7.81E-21 6.83E-21
6.13E-21 7.70E-21 5.26E-21 8.37E-21 5.75E-21 8.48E-21
0.5000 0.0000 0.4000 1 9.92840E-21 kpt; spin; max resid(k); each
band:
6.48E-21 5.18E-21 7.19E-21 1.88E-21 2.35E-21 5.34E-21 1.57E-21 9.63E-21
9.93E-21 6.22E-21 4.84E-21 7.91E-21 7.70E-21 8.00E-21 7.21E-21 7.02E-21
4.20E-21 8.89E-21 4.07E-21 7.05E-21 9.81E-21 7.52E-21
0.2500 0.2500 0.4000 1 9.72451E-21 kpt; spin; max resid(k); each
band:
4.12E-21 2.59E-21 4.71E-21 7.65E-21 8.48E-21 8.31E-21 1.76E-21 4.36E-21
8.98E-21 5.95E-21 5.58E-21 8.08E-21 4.60E-21 7.44E-21 5.21E-21 9.63E-21
8.53E-21 4.89E-21 5.59E-21 7.55E-21 9.72E-21 7.47E-21
0.5000 0.2500 0.4000 1 9.93435E-21 kpt; spin; max resid(k); each
band:
7.03E-21 7.74E-21 5.46E-21 2.07E-21 1.12E-21 2.92E-21 5.73E-21 5.26E-21
8.68E-21 5.46E-21 9.35E-21 7.73E-21 9.93E-21 3.57E-21 5.24E-21 7.67E-21
7.78E-21 6.44E-21 6.91E-21 7.09E-21 6.92E-21 8.12E-21
0.5000 0.5000 0.4000 1 9.89988E-21 kpt; spin; max resid(k); each
band:
6.14E-21 7.53E-21 4.21E-21 4.26E-21 7.60E-21 7.43E-21 9.10E-21 9.90E-21
5.68E-21 6.37E-21 3.82E-21 4.88E-21 7.18E-21 4.60E-21 2.87E-21 8.35E-21
4.78E-21 8.10E-21 7.11E-21 7.83E-21 8.03E-21 4.06E-21
0.0000 0.0000 0.5000 1 9.09581E-21 kpt; spin; max resid(k); each
band:
3.60E-21 5.12E-21 5.01E-21 5.45E-21 7.43E-21 9.10E-21 4.54E-21 5.81E-21
5.81E-21 2.37E-21 5.64E-21 6.80E-21 5.65E-21 6.75E-21 4.16E-21 4.17E-21
4.84E-21 7.76E-21 6.73E-21 6.74E-21 4.97E-21 8.75E-21
0.2500 0.0000 0.5000 1 8.99561E-21 kpt; spin; max resid(k); each
band:
3.95E-21 2.82E-21 5.19E-21 7.60E-21 8.44E-21 8.16E-21 5.30E-21 5.67E-21
9.00E-21 6.53E-21 4.71E-21 7.91E-21 6.56E-21 3.15E-21 5.15E-21 2.93E-21
4.31E-21 4.00E-21 7.70E-21 8.49E-21 4.67E-21 6.10E-21
0.5000 0.0000 0.5000 1 8.28757E-21 kpt; spin; max resid(k); each
band:
3.85E-21 5.34E-21 3.98E-21 7.83E-21 8.28E-21 7.07E-21 6.04E-21 5.51E-21
7.95E-21 1.29E-21 6.71E-21 6.70E-21 6.14E-21 2.69E-21 5.20E-21 8.29E-21
6.84E-21 3.98E-21 7.27E-21 3.29E-21 4.89E-21 2.77E-21
0.2500 0.2500 0.5000 1 9.64502E-21 kpt; spin; max resid(k); each
band:
3.93E-21 2.83E-21 5.74E-21 5.21E-21 2.34E-21 7.18E-21 5.27E-21 6.81E-21
6.31E-21 6.64E-21 6.60E-21 7.34E-21 8.99E-21 2.91E-21 4.32E-21 5.06E-21
3.79E-21 3.85E-21 4.64E-21 5.68E-21 7.57E-21 9.65E-21
0.5000 0.2500 0.5000 1 9.08570E-21 kpt; spin; max resid(k); each
band:
3.89E-21 3.92E-21 4.40E-21 7.70E-21 7.12E-21 6.49E-21 5.60E-21 6.68E-21
5.64E-21 6.69E-21 3.52E-21 6.92E-21 5.11E-21 5.19E-21 2.48E-21 6.56E-21
6.53E-21 3.00E-21 4.93E-21 6.82E-21 7.95E-21 9.09E-21
0.5000 0.5000 0.5000 1 9.27289E-21 kpt; spin; max resid(k); each
band:
6.26E-21 3.04E-21 4.75E-21 7.58E-21 4.96E-21 4.96E-21 5.65E-21 5.64E-21
4.80E-21 5.34E-21 3.52E-21 3.52E-21 7.70E-21 2.50E-21 2.50E-21 8.34E-21
5.00E-21 7.56E-21 5.93E-21 9.27E-21 9.01E-21 8.36E-21
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.000951711395
0.500000000000 0.500000000000 0.539136383626
0.500000000000 0.500000000000 0.101437479210
0.000000000000 0.500000000000 0.619688924271
0.500000000000 0.000000000000 0.619688924271
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00393107526254
2 1.95070013122272 1.95070013122272 2.22692058976221
3 1.95070013122272 1.95070013122272 0.41899084885990
4 0.00000000000000 1.95070013122272 2.55964551200354
5 1.95070013122272 0.00000000000000 2.55964551200354
length scales= 7.372578000000 7.372578000000 7.805576000000 bohr
= 3.901400262445 3.901400262445 4.130532936367 angstroms
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.96911 -1.14107 -1.13914 -1.13914 -0.60006 -0.56211 -0.55028
-0.51186
-0.51186 -0.50988 -0.50566 -0.49953 -0.16698 -0.09121 -0.09121
-0.07473
-0.02241 -0.02241 -0.01394 -0.00271 0.00353 0.00353
kpt# 2, nband= 22, wtk= 0.02500, kpt= 0.2500 0.0000 0.0000 (reduced
coord)
-1.96908 -1.14104 -1.14043 -1.13909 -0.59013 -0.56036 -0.54868
-0.51295
-0.51176 -0.51080 -0.50542 -0.49916 -0.19425 -0.09158 -0.08289
-0.07974
-0.02230 -0.02219 -0.01937 -0.01664 -0.00539 0.01379
kpt# 3, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-1.96904 -1.14176 -1.14095 -1.13904 -0.57903 -0.55763 -0.54864
-0.51387
-0.51171 -0.51166 -0.50230 -0.50216 -0.21137 -0.11372 -0.06889
-0.06623
-0.05218 -0.04670 -0.02234 -0.01671 -0.00205 0.05805
kpt# 4, nband= 22, wtk= 0.02500, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-1.96904 -1.14100 -1.14039 -1.14036 -0.58072 -0.55868 -0.55042
-0.51292
-0.51189 -0.50947 -0.50255 -0.49865 -0.21083 -0.09471 -0.08707
-0.07222
-0.05828 -0.04888 -0.01841 -0.00457 0.00659 0.02822
kpt# 5, nband= 22, wtk= 0.02500, kpt= 0.5000 0.2500 0.0000 (reduced
coord)
-1.96901 -1.14170 -1.14091 -1.14032 -0.57049 -0.55639 -0.55330
-0.51271
-0.51096 -0.50615 -0.50102 -0.49978 -0.22473 -0.11255 -0.08574
-0.07939
-0.05403 -0.04745 -0.04289 -0.00166 0.01074 0.02963
kpt# 6, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-1.96897 -1.14163 -1.14163 -1.14082 -0.56320 -0.55548 -0.55548
-0.51191
-0.50843 -0.50080 -0.50080 -0.49766 -0.23830 -0.11900 -0.10058
-0.06800
-0.06800 -0.04605 -0.04605 -0.01589 -0.00682 0.03455
kpt# 7, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.1000 (reduced
coord)
-1.96911 -1.14121 -1.13914 -1.13914 -0.59884 -0.56176 -0.54989
-0.51196
-0.51196 -0.50987 -0.50560 -0.49997 -0.17342 -0.09102 -0.09102
-0.06927
-0.02395 -0.02395 -0.01456 -0.00679 0.00454 0.00454
kpt# 8, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.1000 (reduced
coord)
-1.96907 -1.14117 -1.14043 -1.13909 -0.58915 -0.56016 -0.54822
-0.51281
-0.51186 -0.51080 -0.50538 -0.49922 -0.19719 -0.09385 -0.08248
-0.07754
-0.02792 -0.02655 -0.01550 -0.01537 -0.00978 0.01729
kpt# 9, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.1000 (reduced
coord)
-1.96904 -1.14175 -1.14108 -1.13904 -0.57867 -0.55721 -0.54806
-0.51365
-0.51177 -0.51172 -0.50239 -0.50158 -0.21302 -0.11387 -0.06834
-0.06763
-0.05781 -0.04853 -0.01662 -0.01596 -0.00858 0.05460
kpt# 10, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.1000 (reduced
coord)
-1.96904 -1.14113 -1.14038 -1.14036 -0.57986 -0.55876 -0.55003
-0.51272
-0.51192 -0.50931 -0.50238 -0.49845 -0.21114 -0.09751 -0.09187
-0.07881
-0.05218 -0.04974 -0.01282 -0.00911 0.00699 0.02569
kpt# 11, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.1000 (reduced
coord)
-1.96900 -1.14169 -1.14104 -1.14032 -0.57000 -0.55644 -0.55300
-0.51248
-0.51092 -0.50582 -0.50080 -0.49921 -0.22375 -0.11275 -0.09304
-0.08931
-0.05939 -0.03912 -0.03496 -0.00460 0.01105 0.02407
kpt# 12, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.1000 (reduced
coord)
-1.96897 -1.14162 -1.14162 -1.14095 -0.56198 -0.55601 -0.55601
-0.51167
-0.50841 -0.49994 -0.49994 -0.49745 -0.23600 -0.11924 -0.10054
-0.08498
-0.08498 -0.02806 -0.02806 -0.02562 -0.01628 0.03447
kpt# 13, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.2000 (reduced
coord)
-1.96910 -1.14156 -1.13913 -1.13913 -0.59560 -0.56080 -0.54889
-0.51221
-0.51221 -0.50985 -0.50544 -0.50113 -0.18697 -0.09061 -0.09061
-0.06547
-0.02713 -0.02713 -0.01605 -0.00710 0.00655 0.00655
kpt# 14, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.2000 (reduced
coord)
-1.96907 -1.14151 -1.14042 -1.13908 -0.58664 -0.55960 -0.54695
-0.51239
-0.51213 -0.51080 -0.50540 -0.49931 -0.20440 -0.09834 -0.08159
-0.07482
-0.03781 -0.03133 -0.02814 -0.01170 -0.00386 0.02360
kpt# 15, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.2000 (reduced
coord)
-1.96903 -1.14174 -1.14142 -1.13903 -0.57797 -0.55610 -0.54621
-0.51305
-0.51205 -0.51173 -0.50305 -0.49976 -0.21724 -0.11456 -0.07154
-0.07153
-0.06427 -0.05284 -0.02322 -0.01441 -0.00398 0.04572
kpt# 16, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.2000 (reduced
coord)
-1.96903 -1.14146 -1.14037 -1.14036 -0.57769 -0.55895 -0.54884
-0.51218
-0.51198 -0.50885 -0.50198 -0.49795 -0.21229 -0.10460 -0.10223
-0.08295
-0.05663 -0.05145 -0.01029 -0.00331 0.00851 0.02003
kpt# 17, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.2000 (reduced
coord)
-1.96900 -1.14167 -1.14137 -1.14031 -0.56910 -0.55660 -0.55172
-0.51192
-0.51076 -0.50504 -0.50022 -0.49765 -0.22119 -0.11372 -0.11063
-0.09927
-0.06944 -0.04310 -0.02024 -0.00096 0.01001 0.01405
kpt# 18, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.2000 (reduced
coord)
-1.96896 -1.14161 -1.14161 -1.14129 -0.55875 -0.55732 -0.55732
-0.51102
-0.50838 -0.49774 -0.49774 -0.49684 -0.22938 -0.12004 -0.10638
-0.10638
-0.10042 -0.04744 -0.03944 -0.00427 -0.00427 0.03428
kpt# 19, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.3000 (reduced
coord)
-1.96909 -1.14199 -1.13911 -1.13911 -0.59142 -0.55956 -0.54771
-0.51252
-0.51252 -0.50983 -0.50527 -0.50261 -0.20002 -0.09036 -0.09036
-0.07560
-0.02986 -0.02986 -0.01784 0.00838 0.00838 0.00968
kpt# 20, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.3000 (reduced
coord)
-1.96906 -1.14193 -1.14041 -1.13906 -0.58362 -0.55881 -0.54522
-0.51246
-0.51178 -0.51079 -0.50566 -0.49933 -0.21252 -0.10424 -0.08093
-0.07536
-0.04828 -0.03663 -0.03437 -0.00916 0.00270 0.02963
kpt# 21, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.3000 (reduced
coord)
-1.96902 -1.14185 -1.14171 -1.13901 -0.57749 -0.55468 -0.54327
-0.51240
-0.51226 -0.51174 -0.50397 -0.49763 -0.22228 -0.11662 -0.08625
-0.07297
-0.05995 -0.05753 -0.03799 -0.01300 0.00886 0.03520
kpt# 22, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.3000 (reduced
coord)
-1.96902 -1.14187 -1.14035 -1.14035 -0.57524 -0.55919 -0.54703
-0.51202
-0.51152 -0.50811 -0.50162 -0.49737 -0.21439 -0.11271 -0.10903
-0.08834
-0.06395 -0.05909 -0.00534 0.00268 0.01177 0.01390
kpt# 23, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.3000 (reduced
coord)
-1.96899 -1.14179 -1.14165 -1.14030 -0.56871 -0.55680 -0.54924
-0.51141
-0.51032 -0.50413 -0.49953 -0.49567 -0.21816 -0.12312 -0.11751
-0.10882
-0.07924 -0.05492 -0.01994 0.00548 0.00713 0.01803
kpt# 24, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.3000 (reduced
coord)
-1.96895 -1.14171 -1.14159 -1.14159 -0.55884 -0.55884 -0.55473
-0.51022
-0.50835 -0.49599 -0.49511 -0.49511 -0.21947 -0.12339 -0.12339
-0.12166
-0.10029 -0.06957 -0.06672 0.01490 0.01490 0.03400
kpt# 25, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.4000 (reduced
coord)
-1.96908 -1.14234 -1.13910 -1.13910 -0.58789 -0.55851 -0.54683
-0.51276
-0.51276 -0.50981 -0.50514 -0.50387 -0.20882 -0.09039 -0.09039
-0.08763
-0.03134 -0.03134 -0.01929 0.00951 0.00951 0.03175
kpt# 26, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.4000 (reduced
coord)
-1.96905 -1.14227 -1.14039 -1.13905 -0.58130 -0.55804 -0.54368
-0.51272
-0.51120 -0.51079 -0.50605 -0.49930 -0.21855 -0.11052 -0.08078
-0.07851
-0.05337 -0.03976 -0.03555 -0.00775 0.00654 0.03414
kpt# 27, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.4000 (reduced
coord)
-1.96901 -1.14219 -1.14169 -1.13900 -0.57735 -0.55350 -0.54040
-0.51268
-0.51175 -0.51152 -0.50482 -0.49601 -0.22621 -0.12042 -0.09530
-0.07280
-0.06094 -0.05628 -0.04817 -0.01211 0.01619 0.02859
kpt# 28, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.4000 (reduced
coord)
-1.96901 -1.14221 -1.14034 -1.14034 -0.57349 -0.55939 -0.54525
-0.51201
-0.51104 -0.50726 -0.50150 -0.49693 -0.21661 -0.11870 -0.11163
-0.09591
-0.07124 -0.06012 -0.00404 0.00485 0.00961 0.01514
kpt# 29, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.4000 (reduced
coord)
-1.96898 -1.14213 -1.14163 -1.14028 -0.56882 -0.55697 -0.54669
-0.51119
-0.50974 -0.50336 -0.49898 -0.49409 -0.21595 -0.12946 -0.12442
-0.11276
-0.08869 -0.05981 -0.03206 0.00884 0.00925 0.02591
kpt# 30, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.4000 (reduced
coord)
-1.96894 -1.14205 -1.14158 -1.14158 -0.56000 -0.56000 -0.55145
-0.50957
-0.50832 -0.49518 -0.49304 -0.49304 -0.20908 -0.13421 -0.13421
-0.12397
-0.10020 -0.08944 -0.08435 0.02666 0.02666 0.03377
kpt# 31, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.5000 (reduced
coord)
-1.96908 -1.14248 -1.13909 -1.13909 -0.58649 -0.55809 -0.54652
-0.51286
-0.51286 -0.50980 -0.50510 -0.50436 -0.21188 -0.09244 -0.09046
-0.09046
-0.03177 -0.03177 -0.01983 0.00989 0.00989 0.04287
kpt# 32, nband= 22, wtk= 0.02500, kpt= 0.2500 0.0000 0.5000 (reduced
coord)
-1.96905 -1.14241 -1.14039 -1.13904 -0.58045 -0.55770 -0.54306
-0.51282
-0.51096 -0.51078 -0.50624 -0.49929 -0.22075 -0.11337 -0.08081
-0.08010
-0.05452 -0.04041 -0.03577 -0.00732 0.00764 0.03583
kpt# 33, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.5000 (reduced
coord)
-1.96901 -1.14232 -1.14169 -1.13899 -0.57735 -0.55304 -0.53921
-0.51279
-0.51176 -0.51121 -0.50520 -0.49541 -0.22768 -0.12267 -0.09782
-0.07249
-0.06218 -0.05484 -0.05177 -0.01183 0.01655 0.02825
kpt# 34, nband= 22, wtk= 0.02500, kpt= 0.2500 0.2500 0.5000 (reduced
coord)
-1.96901 -1.14234 -1.14034 -1.14033 -0.57287 -0.55946 -0.54448
-0.51200
-0.51087 -0.50685 -0.50152 -0.49676 -0.21756 -0.12088 -0.11234
-0.09924
-0.07316 -0.06039 -0.00455 0.00538 0.00822 0.01635
kpt# 35, nband= 22, wtk= 0.02500, kpt= 0.5000 0.2500 0.5000 (reduced
coord)
-1.96898 -1.14226 -1.14163 -1.14028 -0.56894 -0.55704 -0.54563
-0.51113
-0.50949 -0.50304 -0.49877 -0.49350 -0.21519 -0.13113 -0.12748
-0.11411
-0.09218 -0.06093 -0.03750 0.00974 0.00984 0.02931
kpt# 36, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-1.96894 -1.14218 -1.14157 -1.14157 -0.56042 -0.56042 -0.55019
-0.50932
-0.50831 -0.49483 -0.49226 -0.49226 -0.20416 -0.13792 -0.13792
-0.12528
-0.10016 -0.09878 -0.08921 0.03050 0.03050 0.03368
,Min el dens= 3.7883E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 5.5323E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.5111
,Max el dens= 1.3453E+00 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6222
, next max= 1.3184E+00 el/bohr^3 at reduced coord. 0.5000 0.5250 0.6222
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.3725780000E+00 7.3725780000E+00 7.8055760000E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
berryopt1 0
berryopt2 0
berryopt3 1
berryopt4 -1
bdberry1 0 0 0 0
bdberry2 0 0 0 0
bdberry3 1 22 0 0
bdberry4 0 0 0 0
diemac 4.00000000E+00
ecut 3.50000000E+01 Hartree
etotal1 -1.6612145793E+02
fcart1 -0.0000000000E-01 -0.0000000000E-01 -7.2190240862E-05
-0.0000000000E-01 -0.0000000000E-01 1.4585250012E-04
-0.0000000000E-01 -0.0000000000E-01 1.4269742329E-04
-0.0000000000E-01 -0.0000000000E-01 -1.0817984128E-04
-0.0000000000E-01 -0.0000000000E-01 -1.0817984128E-04
getden1 0
getden2 1
getden3 1
getden4 1
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
iscf1 5
iscf2 -2
iscf3 -2
iscf4 -2
istwfk1 2 0 3 0 0 7 0 0 0 0
0 0 4 0 5 0 0 9
istwfk2 2 0 3 0 0 7 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
4 0 5 0 0 9
istwfk3 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 1 0 1 0 0 0
0 1 0 1
istwfk4 1 0 1 0 0 1 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
1 0 1 0 0 1
ixc 2
jdtset 1 2 3 4
kberry1 0 0 0
kberry2 0 0 0
kberry3 0 0 1 0 0 -1
kberry4 0 0 0
kpt1 0.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
0.00000000E-01 0.00000000E-01 2.50000000E-01
2.50000000E-01 0.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt2 0.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
0.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 0.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 5.00000000E-01 1.00000000E-01
0.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 0.00000000E-01 2.00000000E-01
5.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
0.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 0.00000000E-01 3.00000000E-01
5.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 5.00000000E-01 3.00000000E-01
0.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 0.00000000E-01 4.00000000E-01
5.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 5.00000000E-01 4.00000000E-01
0.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt3 0.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
0.00000000E-01 2.50000000E-01 0.00000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 2.50000000E-01 0.00000000E-01
-2.50000000E-01 2.50000000E-01 0.00000000E-01
0.00000000E-01 5.00000000E-01 0.00000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
0.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 0.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E-01 1.00000000E-01
-2.50000000E-01 0.00000000E-01 1.00000000E-01
0.00000000E-01 2.50000000E-01 1.00000000E-01
2.50000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 2.50000000E-01 1.00000000E-01
-2.50000000E-01 2.50000000E-01 1.00000000E-01
0.00000000E-01 5.00000000E-01 1.00000000E-01
2.50000000E-01 5.00000000E-01 1.00000000E-01
5.00000000E-01 5.00000000E-01 1.00000000E-01
-2.50000000E-01 5.00000000E-01 1.00000000E-01
0.00000000E-01 -2.50000000E-01 1.00000000E-01
2.50000000E-01 -2.50000000E-01 1.00000000E-01
5.00000000E-01 -2.50000000E-01 1.00000000E-01
-2.50000000E-01 -2.50000000E-01 1.00000000E-01
0.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 0.00000000E-01 2.00000000E-01
5.00000000E-01 0.00000000E-01 2.00000000E-01
-2.50000000E-01 0.00000000E-01 2.00000000E-01
0.00000000E-01 2.50000000E-01 2.00000000E-01
2.50000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 2.50000000E-01 2.00000000E-01
-2.50000000E-01 2.50000000E-01 2.00000000E-01
0.00000000E-01 5.00000000E-01 2.00000000E-01
2.50000000E-01 5.00000000E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
-2.50000000E-01 5.00000000E-01 2.00000000E-01
0.00000000E-01 -2.50000000E-01 2.00000000E-01
2.50000000E-01 -2.50000000E-01 2.00000000E-01
5.00000000E-01 -2.50000000E-01 2.00000000E-01
-2.50000000E-01 -2.50000000E-01 2.00000000E-01
0.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 0.00000000E-01 3.00000000E-01
5.00000000E-01 0.00000000E-01 3.00000000E-01
-2.50000000E-01 0.00000000E-01 3.00000000E-01
0.00000000E-01 2.50000000E-01 3.00000000E-01
2.50000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 2.50000000E-01 3.00000000E-01
-2.50000000E-01 2.50000000E-01 3.00000000E-01
0.00000000E-01 5.00000000E-01 3.00000000E-01
2.50000000E-01 5.00000000E-01 3.00000000E-01
5.00000000E-01 5.00000000E-01 3.00000000E-01
-2.50000000E-01 5.00000000E-01 3.00000000E-01
0.00000000E-01 -2.50000000E-01 3.00000000E-01
2.50000000E-01 -2.50000000E-01 3.00000000E-01
5.00000000E-01 -2.50000000E-01 3.00000000E-01
-2.50000000E-01 -2.50000000E-01 3.00000000E-01
0.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 0.00000000E-01 4.00000000E-01
5.00000000E-01 0.00000000E-01 4.00000000E-01
-2.50000000E-01 0.00000000E-01 4.00000000E-01
0.00000000E-01 2.50000000E-01 4.00000000E-01
2.50000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 2.50000000E-01 4.00000000E-01
-2.50000000E-01 2.50000000E-01 4.00000000E-01
0.00000000E-01 5.00000000E-01 4.00000000E-01
2.50000000E-01 5.00000000E-01 4.00000000E-01
5.00000000E-01 5.00000000E-01 4.00000000E-01
-2.50000000E-01 5.00000000E-01 4.00000000E-01
0.00000000E-01 -2.50000000E-01 4.00000000E-01
2.50000000E-01 -2.50000000E-01 4.00000000E-01
5.00000000E-01 -2.50000000E-01 4.00000000E-01
-2.50000000E-01 -2.50000000E-01 4.00000000E-01
0.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E-01 5.00000000E-01
0.00000000E-01 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt4 0.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 2.50000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
0.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 0.00000000E-01 1.00000000E-01
5.00000000E-01 0.00000000E-01 1.00000000E-01
2.50000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 2.50000000E-01 1.00000000E-01
5.00000000E-01 5.00000000E-01 1.00000000E-01
0.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 0.00000000E-01 2.00000000E-01
5.00000000E-01 0.00000000E-01 2.00000000E-01
2.50000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 2.50000000E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
0.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 0.00000000E-01 3.00000000E-01
5.00000000E-01 0.00000000E-01 3.00000000E-01
2.50000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 2.50000000E-01 3.00000000E-01
5.00000000E-01 5.00000000E-01 3.00000000E-01
0.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 0.00000000E-01 4.00000000E-01
5.00000000E-01 0.00000000E-01 4.00000000E-01
2.50000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 2.50000000E-01 4.00000000E-01
5.00000000E-01 5.00000000E-01 4.00000000E-01
0.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 0.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 2.94903120E+01
kptopt1 1
kptopt2 1
kptopt3 2
kptopt4 1
kptrlatt1 4 0 0 0 4 0 0 0 4
kptrlatt2 4 0 0 0 4 0 0 0 10
kptrlatt3 4 0 0 0 4 0 0 0 10
kptrlatt4 4 0 0 0 4 0 0 0 10
P mkmem1 18
P mkmem2 36
P mkmem3 84
P mkmem4 36
natom 5
nband1 22
nband2 22
nband3 22
nband4 22
nberry1 1
nberry2 1
nberry3 2
nberry4 1
ndtset 4
ngfft 40 40 45
nkpt1 18
nkpt2 36
nkpt3 84
nkpt4 36
nstep 150
nsym 8
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
prtden1 1
prtden2 0
prtden3 0
prtden4 0
prtvol 3
spgroup 99
strten1 6.6966860509E-05 6.6966860509E-05 6.5799760306E-05
0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
tolwfr 1.00000000E-20
typat 1 2 3 3 3
wtk1 0.01563 0.06250 0.03125 0.06250 0.06250 0.01563
0.03125 0.12500 0.06250 0.12500 0.12500 0.03125
0.01563 0.06250 0.03125 0.06250 0.06250 0.01563
wtk2 0.00625 0.02500 0.01250 0.02500 0.02500 0.00625
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.00625 0.02500 0.01250 0.02500 0.02500 0.00625
wtk3 0.00625 0.01250 0.00625 0.01250 0.01250 0.01250
0.01250 0.00625 0.01250 0.00625 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.01250 0.01250 0.01250 0.01250
0.01250 0.01250 0.00625 0.01250 0.00625 0.01250
0.01250 0.01250 0.01250 0.00625 0.01250 0.00625
wtk4 0.00625 0.02500 0.01250 0.02500 0.02500 0.00625
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.01250 0.05000 0.02500 0.05000 0.05000 0.01250
0.00625 0.02500 0.01250 0.02500 0.02500 0.00625
xangst 0.0000000000E-01 0.0000000000E-01 -3.9310752625E-03
1.9507001312E+00 1.9507001312E+00 2.2269205898E+00
1.9507001312E+00 1.9507001312E+00 4.1899084886E-01
0.0000000000E-01 1.9507001312E+00 2.5596455120E+00
1.9507001312E+00 0.0000000000E-01 2.5596455120E+00
xcart 0.0000000000E-01 0.0000000000E-01 -7.4286556229E-03
3.6862890000E+00 3.6862890000E+00 4.2082700168E+00
3.6862890000E+00 3.6862890000E+00 7.9177795322E-01
0.0000000000E-01 3.6862890000E+00 4.8370289948E+00
3.6862890000E+00 0.0000000000E-01 4.8370289948E+00
xred 0.0000000000E-01 0.0000000000E-01 -9.5171139490E-04
5.0000000000E-01 5.0000000000E-01 5.3913638363E-01
5.0000000000E-01 5.0000000000E-01 1.0143747921E-01
0.0000000000E-01 5.0000000000E-01 6.1968892427E-01
5.0000000000E-01 0.0000000000E-01 6.1968892427E-01
znucl 82.00000 22.00000 8.00000
================================================================================
- Total cpu time (s,m,h): 4275.5 71.26 1.188
- Total wall clock time (s,m,h): 4275.5 71.26 1.188
- 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) 1868.703 43.7 1868.598 43.7 168003
- nonlop(apply) 940.194 22.0 940.184 22.0 168003
- projbd 410.396 9.6 410.335 9.6 242286
- nonlop(forces) 176.923 4.1 176.964 4.1 23364
- fourwf(den) 146.304 3.4 146.299 3.4 23364
- vtowfk(ssdiag) 119.506 2.8 119.491 2.8 -1
- getghc-other 29.468 0.7 29.543 0.7 -1
- status 26.120 0.6 26.145 0.6 25762
- 58 others 79.307 1.9 79.272 1.9
- subtotal 3796.921 88.8 3796.831 88.8
================================================================================
Calculation completed.
.Delivered 19 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4275.5 wall= 4275.5
ndtset 4
#SET 1 : SC run
prtden1 1
ngkpt1 4 4 4
kptopt1 1
#SET 2 : NSC run, using the symmetries => in the IZB
kptopt2 1
ngkpt2 4 4 15
iscf2 -2
getwfk2 1
getden2 1
#SET 3 : NSC run in the full BZ, used to compute the Berry phase
berryopt3 1
nberry3 2
bdberry3 1 22
kberry3 0 0 1
0 0 -1
kptopt3 2
ngkpt3 4 4 15
iscf3 -2
getwfk3 2
getden3 1
#SET 4 : NSC run in the full BZ, used to compute the Berry phase (berryopt -1)
berryopt4 -1
rfdir4 1 1 1
kptopt4 1
ngkpt4 4 4 10
iscf4 -2
getwfk4 2
getden4 1
#Common data
nshiftk 1
shiftk 0.0 0.0 0.0
ecut 35
nband 22
nbdbuf 0
iscf 5
ixc 2
nstep 150
diemac 4.0
tolwfr 1.0d-20
prtvol 3
acell 7.372578 7.372578 7.805576
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ntypat 3
znucl 82 22 8
natom 5
typat 1 2 3 3 3
xred 0.00000000000000D+00 0.00000000000000D+00 -0.95171139489662D-03
0.50000000000000D+00 0.50000000000000D+00 0.53913638362624D+00
0.50000000000000D+00 0.50000000000000D+00 0.10143747921022D+00
0.00000000000000D+00 0.50000000000000D+00 0.61968892427102D+00
0.50000000000000D+00 0.00000000000000D+00 0.61968892427102D+00
- Re: Spontaneous polarization in ABINIT, Anglade Pierre-Matthieu, 02/20/2007
- <Possible follow-up(s)>
- Re: Spontaneous polarization in ABINIT, Anglade Pierre-Matthieu, 02/20/2007
- Re: Re: Spontaneous polarization in ABINIT, yukihiro_okuno, 02/21/2007
- Re: [abinit-forum] Re: Re: Spontaneous polarization in ABINIT, Chol-Jun Yu, 02/22/2007
Archive powered by MHonArc 2.6.16.