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Re: Spontaneous polarization in ABINIT

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 22:49:47 +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=UTelRymbK6/49fcHyjtmNuW74buzl2gS/Jkbp09LgO7rh3obez4+FecDXTXrNzyGdYuhfUscWNo50sqrmcoA3tuNgyWnz90KeDNjKYkjCcYum0U2ju2ryogsBxy69FbcsTy+/9wAPtkEbYbVypOO6idcXM85bpYbxoJUo4O+QI8=

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 -> BS_FullBerry.in
- output file -> BS_FullBerry.out
- root for input files -> BS_FullBerryi
- root for output files -> BS_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 = 50 mkmem = 18 mpssoang= 4 mpw =
4765
mqgrid = 3001 natom = 5 nfft = 80000 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 49.062 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 28.794 Mbytes ; DEN or POT disk file : 0.612 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 = 50 mkmem = 36 mpssoang= 4 mpw =
4793
mqgrid = 3001 natom = 5 nfft = 80000 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 73.183 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 57.925 Mbytes ; DEN or POT disk file : 0.612 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 = 50 mkmem = 84 mpssoang= 4 mpw =
4805
mqgrid = 3001 natom = 5 nfft = 80000 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 153.636 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 135.495 Mbytes ; DEN or POT disk file : 0.612 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 = 50 mkmem = 36 mpssoang= 4 mpw =
4805
mqgrid = 3001 natom = 5 nfft = 80000 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 73.339 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 58.070 Mbytes ; DEN or POT disk file : 0.612 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 7.1816550000E+00 7.1816550000E+00 9.2700720000E+00 Bohr
amu 2.08980370E+02 4.49559100E+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 2.87266200E+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 50
nkpt1 18
nkpt2 36
nkpt3 84
nkpt4 36
nstep 100
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 -1.9878010532E-01
1.9001840809E+00 1.9001840809E+00 2.6026635207E+00
1.9001840809E+00 1.9001840809E+00 6.5647458477E-01
0.0000000000E-01 1.9001840809E+00 3.3802373556E+00
1.9001840809E+00 0.0000000000E-01 3.3802373556E+00
xcart 0.0000000000E-01 0.0000000000E-01 -3.7563995815E-01
3.5908275000E+00 3.5908275000E+00 4.9183212497E+00
3.5908275000E+00 3.5908275000E+00 1.2405571732E+00
0.0000000000E-01 3.5908275000E+00 6.3877228396E+00
3.5908275000E+00 0.0000000000E-01 6.3877228396E+00
xred 0.0000000000E-01 0.0000000000E-01 -4.0521795100E-02
5.0000000000E-01 5.0000000000E-01 5.3055912076E-01
5.0000000000E-01 5.0000000000E-01 1.3382389837E-01
0.0000000000E-01 5.0000000000E-01 6.8906938798E-01
5.0000000000E-01 0.0000000000E-01 6.8906938798E-01
znucl 83.00000 21.00000 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)= 7.1816550 0.0000000 0.0000000 G(1)= 0.1392437 0.0000000
0.0000000
R(2)= 0.0000000 7.1816550 0.0000000 G(2)= 0.0000000 0.1392437
0.0000000
R(3)= 0.0000000 0.0000000 9.2700720 G(3)= 0.0000000 0.0000000
0.1078740
Unit cell volume ucvol= 4.7811480E+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 50
ecut(hartree)= 35.000 => boxcut(ratio)= 2.02529

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is
../../PseudoPotentials/Opium-LDA/83-Bi.LDA.opt.fhi
- pspatm: opening atomic psp file
../../PseudoPotentials/Opium-LDA/83-Bi.LDA.opt.fhi
OPIUM generated Bi potential
83.00000 15.00000 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= 114.22881706
--- l ekb(1:nproj) -->
0 -1.025000
1 3.625181
2 -10.435735
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is
../../PseudoPotentials/Opium-LDA/21-Sc.LDA.opt.fhi
- pspatm: opening atomic psp file
../../PseudoPotentials/Opium-LDA/21-Sc.LDA.opt.fhi
OPIUM generated Sc potential
21.00000 11.00000 70131 znucl, zion, pspdat
6 2 3 3 1123 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm: epsatm= 27.55527916
--- l ekb(1:nproj) -->
0 -0.375000
1 -2.505979
2 -3.738550
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

6.72425574E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 22 bands with npw= 2403 for ikpt= 1
P newkpt: treating 22 bands with npw= 4727 for ikpt= 2
P newkpt: treating 22 bands with npw= 2372 for ikpt= 3
P newkpt: treating 22 bands with npw= 4730 for ikpt= 4
P newkpt: treating 22 bands with npw= 4736 for ikpt= 5
P newkpt: treating 22 bands with npw= 2350 for ikpt= 6
P newkpt: treating 22 bands with npw= 4765 for ikpt= 7
P newkpt: treating 22 bands with npw= 4742 for ikpt= 8
P newkpt: treating 22 bands with npw= 4706 for ikpt= 9
P newkpt: treating 22 bands with npw= 4715 for ikpt= 10
P newkpt: treating 22 bands with npw= 4734 for ikpt= 11
P newkpt: treating 22 bands with npw= 4728 for ikpt= 12
P newkpt: treating 22 bands with npw= 2372 for ikpt= 13
P newkpt: treating 22 bands with npw= 4736 for ikpt= 14
P newkpt: treating 22 bands with npw= 2368 for ikpt= 15
P newkpt: treating 22 bands with npw= 4730 for ikpt= 16
P newkpt: treating 22 bands with npw= 4712 for ikpt= 17
P newkpt: treating 22 bands with npw= 2348 for ikpt= 18

setup2: Arith. and geom. avg. npw (full set) are 4730.109 4730.080

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -160.50899743481 -1.605E+02 1.500E+00 1.798E+04 5.789E-01
5.789E-01
ETOT 2 -162.37845920873 -1.869E+00 1.015E+00 1.273E+04 1.183E+00
7.853E-01
ETOT 3 -163.72479075880 -1.346E+00 2.046E-01 3.552E+03 3.818E-01
4.035E-01
ETOT 4 -164.22983307452 -5.050E-01 2.401E-01 2.816E+03 2.545E-01
2.791E-01
ETOT 5 -164.36716058127 -1.373E-01 4.548E-02 4.495E+03 2.360E-01
3.636E-01
ETOT 6 -164.38104027462 -1.388E-02 6.463E-03 3.956E+03 7.784E-02
3.215E-01
ETOT 7 -164.12007478312 2.610E-01 6.444E-02 2.393E+03 5.086E-01
1.871E-01
ETOT 8 -164.92822032172 -8.081E-01 4.381E-02 3.109E+02 1.922E-01
1.053E-01
ETOT 9 -164.96652969144 -3.831E-02 6.158E-03 2.745E+02 1.269E-02
1.032E-01
ETOT 10 -164.98240786325 -1.588E-02 6.539E-03 1.560E+02 1.643E-01
6.324E-02
ETOT 11 -165.00444981865 -2.204E-02 1.098E-03 5.978E+01 3.947E-02
3.466E-02
ETOT 12 -165.00712521230 -2.675E-03 3.878E-04 5.258E+01 2.260E-02
1.983E-02
ETOT 13 -165.01403852592 -6.913E-03 5.558E-04 9.499E+00 3.066E-02
2.386E-02
ETOT 14 -165.01508085985 -1.042E-03 6.751E-05 3.196E+00 1.953E-02
4.333E-03
ETOT 15 -165.01564336796 -5.625E-04 4.043E-05 7.894E-01 5.066E-03
2.173E-03
ETOT 16 -165.01576384476 -1.205E-04 5.440E-06 3.526E-01 2.713E-03
1.752E-03
ETOT 17 -165.01579829795 -3.445E-05 6.580E-06 1.051E-01 1.600E-03
7.726E-04
ETOT 18 -165.01580382281 -5.525E-06 2.392E-06 4.087E-02 9.118E-04
1.150E-03
ETOT 19 -165.01580730785 -3.485E-06 7.574E-07 1.032E-02 1.372E-03
6.966E-04
ETOT 20 -165.01580793116 -6.233E-07 7.257E-07 6.123E-03 7.386E-04
5.672E-04
ETOT 21 -165.01580848698 -5.558E-07 9.887E-08 2.105E-03 6.100E-04
3.459E-04
ETOT 22 -165.01580861945 -1.325E-07 5.209E-08 4.566E-04 2.099E-04
1.359E-04
ETOT 23 -165.01580866914 -4.969E-08 7.924E-09 8.798E-05 6.021E-05
1.221E-04
ETOT 24 -165.01580867033 -1.191E-09 3.074E-09 5.656E-05 3.677E-05
1.262E-04
ETOT 25 -165.01580867082 -4.961E-10 5.386E-10 6.996E-05 1.566E-05
1.106E-04
ETOT 26 -165.01580867941 -8.585E-09 1.394E-09 2.177E-05 3.354E-05
9.945E-05
ETOT 27 -165.01580868131 -1.900E-09 2.136E-10 1.317E-05 1.687E-05
1.132E-04
ETOT 28 -165.01580868233 -1.024E-09 1.020E-10 3.441E-06 1.719E-05
9.876E-05
ETOT 29 -165.01580868254 -2.078E-10 4.173E-11 1.113E-06 3.337E-06
1.021E-04
ETOT 30 -165.01580868262 -7.751E-11 9.359E-12 3.871E-07 6.142E-06
1.031E-04
ETOT 31 -165.01580868262 -2.132E-12 2.436E-12 2.966E-07 1.145E-06
1.020E-04
ETOT 32 -165.01580868264 -2.103E-11 1.690E-12 6.229E-08 3.038E-06
1.050E-04
ETOT 33 -165.01580868264 -3.411E-12 7.705E-13 1.973E-08 1.044E-06
1.052E-04
ETOT 34 -165.01580868265 -2.160E-12 1.285E-13 6.081E-09 7.743E-07
1.050E-04
ETOT 35 -165.01580868265 6.821E-13 1.124E-13 2.226E-09 2.745E-07
1.049E-04
ETOT 36 -165.01580868265 3.126E-13 1.323E-14 2.814E-09 1.982E-07
1.049E-04
ETOT 37 -165.01580868265 2.274E-13 2.848E-14 8.462E-10 1.370E-07
1.050E-04
ETOT 38 -165.01580868265 -9.379E-13 6.977E-15 4.629E-10 1.434E-07
1.049E-04
ETOT 39 -165.01580868265 3.695E-13 4.191E-15 7.493E-11 1.868E-07
1.050E-04
ETOT 40 -165.01580868265 6.253E-13 2.135E-15 2.545E-11 3.905E-08
1.049E-04
ETOT 41 -165.01580868265 -7.958E-13 7.382E-16 1.005E-11 6.675E-08
1.050E-04
ETOT 42 -165.01580868265 3.695E-13 3.681E-16 4.261E-12 1.621E-08
1.050E-04
ETOT 43 -165.01580868265 -2.842E-13 1.571E-16 1.148E-12 9.198E-09
1.050E-04
ETOT 44 -165.01580868265 -2.842E-13 5.182E-17 4.928E-13 8.086E-09
1.050E-04
ETOT 45 -165.01580868265 -3.411E-13 2.892E-17 1.265E-13 6.483E-09
1.049E-04
ETOT 46 -165.01580868265 -1.990E-13 8.883E-18 5.005E-14 2.948E-09
1.050E-04
ETOT 47 -165.01580868265 1.023E-12 7.975E-18 1.029E-14 2.694E-09
1.050E-04
ETOT 48 -165.01580868265 -9.095E-13 1.242E-18 9.730E-15 7.232E-10
1.050E-04
ETOT 49 -165.01580868265 5.116E-13 7.681E-19 5.643E-15 8.172E-10
1.050E-04
ETOT 50 -165.01580868265 1.137E-13 2.119E-19 3.076E-15 9.785E-11
1.050E-04
ETOT 51 -165.01580868265 0.000E-01 1.425E-19 3.835E-15 9.222E-11
1.050E-04
ETOT 52 -165.01580868265 7.674E-13 4.035E-20 5.160E-15 2.265E-10
1.050E-04
ETOT 53 -165.01580868265 5.684E-14 1.978E-20 3.982E-15 9.207E-11
1.050E-04
ETOT 54 -165.01580868265 -2.842E-13 1.000E-20 1.410E-15 1.515E-10
1.050E-04

At SCF step 54 max residual= 1.00E-20 < tolwfr= 1.00E-20 =>converged.

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.94269529E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.94269529E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.10198324E-05 sigma(2 1)= 0.00000000E+00

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 5.2249E-21; max= 9.9996E-21
0.0000 0.0000 0.0000 1 9.70389E-21 kpt; spin; max resid(k); each
band:
6.22E-21 1.95E-21 5.03E-21 4.77E-21 4.99E-21 8.03E-21 1.93E-21 1.93E-21
8.62E-22 4.57E-21 6.87E-21 6.62E-21 4.77E-21 3.46E-21 3.50E-21 3.87E-21
9.70E-21 8.65E-21 8.24E-21 2.58E-21 3.11E-21 2.87E-21
0.2500 0.0000 0.0000 1 9.43959E-21 kpt; spin; max resid(k); each
band:
6.28E-21 5.12E-21 1.98E-21 7.21E-21 5.05E-21 5.62E-21 1.93E-21 1.77E-21
1.44E-21 4.40E-21 7.32E-21 6.12E-21 4.66E-21 4.89E-21 2.02E-21 5.73E-21
7.09E-21 2.56E-21 6.53E-21 9.44E-21 4.31E-21 8.99E-21
0.5000 0.0000 0.0000 1 9.87447E-21 kpt; spin; max resid(k); each
band:
6.77E-21 7.60E-21 1.93E-21 4.99E-21 6.43E-21 5.66E-21 1.94E-21 5.97E-21
2.65E-21 3.30E-21 8.41E-21 6.93E-21 5.31E-21 9.87E-21 2.57E-21 6.00E-21
5.61E-21 8.43E-21 6.06E-21 7.80E-21 4.34E-21 5.18E-21
0.2500 0.2500 0.0000 1 8.46621E-21 kpt; spin; max resid(k); each
band:
6.46E-21 3.13E-21 5.64E-21 2.08E-21 5.09E-21 5.61E-21 1.72E-21 6.06E-21
4.32E-21 5.25E-21 7.16E-21 8.47E-21 7.40E-21 4.43E-21 3.34E-21 7.26E-21
4.53E-21 7.74E-21 7.92E-21 3.02E-21 2.92E-21 2.38E-21
0.5000 0.2500 0.0000 1 9.00215E-21 kpt; spin; max resid(k); each
band:
6.78E-21 6.30E-21 4.86E-21 1.97E-21 6.33E-21 5.41E-21 1.68E-21 5.34E-21
4.66E-21 4.10E-21 7.83E-21 7.22E-21 4.78E-21 5.92E-21 8.31E-21 2.35E-21
3.62E-21 9.00E-21 2.63E-21 3.82E-21 4.14E-21 2.59E-21
0.5000 0.5000 0.0000 1 9.44938E-21 kpt; spin; max resid(k); each
band:
6.44E-21 6.13E-21 5.23E-21 1.85E-21 6.25E-21 6.25E-21 2.42E-21 4.75E-21
9.32E-22 7.70E-21 7.70E-21 5.72E-21 1.14E-21 7.81E-21 8.26E-21 5.49E-21
8.28E-21 2.85E-21 7.92E-21 8.51E-21 1.40E-21 9.45E-21
0.0000 0.0000 0.2500 1 9.87852E-21 kpt; spin; max resid(k); each
band:
6.15E-21 2.03E-21 5.95E-21 5.32E-21 5.04E-21 1.85E-21 1.92E-21 1.92E-21
1.01E-21 5.86E-21 7.02E-21 6.73E-21 5.08E-21 4.05E-21 4.07E-21 5.06E-21
9.79E-21 4.59E-21 9.85E-21 9.88E-21 2.98E-21 3.73E-21
0.2500 0.0000 0.2500 1 9.69630E-21 kpt; spin; max resid(k); each
band:
4.37E-21 4.76E-21 2.05E-21 5.05E-21 5.05E-21 5.59E-21 1.95E-21 1.79E-21
4.81E-21 5.30E-21 7.26E-21 6.45E-21 4.77E-21 5.42E-21 2.24E-21 7.20E-21
5.56E-21 4.68E-21 2.81E-21 9.70E-21 2.66E-21 3.08E-21
0.5000 0.0000 0.2500 1 8.73958E-21 kpt; spin; max resid(k); each
band:
4.29E-21 7.45E-21 1.97E-21 4.97E-21 6.42E-21 5.22E-21 1.96E-21 6.06E-21
2.66E-21 6.01E-21 8.19E-21 7.08E-21 7.81E-21 4.97E-21 5.99E-21 3.55E-21
8.74E-21 3.96E-21 3.41E-21 4.30E-21 8.69E-21 4.09E-21
0.2500 0.2500 0.2500 1 8.70821E-21 kpt; spin; max resid(k); each
band:
6.27E-21 4.31E-21 5.36E-21 2.01E-21 5.06E-21 5.61E-21 1.71E-21 6.01E-21
4.36E-21 5.00E-21 7.23E-21 8.42E-21 7.13E-21 6.66E-21 3.87E-21 5.12E-21
2.16E-21 7.78E-21 8.71E-21 5.91E-21 5.24E-21 4.99E-21
0.5000 0.2500 0.2500 1 7.91052E-21 kpt; spin; max resid(k); each
band:
6.71E-21 5.13E-21 4.20E-21 1.98E-21 6.32E-21 5.36E-21 1.66E-21 5.22E-21
5.14E-21 5.59E-21 7.84E-21 7.91E-21 3.04E-21 5.35E-21 5.43E-21 3.29E-21
6.47E-21 3.11E-21 5.76E-21 4.51E-21 7.54E-21 3.95E-21
0.5000 0.5000 0.2500 1 9.18892E-21 kpt; spin; max resid(k); each
band:
6.25E-21 5.28E-21 5.49E-21 1.88E-21 6.21E-21 6.22E-21 2.54E-21 4.71E-21
1.01E-21 7.77E-21 7.76E-21 7.46E-21 1.69E-21 7.29E-21 6.94E-21 3.42E-21
8.55E-21 5.83E-21 6.10E-21 3.19E-21 4.63E-21 9.19E-21
0.0000 0.0000 0.5000 1 9.32455E-21 kpt; spin; max resid(k); each
band:
6.19E-21 2.13E-21 6.47E-21 7.53E-21 4.79E-21 1.85E-21 1.91E-21 1.91E-21
8.12E-22 9.32E-21 6.99E-21 6.78E-21 5.01E-21 3.64E-21 3.63E-21 8.73E-21
4.72E-21 2.57E-21 2.99E-21 8.75E-21 6.34E-21 7.39E-21
0.2500 0.0000 0.5000 1 8.93072E-21 kpt; spin; max resid(k); each
band:
6.69E-21 8.50E-21 4.02E-21 5.17E-21 5.07E-21 5.56E-21 1.95E-21 1.52E-21
1.43E-21 8.93E-21 7.17E-21 6.73E-21 4.97E-21 5.21E-21 3.17E-21 8.23E-21
4.34E-21 7.17E-21 2.82E-21 8.53E-21 8.50E-21 6.02E-21
0.5000 0.0000 0.5000 1 9.99961E-21 kpt; spin; max resid(k); each
band:
4.26E-21 7.57E-21 1.99E-21 4.62E-21 6.41E-21 5.21E-21 2.00E-21 1.97E-21
5.09E-21 8.15E-21 7.87E-21 4.98E-21 7.85E-21 4.74E-21 5.27E-21 3.15E-21
5.05E-21 4.15E-21 6.37E-21 5.09E-21 1.00E-20 9.75E-21
0.2500 0.2500 0.5000 1 9.89570E-21 kpt; spin; max resid(k); each
band:
5.81E-21 4.61E-21 4.43E-21 4.48E-21 5.03E-21 5.61E-21 1.70E-21 5.97E-21
4.96E-21 8.79E-21 7.17E-21 7.26E-21 4.76E-21 5.20E-21 3.68E-21 3.90E-21
5.32E-21 4.35E-21 6.97E-21 9.90E-21 4.09E-21 4.29E-21
0.5000 0.2500 0.5000 1 9.34669E-21 kpt; spin; max resid(k); each
band:
4.32E-21 4.90E-21 4.34E-21 1.98E-21 6.31E-21 5.31E-21 1.64E-21 5.56E-21
4.93E-21 7.96E-21 7.55E-21 8.26E-21 3.46E-21 5.18E-21 4.83E-21 3.42E-21
7.91E-21 4.14E-21 9.35E-21 3.93E-21 5.03E-21 4.04E-21
0.5000 0.5000 0.5000 1 9.24045E-21 kpt; spin; max resid(k); each
band:
6.09E-21 5.08E-21 5.14E-21 1.91E-21 6.19E-21 6.20E-21 2.62E-21 4.56E-21
1.58E-21 7.25E-21 7.73E-21 7.27E-21 2.30E-21 7.56E-21 6.17E-21 7.26E-21
2.96E-21 6.35E-21 4.65E-21 5.27E-21 9.24E-21 6.46E-21
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.040521795100
0.500000000000 0.500000000000 0.530559120758
0.500000000000 0.500000000000 0.133823898372
0.000000000000 0.500000000000 0.689069387980
0.500000000000 0.000000000000 0.689069387980
rms dE/dt= 2.8553E-04; max dE/dt= 2.7794E-04; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000050686043
2 0.000000000000 0.000000000000 0.000277940593
3 0.000000000000 0.000000000000 -0.001005738974
4 0.000000000000 0.000000000000 0.000256461553
5 0.000000000000 0.000000000000 0.000256461553

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.19878010531831
2 1.90018408091394 1.90018408091394 2.60266352072630
3 1.90018408091394 1.90018408091394 0.65647458476943
4 0.00000000000000 1.90018408091394 3.38023735560930
5 1.90018408091394 0.00000000000000 3.38023735560930

cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000901005827
2 -0.00000000000000 -0.00000000000000 -0.00003352492186
3 -0.00000000000000 -0.00000000000000 0.00010495076278
4 -0.00000000000000 -0.00000000000000 -0.00003120789132
5 -0.00000000000000 -0.00000000000000 -0.00003120789132
frms,max,avg= 3.0732859E-05 1.0495076E-04 0.000E+00 0.000E+00 3.542E-06
h/b

cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00046331579492
2 -0.00000000000000 -0.00000000000000 -0.00172392068368
3 -0.00000000000000 -0.00000000000000 0.00539678486000
4 -0.00000000000000 -0.00000000000000 -0.00160477419070
5 -0.00000000000000 -0.00000000000000 -0.00160477419070
frms,max,avg= 1.5803470E-03 5.3967849E-03 0.000E+00 0.000E+00 1.822E-04
e/A
length scales= 7.181655000000 7.181655000000 9.270072000000 bohr
= 3.800368161828 3.800368161828 4.905510844875 angstroms
Fermi (or HOMO) energy (hartree) = 0.01268 Average Vxc (hartree)=
-0.40863
Eigenvalues (hartree) for nkpt= 18 k points:
kpt# 1, nband= 22, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.67617 -0.93073 -0.92802 -0.92802 -0.80583 -0.80324 -0.80246
-0.80246
-0.79848 -0.64791 -0.57906 -0.54177 -0.30250 -0.14530 -0.14530
-0.10438
-0.07400 -0.04931 -0.04931 -0.02738 -0.02738 -0.01953
kpt# 2, nband= 22, wtk= 0.06250, kpt= 0.2500 0.0000 0.0000 (reduced
coord)
-1.67604 -0.93294 -0.92966 -0.92788 -0.80534 -0.80339 -0.80242
-0.80239
-0.79885 -0.63303 -0.58197 -0.54005 -0.31868 -0.14290 -0.13561
-0.10820
-0.07868 -0.06184 -0.05491 -0.02947 -0.02175 -0.01672
kpt# 3, nband= 22, wtk= 0.03125, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-1.67591 -0.93659 -0.92968 -0.92774 -0.80595 -0.80354 -0.80239
-0.80117
-0.79921 -0.60400 -0.59964 -0.53834 -0.33292 -0.13703 -0.12014
-0.10778
-0.08686 -0.08379 -0.07449 -0.02557 -0.02040 0.01268
kpt# 4, nband= 22, wtk= 0.06250, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-1.67591 -0.93313 -0.93216 -0.92877 -0.80498 -0.80416 -0.80246
-0.80135
-0.79939 -0.61947 -0.58109 -0.53889 -0.33344 -0.15085 -0.13052
-0.10729
-0.08918 -0.06675 -0.05894 -0.02723 -0.01796 -0.00766
kpt# 5, nband= 22, wtk= 0.06250, kpt= 0.5000 0.2500 0.0000 (reduced
coord)
-1.67578 -0.93637 -0.93248 -0.92862 -0.80573 -0.80435 -0.80221
-0.80006
-0.79993 -0.59406 -0.59202 -0.53790 -0.34831 -0.15105 -0.13057
-0.11374
-0.07657 -0.07011 -0.04454 -0.04396 -0.02857 -0.01838
kpt# 6, nband= 22, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-1.67566 -0.93616 -0.93616 -0.92847 -0.80554 -0.80554 -0.80182
-0.80063
-0.79874 -0.58334 -0.58334 -0.53832 -0.36669 -0.12551 -0.12551
-0.12536
-0.11183 -0.07160 -0.05166 -0.05166 -0.02039 -0.01597
kpt# 7, nband= 22, wtk= 0.03125, kpt= 0.0000 0.0000 0.2500 (reduced
coord)
-1.67617 -0.93117 -0.92802 -0.92802 -0.80581 -0.80317 -0.80245
-0.80245
-0.79848 -0.64509 -0.57908 -0.54328 -0.30782 -0.14739 -0.14739
-0.08848
-0.07516 -0.04701 -0.04701 -0.02902 -0.02525 -0.02525
kpt# 8, nband= 22, wtk= 0.12500, kpt= 0.2500 0.0000 0.2500 (reduced
coord)
-1.67604 -0.93300 -0.92993 -0.92788 -0.80538 -0.80341 -0.80243
-0.80236
-0.79885 -0.63063 -0.58186 -0.54077 -0.32143 -0.14905 -0.13673
-0.10291
-0.07865 -0.06316 -0.05645 -0.02530 -0.02440 -0.01379
kpt# 9, nband= 22, wtk= 0.06250, kpt= 0.5000 0.0000 0.2500 (reduced
coord)
-1.67591 -0.93654 -0.92998 -0.92773 -0.80616 -0.80352 -0.80241
-0.80115
-0.79923 -0.60177 -0.59960 -0.53827 -0.33372 -0.14513 -0.11885
-0.11853
-0.08859 -0.08802 -0.05683 -0.02710 -0.01986 0.00608
kpt# 10, nband= 22, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced
coord)
-1.67591 -0.93319 -0.93216 -0.92902 -0.80496 -0.80427 -0.80240
-0.80135
-0.79936 -0.61757 -0.58105 -0.53882 -0.33386 -0.15973 -0.13840
-0.11114
-0.08199 -0.06461 -0.05080 -0.02669 -0.02202 -0.00879
kpt# 11, nband= 22, wtk= 0.12500, kpt= 0.5000 0.2500 0.2500 (reduced
coord)
-1.67578 -0.93636 -0.93252 -0.92891 -0.80581 -0.80433 -0.80215
-0.80006
-0.79986 -0.59274 -0.59198 -0.53699 -0.34711 -0.16216 -0.14029
-0.12013
-0.06989 -0.06792 -0.04480 -0.03692 -0.02811 -0.02228
kpt# 12, nband= 22, wtk= 0.03125, kpt= 0.5000 0.5000 0.2500 (reduced
coord)
-1.67565 -0.93618 -0.93618 -0.92882 -0.80548 -0.80548 -0.80176
-0.80050
-0.79873 -0.58333 -0.58333 -0.53615 -0.36432 -0.13627 -0.13627
-0.13169
-0.12782 -0.07156 -0.03493 -0.03493 -0.02835 -0.01602
kpt# 13, nband= 22, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced
coord)
-1.67616 -0.93159 -0.92803 -0.92803 -0.80579 -0.80310 -0.80244
-0.80244
-0.79848 -0.64213 -0.57911 -0.54496 -0.31258 -0.14939 -0.14939
-0.07636
-0.07336 -0.04474 -0.04474 -0.03258 -0.02314 -0.02314
kpt# 14, nband= 22, wtk= 0.06250, kpt= 0.2500 0.0000 0.5000 (reduced
coord)
-1.67603 -0.93309 -0.93018 -0.92787 -0.80543 -0.80343 -0.80244
-0.80233
-0.79886 -0.62816 -0.58174 -0.54158 -0.32403 -0.15443 -0.13785
-0.09788
-0.07888 -0.06383 -0.06071 -0.02849 -0.01993 -0.00745
kpt# 15, nband= 22, wtk= 0.03125, kpt= 0.5000 0.0000 0.5000 (reduced
coord)
-1.67590 -0.93650 -0.93027 -0.92771 -0.80637 -0.80349 -0.80243
-0.80112
-0.79924 -0.59956 -0.59949 -0.53823 -0.33451 -0.15271 -0.12561
-0.11689
-0.09167 -0.09046 -0.04214 -0.03318 -0.01476 -0.00143
kpt# 16, nband= 22, wtk= 0.06250, kpt= 0.2500 0.2500 0.5000 (reduced
coord)
-1.67591 -0.93327 -0.93216 -0.92926 -0.80493 -0.80437 -0.80234
-0.80135
-0.79933 -0.61564 -0.58101 -0.53878 -0.33429 -0.16618 -0.14472
-0.11607
-0.07886 -0.06409 -0.04335 -0.02543 -0.02369 -0.00902
kpt# 17, nband= 22, wtk= 0.06250, kpt= 0.5000 0.2500 0.5000 (reduced
coord)
-1.67578 -0.93634 -0.93256 -0.92919 -0.80588 -0.80431 -0.80210
-0.80006
-0.79980 -0.59194 -0.59143 -0.53603 -0.34587 -0.17087 -0.14840
-0.12624
-0.07196 -0.06745 -0.04395 -0.03325 -0.02148 -0.02106
kpt# 18, nband= 22, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-1.67565 -0.93619 -0.93619 -0.92916 -0.80543 -0.80543 -0.80170
-0.80036
-0.79873 -0.58331 -0.58331 -0.53393 -0.36180 -0.14439 -0.14439
-0.14180
-0.13832 -0.07150 -0.03440 -0.02049 -0.02049 -0.01605

,Min el dens= 9.7984E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9600
, next min= 2.6378E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.4400
,Max el dens= 1.0622E+00 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6000
, next max= 1.0494E+00 el/bohr^3 at reduced coord. 0.5000 0.5250 0.6000

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 8.93831731346906E+01
Hartree energy = 3.99032566904002E+01
XC energy = -2.44132785960066E+01
Ewald energy = -1.24319319039314E+02
PspCore energy = 1.40641030055308E+01
Loc. psp. energy= -9.24638938291397E+01
NL psp energy= -6.71698500488066E+01
>>>>>>>>> Etotal= -1.65015808682645E+02

Other information on the energy :
Total energy(eV)= -4.49030861864190E+03 ; Band energy (Ha)=
-2.2444054941E+01
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.94269529E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.94269529E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.10198324E-05 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -1.7640E+00
GPa]
- sigma(1 1)= 1.74840109E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.74840109E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.79526522E+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)= 7.1816550 0.0000000 0.0000000 G(1)= 0.1392437 0.0000000
0.0000000
R(2)= 0.0000000 7.1816550 0.0000000 G(2)= 0.0000000 0.1392437
0.0000000
R(3)= 0.0000000 0.0000000 9.2700720 G(3)= 0.0000000 0.0000000
0.1078740
Unit cell volume ucvol= 4.7811480E+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 50
ecut(hartree)= 35.000 => boxcut(ratio)= 2.02529
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file BS_FullBerryo_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 2403, make ikpt,npw= 1 2403
- newkpt: read input wf with ikpt,npw= 2 4727, make ikpt,npw= 2 4727
- newkpt: read input wf with ikpt,npw= 3 2372, make ikpt,npw= 3 2372
- newkpt: read input wf with ikpt,npw= 4 4730, make ikpt,npw= 4 4730
- newkpt: read input wf with ikpt,npw= 5 4736, make ikpt,npw= 5 4736
- newkpt: read input wf with ikpt,npw= 6 2350, make ikpt,npw= 6 2350
- newkpt: read input wf with ikpt,npw= 7 4793, make ikpt,npw= 7 4793
- newkpt: read input wf with ikpt,npw= 8 4737, make ikpt,npw= 8 4737
- newkpt: read input wf with ikpt,npw= 9 4718, make ikpt,npw= 9 4718
- newkpt: read input wf with ikpt,npw= 10 4735, make ikpt,npw= 10 4735
- newkpt: read input wf with ikpt,npw= 11 4724, make ikpt,npw= 11 4724
- newkpt: read input wf with ikpt,npw= 12 4704, make ikpt,npw= 12 4704
- newkpt: read input wf with ikpt,npw= 13 4757, make ikpt,npw= 13 4757
- newkpt: read input wf with ikpt,npw= 14 4731, make ikpt,npw= 14 4731
- newkpt: read input wf with ikpt,npw= 15 4694, make ikpt,npw= 15 4694
- newkpt: read input wf with ikpt,npw= 16 4733, make ikpt,npw= 16 4733
- newkpt: read input wf with ikpt,npw= 17 4724, make ikpt,npw= 17 4724
- newkpt: read input wf with ikpt,npw= 18 4724, make ikpt,npw= 18 4724
- newkpt: read input wf with ikpt,npw= 19 4733, make ikpt,npw= 19 4733
- newkpt: read input wf with ikpt,npw= 20 4734, make ikpt,npw= 20 4734
- newkpt: read input wf with ikpt,npw= 21 4706, make ikpt,npw= 21 4706
- newkpt: read input wf with ikpt,npw= 22 4724, make ikpt,npw= 22 4724
- newkpt: read input wf with ikpt,npw= 23 4726, make ikpt,npw= 23 4726
- newkpt: read input wf with ikpt,npw= 24 4720, make ikpt,npw= 24 4720
- newkpt: read input wf with ikpt,npw= 25 4736, make ikpt,npw= 25 4736
- newkpt: read input wf with ikpt,npw= 26 4724, make ikpt,npw= 26 4724
- newkpt: read input wf with ikpt,npw= 27 4724, make ikpt,npw= 27 4724
- newkpt: read input wf with ikpt,npw= 28 4731, make ikpt,npw= 28 4731
- newkpt: read input wf with ikpt,npw= 29 4718, make ikpt,npw= 29 4718
- newkpt: read input wf with ikpt,npw= 30 4732, make ikpt,npw= 30 4732
- newkpt: read input wf with ikpt,npw= 31 2372, make ikpt,npw= 31 2372
- newkpt: read input wf with ikpt,npw= 32 4736, make ikpt,npw= 32 4736
- newkpt: read input wf with ikpt,npw= 33 2368, make ikpt,npw= 33 2368
- newkpt: read input wf with ikpt,npw= 34 4730, make ikpt,npw= 34 4730
- newkpt: read input wf with ikpt,npw= 35 4712, make ikpt,npw= 35 4712
- newkpt: read input wf with ikpt,npw= 36 2348, make ikpt,npw= 36 2348

================================================================================
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and
eigenvalues=
6.04E-21 5.07E-21 8.15E-21 6.49E-21 4.31E-21 3.68E-21 3.68E-21
3.68E-21
1.72E-21 2.44E-21 3.79E-21 4.18E-21 5.92E-21 8.90E-21 1.52E-21
6.09E-21
4.93E-21 9.23E-21 3.62E-21 6.32E-21 5.32E-21 7.95E-21
-1.6762E+00 -9.3073E-01 -9.2802E-01 -9.2802E-01 -8.0583E-01 -8.0324E-01
-8.0246E-01 -8.0246E-01 -7.9848E-01 -6.4791E-01 -5.7906E-01 -5.4177E-01
-3.0250E-01 -1.4530E-01 -1.4530E-01 -1.0438E-01 -7.3995E-02 -4.9309E-02
-4.9309E-02 -2.7381E-02 -2.7381E-02 -1.9529E-02
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and
eigenvalues=
7.85E-21 8.94E-21 5.16E-21 6.14E-21 4.85E-21 6.03E-21 3.72E-21
2.65E-21
2.07E-21 2.09E-21 3.11E-21 1.49E-21 5.23E-21 5.12E-21 8.75E-21
8.41E-21
4.62E-21 7.86E-21 3.65E-21 6.06E-21 4.04E-21 8.83E-21
-1.6760E+00 -9.3294E-01 -9.2966E-01 -9.2788E-01 -8.0534E-01 -8.0339E-01
-8.0242E-01 -8.0239E-01 -7.9885E-01 -6.3303E-01 -5.8197E-01 -5.4005E-01
-3.1868E-01 -1.4290E-01 -1.3561E-01 -1.0820E-01 -7.8678E-02 -6.1843E-02
-5.4907E-02 -2.9466E-02 -2.1753E-02 -1.6722E-02
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and
eigenvalues=
2.57E-21 7.47E-21 5.07E-21 8.04E-21 3.49E-21 5.04E-21 3.80E-21
2.38E-21
3.13E-21 1.91E-21 8.03E-21 7.13E-21 4.14E-21 5.04E-21 6.36E-21
4.27E-21
2.21E-21 9.65E-21 6.03E-21 5.79E-21 7.11E-21 6.90E-21
-1.6759E+00 -9.3659E-01 -9.2968E-01 -9.2774E-01 -8.0595E-01 -8.0354E-01
-8.0239E-01 -8.0117E-01 -7.9921E-01 -6.0400E-01 -5.9964E-01 -5.3834E-01
-3.3292E-01 -1.3703E-01 -1.2014E-01 -1.0778E-01 -8.6859E-02 -8.3794E-02
-7.4489E-02 -2.5567E-02 -2.0400E-02 1.2684E-02
Non-SCF case, kpt 4 ( 0.25000 0.25000 0.00000), residuals and
eigenvalues=
9.38E-21 4.55E-21 9.24E-21 5.32E-21 5.47E-21 7.06E-21 2.70E-21
3.33E-21
3.63E-21 4.01E-21 3.02E-21 2.54E-21 3.19E-21 7.38E-21 4.55E-21
7.63E-21
4.92E-21 3.68E-21 7.74E-21 5.88E-21 7.56E-21 8.46E-21
-1.6759E+00 -9.3313E-01 -9.3216E-01 -9.2877E-01 -8.0498E-01 -8.0416E-01
-8.0246E-01 -8.0135E-01 -7.9939E-01 -6.1947E-01 -5.8109E-01 -5.3889E-01
-3.3344E-01 -1.5085E-01 -1.3052E-01 -1.0729E-01 -8.9178E-02 -6.6749E-02
-5.8938E-02 -2.7234E-02 -1.7961E-02 -7.6641E-03
Non-SCF case, kpt 5 ( 0.50000 0.25000 0.00000), residuals and
eigenvalues=
2.62E-21 7.84E-21 6.07E-21 5.13E-21 3.18E-21 6.40E-21 2.75E-21
1.77E-21
3.59E-21 4.08E-21 6.27E-21 5.40E-21 3.56E-21 4.02E-21 2.06E-21
6.23E-21
6.68E-21 6.26E-21 5.77E-21 8.07E-21 6.73E-21 7.18E-21
-1.6758E+00 -9.3637E-01 -9.3248E-01 -9.2862E-01 -8.0573E-01 -8.0435E-01
-8.0221E-01 -8.0006E-01 -7.9993E-01 -5.9406E-01 -5.9202E-01 -5.3790E-01
-3.4831E-01 -1.5105E-01 -1.3057E-01 -1.1374E-01 -7.6567E-02 -7.0113E-02
-4.4540E-02 -4.3956E-02 -2.8572E-02 -1.8377E-02
Non-SCF case, kpt 6 ( 0.50000 0.50000 0.00000), residuals and
eigenvalues=
9.20E-21 7.29E-21 6.84E-21 4.95E-21 3.11E-21 3.12E-21 4.54E-21
3.66E-21
2.12E-21 3.96E-21 3.96E-21 5.44E-21 6.17E-21 3.24E-21 3.11E-21
2.28E-21
3.68E-21 6.41E-21 5.29E-21 5.20E-21 5.49E-21 9.62E-21
-1.6757E+00 -9.3616E-01 -9.3616E-01 -9.2847E-01 -8.0554E-01 -8.0554E-01
-8.0182E-01 -8.0063E-01 -7.9874E-01 -5.8334E-01 -5.8334E-01 -5.3832E-01
-3.6669E-01 -1.2551E-01 -1.2551E-01 -1.2536E-01 -1.1183E-01 -7.1599E-02
-5.1656E-02 -5.1656E-02 -2.0395E-02 -1.5965E-02
Non-SCF case, kpt 7 ( 0.00000 0.00000 0.10000), residuals and
eigenvalues=
7.98E-21 8.53E-21 6.64E-21 9.53E-21 6.93E-21 4.07E-21 4.96E-21
5.36E-21
3.96E-21 3.67E-21 9.27E-21 8.56E-21 5.92E-21 9.99E-21 5.86E-21
9.54E-21
6.51E-21 6.37E-21 9.84E-21 6.32E-21 8.75E-21 7.33E-21
-1.6762E+00 -9.3082E-01 -9.2802E-01 -9.2802E-01 -8.0582E-01 -8.0323E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4738E-01 -5.7906E-01 -5.4205E-01
-3.0357E-01 -1.4570E-01 -1.4570E-01 -1.0138E-01 -7.4208E-02 -4.8867E-02
-4.8867E-02 -2.6976E-02 -2.6976E-02 -2.1573E-02
Non-SCF case, kpt 8 ( 0.25000 0.00000 0.10000), residuals and
eigenvalues=
6.71E-21 5.27E-21 7.73E-21 7.15E-21 6.37E-21 2.61E-21 4.16E-21
7.93E-21
2.74E-21 9.09E-21 4.60E-21 4.88E-21 8.71E-21 6.64E-21 8.10E-21
6.39E-21
7.16E-21 6.04E-21 8.53E-21 3.61E-21 9.21E-21 5.91E-21
-1.6760E+00 -9.3295E-01 -9.2971E-01 -9.2788E-01 -8.0535E-01 -8.0339E-01
-8.0242E-01 -8.0238E-01 -7.9885E-01 -6.3258E-01 -5.8195E-01 -5.4018E-01
-3.1922E-01 -1.4417E-01 -1.3582E-01 -1.0711E-01 -7.8668E-02 -6.2164E-02
-5.5076E-02 -2.8437E-02 -2.1145E-02 -1.7691E-02
Non-SCF case, kpt 9 ( 0.50000 0.00000 0.10000), residuals and
eigenvalues=
3.17E-21 5.15E-21 6.58E-21 8.89E-21 2.91E-21 6.84E-21 2.92E-21
7.24E-21
8.01E-21 9.18E-21 9.99E-21 8.16E-21 4.60E-21 9.14E-21 4.47E-21
4.62E-21
7.22E-21 9.58E-21 5.78E-21 6.73E-21 9.72E-21 7.36E-21
-1.6759E+00 -9.3658E-01 -9.2974E-01 -9.2774E-01 -8.0599E-01 -8.0354E-01
-8.0239E-01 -8.0117E-01 -7.9921E-01 -6.0358E-01 -5.9963E-01 -5.3832E-01
-3.3307E-01 -1.3862E-01 -1.1983E-01 -1.1061E-01 -8.7179E-02 -8.4656E-02
-7.0456E-02 -2.4413E-02 -2.1709E-02 1.1458E-02
Non-SCF case, kpt 10 ( 0.25000 0.25000 0.10000), residuals and
eigenvalues=
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21
8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21
7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.62E-21
-1.6759E+00 -9.3314E-01 -9.3216E-01 -9.2882E-01 -8.0498E-01 -8.0418E-01
-8.0245E-01 -8.0135E-01 -7.9939E-01 -6.1911E-01 -5.8108E-01 -5.3887E-01
-3.3352E-01 -1.5285E-01 -1.3220E-01 -1.0780E-01 -8.7552E-02 -6.5989E-02
-5.7531E-02 -2.7173E-02 -1.8869E-02 -8.0129E-03
Non-SCF case, kpt 11 ( 0.50000 0.25000 0.10000), residuals and
eigenvalues=
2.23E-21 5.20E-21 4.39E-21 9.14E-21 7.85E-21 8.11E-21 2.87E-21
9.51E-21
7.88E-21 9.32E-21 9.09E-21 9.17E-21 2.68E-21 7.94E-21 6.86E-21
8.42E-21
9.61E-21 4.20E-21 5.33E-21 6.78E-21 7.99E-21 7.90E-21
-1.6758E+00 -9.3637E-01 -9.3249E-01 -9.2868E-01 -8.0575E-01 -8.0434E-01
-8.0220E-01 -8.0006E-01 -7.9992E-01 -5.9381E-01 -5.9201E-01 -5.3773E-01
-3.4809E-01 -1.5346E-01 -1.3260E-01 -1.1501E-01 -7.4465E-02 -6.9420E-02
-4.4217E-02 -4.3004E-02 -2.9080E-02 -1.9328E-02
Non-SCF case, kpt 12 ( 0.50000 0.50000 0.10000), residuals and
eigenvalues=
5.18E-21 5.41E-21 2.68E-21 3.14E-21 2.46E-21 2.42E-21 6.17E-21
2.12E-21
5.33E-21 8.80E-21 7.93E-21 7.43E-21 7.82E-21 9.57E-21 7.91E-21
3.92E-21
7.24E-21 9.28E-21 8.95E-21 8.47E-21 7.33E-21 5.25E-21
-1.6757E+00 -9.3617E-01 -9.3617E-01 -9.2853E-01 -8.0553E-01 -8.0553E-01
-8.0181E-01 -8.0061E-01 -7.9874E-01 -5.8334E-01 -5.8334E-01 -5.3791E-01
-3.6625E-01 -1.2788E-01 -1.2788E-01 -1.2655E-01 -1.1509E-01 -7.1599E-02
-4.8162E-02 -4.8162E-02 -2.2083E-02 -1.5985E-02
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.20000), residuals and
eigenvalues=
7.92E-21 6.81E-21 5.53E-21 3.23E-21 5.00E-21 5.49E-21 6.28E-21
9.55E-21
4.88E-21 6.57E-21 8.49E-21 5.95E-21 7.91E-21 8.27E-21 9.27E-21
7.93E-21
3.71E-21 6.50E-21 7.50E-21 4.48E-21 9.09E-21 9.98E-21
-1.6762E+00 -9.3103E-01 -9.2802E-01 -9.2802E-01 -8.0581E-01 -8.0319E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4597E-01 -5.7907E-01 -5.4280E-01
-3.0624E-01 -1.4675E-01 -1.4675E-01 -9.3431E-02 -7.4786E-02 -4.7713E-02
-4.7713E-02 -2.6434E-02 -2.5900E-02 -2.5900E-02
Non-SCF case, kpt 14 ( 0.25000 0.00000 0.20000), residuals and
eigenvalues=
8.56E-21 5.87E-21 6.04E-21 3.66E-21 3.61E-21 6.16E-21 3.81E-21
3.30E-21
7.51E-21 8.07E-21 6.95E-21 5.08E-21 8.77E-21 7.87E-21 8.60E-21
6.62E-21
8.20E-21 4.92E-21 6.30E-21 5.69E-21 3.27E-21 6.61E-21
-1.6760E+00 -9.3298E-01 -9.2985E-01 -9.2788E-01 -8.0537E-01 -8.0340E-01
-8.0243E-01 -8.0237E-01 -7.9885E-01 -6.3138E-01 -5.8189E-01 -5.4053E-01
-3.2060E-01 -1.4726E-01 -1.3638E-01 -1.0446E-01 -7.8639E-02 -6.2839E-02
-5.5763E-02 -2.5882E-02 -2.3494E-02 -1.5752E-02
Non-SCF case, kpt 15 ( 0.50000 0.00000 0.20000), residuals and
eigenvalues=
3.86E-21 5.42E-21 5.06E-21 7.23E-21 3.69E-21 4.15E-21 5.31E-21
9.88E-21
8.57E-21 5.63E-21 5.93E-21 8.64E-21 8.22E-21 9.13E-21 9.67E-21
7.41E-21
6.37E-21 5.60E-21 8.20E-21 7.94E-21 6.14E-21 7.42E-21
-1.6759E+00 -9.3655E-01 -9.2989E-01 -9.2773E-01 -8.0610E-01 -8.0353E-01
-8.0240E-01 -8.0115E-01 -7.9922E-01 -6.0246E-01 -5.9961E-01 -5.3829E-01
-3.3347E-01 -1.4268E-01 -1.1902E-01 -1.1616E-01 -8.8037E-02 -8.6785E-02
-6.1641E-02 -2.5077E-02 -2.1544E-02 8.1729E-03
Non-SCF case, kpt 16 ( 0.25000 0.25000 0.20000), residuals and
eigenvalues=
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21
6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21
8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
-1.6759E+00 -9.3317E-01 -9.3216E-01 -9.2895E-01 -8.0497E-01 -8.0424E-01
-8.0242E-01 -8.0135E-01 -7.9937E-01 -6.1816E-01 -5.8106E-01 -5.3884E-01
-3.3373E-01 -1.5734E-01 -1.3618E-01 -1.0974E-01 -8.3807E-02 -6.4945E-02
-5.3391E-02 -2.6924E-02 -2.0996E-02 -8.5822E-03
Non-SCF case, kpt 17 ( 0.50000 0.25000 0.20000), residuals and
eigenvalues=
5.07E-21 4.86E-21 8.56E-21 7.77E-21 2.60E-21 5.77E-21 3.75E-21
5.67E-21
5.32E-21 8.04E-21 9.26E-21 8.11E-21 8.26E-21 9.82E-21 7.61E-21
9.20E-21
9.30E-21 8.31E-21 9.79E-21 6.02E-21 7.21E-21 6.27E-21
-1.6758E+00 -9.3636E-01 -9.3251E-01 -9.2882E-01 -8.0578E-01 -8.0433E-01
-8.0217E-01 -8.0006E-01 -7.9988E-01 -5.9314E-01 -5.9199E-01 -5.3727E-01
-3.4749E-01 -1.5907E-01 -1.3750E-01 -1.1821E-01 -7.0824E-02 -6.8296E-02
-4.4737E-02 -3.9086E-02 -2.9053E-02 -2.1401E-02
Non-SCF case, kpt 18 ( 0.50000 0.50000 0.20000), residuals and
eigenvalues=
7.91E-21 8.37E-21 6.62E-21 2.77E-21 3.62E-21 4.84E-21 4.86E-21
4.45E-21
2.21E-21 4.43E-21 2.80E-21 1.68E-21 2.56E-21 6.86E-21 8.13E-21
7.59E-21
8.65E-21 4.64E-21 4.50E-21 6.32E-21 6.32E-21 1.90E-21
-1.6757E+00 -9.3617E-01 -9.3617E-01 -9.2871E-01 -8.0550E-01 -8.0550E-01
-8.0178E-01 -8.0054E-01 -7.9873E-01 -5.8333E-01 -5.8333E-01 -5.3682E-01
-3.6506E-01 -1.3332E-01 -1.3332E-01 -1.2970E-01 -1.2314E-01 -7.1579E-02
-3.9755E-02 -3.9755E-02 -2.6123E-02 -1.6013E-02
Non-SCF case, kpt 19 ( 0.00000 0.00000 0.30000), residuals and
eigenvalues=
9.11E-21 8.59E-21 8.53E-21 3.57E-21 8.80E-21 6.23E-21 5.74E-21
8.72E-21
5.37E-21 6.55E-21 9.75E-21 7.05E-21 4.47E-21 5.14E-21 5.81E-21
8.35E-21
7.66E-21 8.69E-21 8.82E-21 9.21E-21 8.65E-21 8.33E-21
-1.6762E+00 -9.3130E-01 -9.2803E-01 -9.2803E-01 -8.0580E-01 -8.0315E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4419E-01 -5.7909E-01 -5.4378E-01
-3.0935E-01 -1.4801E-01 -1.4801E-01 -8.3546E-02 -7.5525E-02 -4.6305E-02
-4.6305E-02 -3.1109E-02 -2.4580E-02 -2.4580E-02
Non-SCF case, kpt 20 ( 0.25000 0.00000 0.30000), residuals and
eigenvalues=
4.30E-21 3.74E-21 4.40E-21 2.67E-21 4.69E-21 8.29E-21 4.89E-21
7.68E-21
2.23E-21 6.63E-21 7.39E-21 7.11E-21 6.99E-21 6.09E-21 5.42E-21
6.07E-21
6.84E-21 9.74E-21 3.57E-21 8.15E-21 4.19E-21 9.21E-21
-1.6760E+00 -9.3303E-01 -9.3001E-01 -9.2787E-01 -8.0540E-01 -8.0342E-01
-8.0243E-01 -8.0235E-01 -7.9886E-01 -6.2987E-01 -5.8182E-01 -5.4101E-01
-3.2225E-01 -1.5077E-01 -1.3707E-01 -1.0139E-01 -7.8675E-02 -6.3425E-02
-5.7389E-02 -2.6761E-02 -2.2963E-02 -1.1795E-02
Non-SCF case, kpt 21 ( 0.50000 0.00000 0.30000), residuals and
eigenvalues=
3.84E-21 6.85E-21 8.72E-21 9.71E-21 2.13E-21 5.12E-21 9.32E-21
4.86E-21
3.75E-21 6.62E-21 8.32E-21 2.64E-21 6.93E-21 6.11E-21 7.52E-21
7.77E-21
7.76E-21 8.40E-21 9.37E-21 6.66E-21 9.08E-21 9.15E-21
-1.6759E+00 -9.3653E-01 -9.3007E-01 -9.2772E-01 -8.0623E-01 -8.0351E-01
-8.0241E-01 -8.0114E-01 -7.9923E-01 -6.0107E-01 -5.9959E-01 -5.3826E-01
-3.3396E-01 -1.4752E-01 -1.2119E-01 -1.1803E-01 -8.9204E-02 -8.9143E-02
-5.2227E-02 -2.9053E-02 -1.8237E-02 3.9109E-03
Non-SCF case, kpt 22 ( 0.25000 0.25000 0.30000), residuals and
eigenvalues=
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21
5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21
7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
-1.6759E+00 -9.3322E-01 -9.3216E-01 -9.2910E-01 -8.0495E-01 -8.0430E-01
-8.0238E-01 -8.0135E-01 -7.9935E-01 -6.1698E-01 -5.8104E-01 -5.3880E-01
-3.3399E-01 -1.6191E-01 -1.4048E-01 -1.1263E-01 -8.0579E-02 -6.4400E-02
-4.8317E-02 -2.6416E-02 -2.2813E-02 -8.9306E-03
Non-SCF case, kpt 23 ( 0.50000 0.25000 0.30000), residuals and
eigenvalues=
7.38E-21 4.33E-21 1.00E-20 7.57E-21 1.68E-21 6.52E-21 6.08E-21
5.92E-21
5.14E-21 8.50E-21 4.30E-21 6.07E-21 9.88E-21 5.33E-21 6.44E-21
3.62E-21
6.61E-21 4.12E-21 7.37E-21 8.94E-21 9.54E-21 9.77E-21
-1.6758E+00 -9.3635E-01 -9.3253E-01 -9.2899E-01 -8.0583E-01 -8.0432E-01
-8.0214E-01 -8.0006E-01 -7.9985E-01 -5.9233E-01 -5.9197E-01 -5.3670E-01
-3.4673E-01 -1.6504E-01 -1.4293E-01 -1.2204E-01 -6.9830E-02 -6.7680E-02
-4.4652E-02 -3.5133E-02 -2.6517E-02 -2.2711E-02
Non-SCF case, kpt 24 ( 0.50000 0.50000 0.30000), residuals and
eigenvalues=
9.70E-21 7.98E-21 9.69E-21 7.51E-21 5.90E-21 3.71E-21 7.25E-21
9.25E-21
1.72E-21 5.03E-21 6.21E-21 2.70E-21 5.97E-21 7.74E-21 9.14E-21
5.63E-21
4.78E-21 4.65E-21 9.38E-21 7.53E-21 4.78E-21 1.24E-21
-1.6757E+00 -9.3618E-01 -9.3618E-01 -9.2892E-01 -8.0547E-01 -8.0547E-01
-8.0174E-01 -8.0045E-01 -7.9873E-01 -5.8332E-01 -5.8332E-01 -5.3547E-01
-3.6355E-01 -1.3898E-01 -1.3898E-01 -1.3371E-01 -1.3231E-01 -7.1537E-02
-3.0399E-02 -3.0309E-02 -3.0309E-02 -1.6024E-02
Non-SCF case, kpt 25 ( 0.00000 0.00000 0.40000), residuals and
eigenvalues=
5.38E-21 4.76E-21 8.32E-21 8.38E-21 4.49E-21 2.45E-21 1.73E-21
1.73E-21
3.78E-21 7.67E-21 3.92E-21 6.98E-21 7.38E-21 9.66E-21 9.01E-21
6.70E-21
8.37E-21 5.35E-21 9.02E-21 9.21E-21 4.42E-21 5.87E-21
-1.6762E+00 -9.3151E-01 -9.2803E-01 -9.2803E-01 -8.0579E-01 -8.0311E-01
-8.0244E-01 -8.0244E-01 -7.9848E-01 -6.4270E-01 -5.7911E-01 -5.4463E-01
-3.1171E-01 -1.4901E-01 -1.4901E-01 -7.6128E-02 -7.5949E-02 -4.5172E-02
-4.5172E-02 -3.2840E-02 -2.3526E-02 -2.3526E-02
Non-SCF case, kpt 26 ( 0.25000 0.00000 0.40000), residuals and
eigenvalues=
4.46E-21 7.26E-21 4.07E-21 3.70E-21 3.28E-21 5.61E-21 3.84E-21
5.67E-21
4.48E-21 7.84E-21 7.31E-21 8.96E-21 7.30E-21 9.80E-21 8.95E-21
8.28E-21
7.75E-21 8.18E-21 3.41E-21 5.58E-21 9.46E-21 9.50E-21
-1.6760E+00 -9.3307E-01 -9.3014E-01 -9.2787E-01 -8.0542E-01 -8.0343E-01
-8.0243E-01 -8.0233E-01 -7.9886E-01 -6.2863E-01 -5.8176E-01 -5.4142E-01
-3.2354E-01 -1.5344E-01 -1.3763E-01 -9.8877E-02 -7.8803E-02 -6.3736E-02
-5.9605E-02 -2.8224E-02 -2.0745E-02 -8.6286E-03
Non-SCF case, kpt 27 ( 0.50000 0.00000 0.40000), residuals and
eigenvalues=
6.44E-21 2.26E-21 6.70E-21 4.94E-21 6.70E-21 7.77E-21 2.94E-21
9.55E-21
6.21E-21 6.67E-21 6.70E-21 7.86E-21 8.94E-21 7.13E-21 6.46E-21
6.95E-21
8.26E-21 6.40E-21 7.96E-21 9.99E-21 9.30E-21 9.29E-21
-1.6759E+00 -9.3651E-01 -9.3022E-01 -9.2771E-01 -8.0633E-01 -8.0350E-01
-8.0242E-01 -8.0113E-01 -7.9924E-01 -5.9993E-01 -5.9956E-01 -5.3824E-01
-3.3436E-01 -1.5130E-01 -1.2448E-01 -1.1721E-01 -9.1015E-02 -9.0085E-02
-4.4947E-02 -3.2068E-02 -1.5707E-02 1.4939E-04
Non-SCF case, kpt 28 ( 0.25000 0.25000 0.40000), residuals and
eigenvalues=
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21
3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21
3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
-1.6759E+00 -9.3325E-01 -9.3216E-01 -9.2922E-01 -8.0494E-01 -8.0435E-01
-8.0235E-01 -8.0135E-01 -7.9934E-01 -6.1601E-01 -5.8102E-01 -5.3878E-01
-3.3421E-01 -1.6507E-01 -1.4360E-01 -1.1511E-01 -7.9148E-02 -6.4163E-02
-4.4631E-02 -2.5764E-02 -2.3561E-02 -9.0320E-03
Non-SCF case, kpt 29 ( 0.50000 0.25000 0.40000), residuals and
eigenvalues=
2.88E-21 2.55E-21 7.65E-21 8.38E-21 2.10E-21 7.69E-21 3.98E-21
4.25E-21
8.39E-21 8.91E-21 7.84E-21 2.97E-21 3.05E-21 9.43E-21 6.40E-21
9.90E-21
9.14E-21 6.39E-21 9.65E-21 7.72E-21 8.86E-21 4.79E-21
-1.6758E+00 -9.3635E-01 -9.3256E-01 -9.2913E-01 -8.0586E-01 -8.0431E-01
-8.0211E-01 -8.0006E-01 -7.9981E-01 -5.9195E-01 -5.9168E-01 -5.3622E-01
-3.4611E-01 -1.6933E-01 -1.4694E-01 -1.2509E-01 -7.1147E-02 -6.7483E-02
-4.4158E-02 -3.3454E-02 -2.2792E-02 -2.2141E-02
Non-SCF case, kpt 30 ( 0.50000 0.50000 0.40000), residuals and
eigenvalues=
3.92E-21 5.43E-21 1.28E-21 9.51E-21 5.59E-21 5.57E-21 7.09E-21
8.14E-21
1.56E-21 9.65E-21 8.82E-21 9.51E-21 8.18E-21 7.98E-21 6.06E-21
6.09E-21
3.67E-21 9.06E-21 6.08E-21 8.19E-21 6.36E-21 3.07E-21
-1.6757E+00 -9.3619E-01 -9.3619E-01 -9.2910E-01 -8.0544E-01 -8.0544E-01
-8.0171E-01 -8.0038E-01 -7.9873E-01 -5.8332E-01 -5.8332E-01 -5.3436E-01
-3.6229E-01 -1.4297E-01 -1.4297E-01 -1.3925E-01 -1.3704E-01 -7.1518E-02
-3.3377E-02 -2.3158E-02 -2.3158E-02 -1.6052E-02
Non-SCF case, kpt 31 ( 0.00000 0.00000 0.50000), residuals and
eigenvalues=
4.78E-21 5.39E-21 9.41E-21 6.11E-21 5.53E-21 2.71E-21 3.71E-21
3.71E-21
1.53E-21 9.29E-21 2.78E-21 6.68E-21 7.83E-21 2.29E-21 2.23E-21
5.90E-21
9.56E-21 6.76E-21 7.12E-21 4.44E-21 2.30E-21 4.04E-21
-1.6762E+00 -9.3159E-01 -9.2803E-01 -9.2803E-01 -8.0579E-01 -8.0310E-01
-8.0244E-01 -8.0244E-01 -7.9848E-01 -6.4213E-01 -5.7911E-01 -5.4496E-01
-3.1258E-01 -1.4939E-01 -1.4939E-01 -7.6364E-02 -7.3356E-02 -4.4744E-02
-4.4744E-02 -3.2578E-02 -2.3135E-02 -2.3135E-02
Non-SCF case, kpt 32 ( 0.25000 0.00000 0.50000), residuals and
eigenvalues=
2.28E-21 7.73E-21 7.41E-21 8.31E-21 5.04E-21 6.02E-21 3.82E-21
2.50E-21
2.08E-21 8.95E-21 3.19E-21 1.58E-21 4.80E-21 8.53E-21 2.88E-21
4.93E-21
5.00E-21 7.64E-21 7.72E-21 6.03E-21 7.49E-21 3.03E-21
-1.6760E+00 -9.3309E-01 -9.3018E-01 -9.2787E-01 -8.0543E-01 -8.0343E-01
-8.0244E-01 -8.0233E-01 -7.9886E-01 -6.2816E-01 -5.8174E-01 -5.4158E-01
-3.2403E-01 -1.5443E-01 -1.3785E-01 -9.7881E-02 -7.8879E-02 -6.3825E-02
-6.0713E-02 -2.8494E-02 -1.9931E-02 -7.4475E-03
Non-SCF case, kpt 33 ( 0.50000 0.00000 0.50000), residuals and
eigenvalues=
9.43E-21 7.76E-21 5.21E-21 7.67E-21 3.50E-21 5.21E-21 3.95E-21
2.96E-21
2.59E-21 8.97E-21 4.90E-21 6.02E-21 3.50E-21 8.65E-21 5.67E-21
8.76E-21
7.13E-21 1.49E-21 2.36E-21 4.68E-21 3.44E-21 7.28E-21
-1.6759E+00 -9.3650E-01 -9.3027E-01 -9.2771E-01 -8.0637E-01 -8.0349E-01
-8.0243E-01 -8.0112E-01 -7.9924E-01 -5.9956E-01 -5.9949E-01 -5.3823E-01
-3.3451E-01 -1.5271E-01 -1.2561E-01 -1.1689E-01 -9.1674E-02 -9.0459E-02
-4.2139E-02 -3.3177E-02 -1.4761E-02 -1.4258E-03
Non-SCF case, kpt 34 ( 0.25000 0.25000 0.50000), residuals and
eigenvalues=
4.85E-21 8.63E-21 5.47E-21 8.19E-21 5.40E-21 7.29E-21 2.68E-21
3.15E-21
2.43E-21 8.57E-21 4.90E-21 4.97E-21 3.71E-21 7.57E-21 4.22E-21
4.01E-21
4.41E-21 2.40E-21 4.57E-21 9.41E-21 7.04E-21 6.50E-21
-1.6759E+00 -9.3327E-01 -9.3216E-01 -9.2926E-01 -8.0493E-01 -8.0437E-01
-8.0234E-01 -8.0135E-01 -7.9933E-01 -6.1564E-01 -5.8101E-01 -5.3878E-01
-3.3429E-01 -1.6618E-01 -1.4472E-01 -1.1607E-01 -7.8863E-02 -6.4091E-02
-4.3349E-02 -2.5431E-02 -2.3688E-02 -9.0223E-03
Non-SCF case, kpt 35 ( 0.50000 0.25000 0.50000), residuals and
eigenvalues=
9.47E-21 8.44E-21 5.74E-21 5.16E-21 3.24E-21 6.32E-21 2.70E-21
2.03E-21
2.35E-21 7.02E-21 4.33E-21 2.62E-21 7.75E-21 5.19E-21 3.78E-21
3.07E-21
6.54E-21 7.48E-21 3.82E-21 5.59E-21 5.82E-21 6.03E-21
-1.6758E+00 -9.3634E-01 -9.3256E-01 -9.2919E-01 -8.0588E-01 -8.0431E-01
-8.0210E-01 -8.0006E-01 -7.9980E-01 -5.9194E-01 -5.9143E-01 -5.3603E-01
-3.4587E-01 -1.7087E-01 -1.4840E-01 -1.2624E-01 -7.1965E-02 -6.7451E-02
-4.3948E-02 -3.3252E-02 -2.1478E-02 -2.1061E-02
Non-SCF case, kpt 36 ( 0.50000 0.50000 0.50000), residuals and
eigenvalues=
8.21E-21 8.29E-21 8.69E-21 5.09E-21 3.05E-21 3.07E-21 4.64E-21
4.90E-21
2.48E-21 4.46E-21 4.59E-21 4.26E-21 6.37E-21 2.09E-21 1.93E-21
8.24E-21
9.26E-21 6.48E-21 6.32E-21 6.13E-21 6.69E-21 6.91E-21
-1.6757E+00 -9.3619E-01 -9.3619E-01 -9.2916E-01 -8.0543E-01 -8.0543E-01
-8.0170E-01 -8.0036E-01 -7.9873E-01 -5.8331E-01 -5.8331E-01 -5.3393E-01
-3.6180E-01 -1.4439E-01 -1.4439E-01 -1.4180E-01 -1.3832E-01 -7.1501E-02
-3.4396E-02 -2.0486E-02 -2.0486E-02 -1.6050E-02
================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 6.1280E-21; max= 9.9986E-21
0.0000 0.0000 0.0000 1 9.23114E-21 kpt; spin; max resid(k); each
band:
6.04E-21 5.07E-21 8.15E-21 6.49E-21 4.31E-21 3.68E-21 3.68E-21 3.68E-21
1.72E-21 2.44E-21 3.79E-21 4.18E-21 5.92E-21 8.90E-21 1.52E-21 6.09E-21
4.93E-21 9.23E-21 3.62E-21 6.32E-21 5.32E-21 7.95E-21
0.2500 0.0000 0.0000 1 8.93847E-21 kpt; spin; max resid(k); each
band:
7.85E-21 8.94E-21 5.16E-21 6.14E-21 4.85E-21 6.03E-21 3.72E-21 2.65E-21
2.07E-21 2.09E-21 3.11E-21 1.49E-21 5.23E-21 5.12E-21 8.75E-21 8.41E-21
4.62E-21 7.86E-21 3.65E-21 6.06E-21 4.04E-21 8.83E-21
0.5000 0.0000 0.0000 1 9.64559E-21 kpt; spin; max resid(k); each
band:
2.57E-21 7.47E-21 5.07E-21 8.04E-21 3.49E-21 5.04E-21 3.80E-21 2.38E-21
3.13E-21 1.91E-21 8.03E-21 7.13E-21 4.14E-21 5.04E-21 6.36E-21 4.27E-21
2.21E-21 9.65E-21 6.03E-21 5.79E-21 7.11E-21 6.90E-21
0.2500 0.2500 0.0000 1 9.38114E-21 kpt; spin; max resid(k); each
band:
9.38E-21 4.55E-21 9.24E-21 5.32E-21 5.47E-21 7.06E-21 2.70E-21 3.33E-21
3.63E-21 4.01E-21 3.02E-21 2.54E-21 3.19E-21 7.38E-21 4.55E-21 7.63E-21
4.92E-21 3.68E-21 7.74E-21 5.88E-21 7.56E-21 8.46E-21
0.5000 0.2500 0.0000 1 8.07430E-21 kpt; spin; max resid(k); each
band:
2.62E-21 7.84E-21 6.07E-21 5.13E-21 3.18E-21 6.40E-21 2.75E-21 1.77E-21
3.59E-21 4.08E-21 6.27E-21 5.40E-21 3.56E-21 4.02E-21 2.06E-21 6.23E-21
6.68E-21 6.26E-21 5.77E-21 8.07E-21 6.73E-21 7.18E-21
0.5000 0.5000 0.0000 1 9.62486E-21 kpt; spin; max resid(k); each
band:
9.20E-21 7.29E-21 6.84E-21 4.95E-21 3.11E-21 3.12E-21 4.54E-21 3.66E-21
2.12E-21 3.96E-21 3.96E-21 5.44E-21 6.17E-21 3.24E-21 3.11E-21 2.28E-21
3.68E-21 6.41E-21 5.29E-21 5.20E-21 5.49E-21 9.62E-21
0.0000 0.0000 0.1000 1 9.98631E-21 kpt; spin; max resid(k); each
band:
7.98E-21 8.53E-21 6.64E-21 9.53E-21 6.93E-21 4.07E-21 4.96E-21 5.36E-21
3.96E-21 3.67E-21 9.27E-21 8.56E-21 5.92E-21 9.99E-21 5.86E-21 9.54E-21
6.51E-21 6.37E-21 9.84E-21 6.32E-21 8.75E-21 7.33E-21
0.2500 0.0000 0.1000 1 9.20907E-21 kpt; spin; max resid(k); each
band:
6.71E-21 5.27E-21 7.73E-21 7.15E-21 6.37E-21 2.61E-21 4.16E-21 7.93E-21
2.74E-21 9.09E-21 4.60E-21 4.88E-21 8.71E-21 6.64E-21 8.10E-21 6.39E-21
7.16E-21 6.04E-21 8.53E-21 3.61E-21 9.21E-21 5.91E-21
0.5000 0.0000 0.1000 1 9.99017E-21 kpt; spin; max resid(k); each
band:
3.17E-21 5.15E-21 6.58E-21 8.89E-21 2.91E-21 6.84E-21 2.92E-21 7.24E-21
8.01E-21 9.18E-21 9.99E-21 8.16E-21 4.60E-21 9.14E-21 4.47E-21 4.62E-21
7.22E-21 9.58E-21 5.78E-21 6.73E-21 9.72E-21 7.36E-21
0.2500 0.2500 0.1000 1 9.64707E-21 kpt; spin; max resid(k); each
band:
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21 8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21 7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.62E-21
0.5000 0.2500 0.1000 1 9.60652E-21 kpt; spin; max resid(k); each
band:
2.23E-21 5.20E-21 4.39E-21 9.14E-21 7.85E-21 8.11E-21 2.87E-21 9.51E-21
7.88E-21 9.32E-21 9.09E-21 9.17E-21 2.68E-21 7.94E-21 6.86E-21 8.42E-21
9.61E-21 4.20E-21 5.33E-21 6.78E-21 7.99E-21 7.90E-21
0.5000 0.5000 0.1000 1 9.56525E-21 kpt; spin; max resid(k); each
band:
5.18E-21 5.41E-21 2.68E-21 3.14E-21 2.46E-21 2.42E-21 6.17E-21 2.12E-21
5.33E-21 8.80E-21 7.93E-21 7.43E-21 7.82E-21 9.57E-21 7.91E-21 3.92E-21
7.24E-21 9.28E-21 8.95E-21 8.47E-21 7.33E-21 5.25E-21
0.0000 0.0000 0.2000 1 9.98154E-21 kpt; spin; max resid(k); each
band:
7.92E-21 6.81E-21 5.53E-21 3.23E-21 5.00E-21 5.49E-21 6.28E-21 9.55E-21
4.88E-21 6.57E-21 8.49E-21 5.95E-21 7.91E-21 8.27E-21 9.27E-21 7.93E-21
3.71E-21 6.50E-21 7.50E-21 4.48E-21 9.09E-21 9.98E-21
0.2500 0.0000 0.2000 1 8.76606E-21 kpt; spin; max resid(k); each
band:
8.56E-21 5.87E-21 6.04E-21 3.66E-21 3.61E-21 6.16E-21 3.81E-21 3.30E-21
7.51E-21 8.07E-21 6.95E-21 5.08E-21 8.77E-21 7.87E-21 8.60E-21 6.62E-21
8.20E-21 4.92E-21 6.30E-21 5.69E-21 3.27E-21 6.61E-21
0.5000 0.0000 0.2000 1 9.88084E-21 kpt; spin; max resid(k); each
band:
3.86E-21 5.42E-21 5.06E-21 7.23E-21 3.69E-21 4.15E-21 5.31E-21 9.88E-21
8.57E-21 5.63E-21 5.93E-21 8.64E-21 8.22E-21 9.13E-21 9.67E-21 7.41E-21
6.37E-21 5.60E-21 8.20E-21 7.94E-21 6.14E-21 7.42E-21
0.2500 0.2500 0.2000 1 9.72873E-21 kpt; spin; max resid(k); each
band:
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21 6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21 8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
0.5000 0.2500 0.2000 1 9.81596E-21 kpt; spin; max resid(k); each
band:
5.07E-21 4.86E-21 8.56E-21 7.77E-21 2.60E-21 5.77E-21 3.75E-21 5.67E-21
5.32E-21 8.04E-21 9.26E-21 8.11E-21 8.26E-21 9.82E-21 7.61E-21 9.20E-21
9.30E-21 8.31E-21 9.79E-21 6.02E-21 7.21E-21 6.27E-21
0.5000 0.5000 0.2000 1 8.64758E-21 kpt; spin; max resid(k); each
band:
7.91E-21 8.37E-21 6.62E-21 2.77E-21 3.62E-21 4.84E-21 4.86E-21 4.45E-21
2.21E-21 4.43E-21 2.80E-21 1.68E-21 2.56E-21 6.86E-21 8.13E-21 7.59E-21
8.65E-21 4.64E-21 4.50E-21 6.32E-21 6.32E-21 1.90E-21
0.0000 0.0000 0.3000 1 9.74633E-21 kpt; spin; max resid(k); each
band:
9.11E-21 8.59E-21 8.53E-21 3.57E-21 8.80E-21 6.23E-21 5.74E-21 8.72E-21
5.37E-21 6.55E-21 9.75E-21 7.05E-21 4.47E-21 5.14E-21 5.81E-21 8.35E-21
7.66E-21 8.69E-21 8.82E-21 9.21E-21 8.65E-21 8.33E-21
0.2500 0.0000 0.3000 1 9.74201E-21 kpt; spin; max resid(k); each
band:
4.30E-21 3.74E-21 4.40E-21 2.67E-21 4.69E-21 8.29E-21 4.89E-21 7.68E-21
2.23E-21 6.63E-21 7.39E-21 7.11E-21 6.99E-21 6.09E-21 5.42E-21 6.07E-21
6.84E-21 9.74E-21 3.57E-21 8.15E-21 4.19E-21 9.21E-21
0.5000 0.0000 0.3000 1 9.70836E-21 kpt; spin; max resid(k); each
band:
3.84E-21 6.85E-21 8.72E-21 9.71E-21 2.13E-21 5.12E-21 9.32E-21 4.86E-21
3.75E-21 6.62E-21 8.32E-21 2.64E-21 6.93E-21 6.11E-21 7.52E-21 7.77E-21
7.76E-21 8.40E-21 9.37E-21 6.66E-21 9.08E-21 9.15E-21
0.2500 0.2500 0.3000 1 9.86579E-21 kpt; spin; max resid(k); each
band:
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21 5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21 7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
0.5000 0.2500 0.3000 1 9.99858E-21 kpt; spin; max resid(k); each
band:
7.38E-21 4.33E-21 1.00E-20 7.57E-21 1.68E-21 6.52E-21 6.08E-21 5.92E-21
5.14E-21 8.50E-21 4.30E-21 6.07E-21 9.88E-21 5.33E-21 6.44E-21 3.62E-21
6.61E-21 4.12E-21 7.37E-21 8.94E-21 9.54E-21 9.77E-21
0.5000 0.5000 0.3000 1 9.69804E-21 kpt; spin; max resid(k); each
band:
9.70E-21 7.98E-21 9.69E-21 7.51E-21 5.90E-21 3.71E-21 7.25E-21 9.25E-21
1.72E-21 5.03E-21 6.21E-21 2.70E-21 5.97E-21 7.74E-21 9.14E-21 5.63E-21
4.78E-21 4.65E-21 9.38E-21 7.53E-21 4.78E-21 1.24E-21
0.0000 0.0000 0.4000 1 9.65596E-21 kpt; spin; max resid(k); each
band:
5.38E-21 4.76E-21 8.32E-21 8.38E-21 4.49E-21 2.45E-21 1.73E-21 1.73E-21
3.78E-21 7.67E-21 3.92E-21 6.98E-21 7.38E-21 9.66E-21 9.01E-21 6.70E-21
8.37E-21 5.35E-21 9.02E-21 9.21E-21 4.42E-21 5.87E-21
0.2500 0.0000 0.4000 1 9.80030E-21 kpt; spin; max resid(k); each
band:
4.46E-21 7.26E-21 4.07E-21 3.70E-21 3.28E-21 5.61E-21 3.84E-21 5.67E-21
4.48E-21 7.84E-21 7.31E-21 8.96E-21 7.30E-21 9.80E-21 8.95E-21 8.28E-21
7.75E-21 8.18E-21 3.41E-21 5.58E-21 9.46E-21 9.50E-21
0.5000 0.0000 0.4000 1 9.98717E-21 kpt; spin; max resid(k); each
band:
6.44E-21 2.26E-21 6.70E-21 4.94E-21 6.70E-21 7.77E-21 2.94E-21 9.55E-21
6.21E-21 6.67E-21 6.70E-21 7.86E-21 8.94E-21 7.13E-21 6.46E-21 6.95E-21
8.26E-21 6.40E-21 7.96E-21 9.99E-21 9.30E-21 9.29E-21
0.2500 0.2500 0.4000 1 9.62607E-21 kpt; spin; max resid(k); each
band:
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21 3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21 3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
0.5000 0.2500 0.4000 1 9.90130E-21 kpt; spin; max resid(k); each
band:
2.88E-21 2.55E-21 7.65E-21 8.38E-21 2.10E-21 7.69E-21 3.98E-21 4.25E-21
8.39E-21 8.91E-21 7.84E-21 2.97E-21 3.05E-21 9.43E-21 6.40E-21 9.90E-21
9.14E-21 6.39E-21 9.65E-21 7.72E-21 8.86E-21 4.79E-21
0.5000 0.5000 0.4000 1 9.65056E-21 kpt; spin; max resid(k); each
band:
3.92E-21 5.43E-21 1.28E-21 9.51E-21 5.59E-21 5.57E-21 7.09E-21 8.14E-21
1.56E-21 9.65E-21 8.82E-21 9.51E-21 8.18E-21 7.98E-21 6.06E-21 6.09E-21
3.67E-21 9.06E-21 6.08E-21 8.19E-21 6.36E-21 3.07E-21
0.0000 0.0000 0.5000 1 9.56070E-21 kpt; spin; max resid(k); each
band:
4.78E-21 5.39E-21 9.41E-21 6.11E-21 5.53E-21 2.71E-21 3.71E-21 3.71E-21
1.53E-21 9.29E-21 2.78E-21 6.68E-21 7.83E-21 2.29E-21 2.23E-21 5.90E-21
9.56E-21 6.76E-21 7.12E-21 4.44E-21 2.30E-21 4.04E-21
0.2500 0.0000 0.5000 1 8.95487E-21 kpt; spin; max resid(k); each
band:
2.28E-21 7.73E-21 7.41E-21 8.31E-21 5.04E-21 6.02E-21 3.82E-21 2.50E-21
2.08E-21 8.95E-21 3.19E-21 1.58E-21 4.80E-21 8.53E-21 2.88E-21 4.93E-21
5.00E-21 7.64E-21 7.72E-21 6.03E-21 7.49E-21 3.03E-21
0.5000 0.0000 0.5000 1 9.43025E-21 kpt; spin; max resid(k); each
band:
9.43E-21 7.76E-21 5.21E-21 7.67E-21 3.50E-21 5.21E-21 3.95E-21 2.96E-21
2.59E-21 8.97E-21 4.90E-21 6.02E-21 3.50E-21 8.65E-21 5.67E-21 8.76E-21
7.13E-21 1.49E-21 2.36E-21 4.68E-21 3.44E-21 7.28E-21
0.2500 0.2500 0.5000 1 9.40881E-21 kpt; spin; max resid(k); each
band:
4.85E-21 8.63E-21 5.47E-21 8.19E-21 5.40E-21 7.29E-21 2.68E-21 3.15E-21
2.43E-21 8.57E-21 4.90E-21 4.97E-21 3.71E-21 7.57E-21 4.22E-21 4.01E-21
4.41E-21 2.40E-21 4.57E-21 9.41E-21 7.04E-21 6.50E-21
0.5000 0.2500 0.5000 1 9.47138E-21 kpt; spin; max resid(k); each
band:
9.47E-21 8.44E-21 5.74E-21 5.16E-21 3.24E-21 6.32E-21 2.70E-21 2.03E-21
2.35E-21 7.02E-21 4.33E-21 2.62E-21 7.75E-21 5.19E-21 3.78E-21 3.07E-21
6.54E-21 7.48E-21 3.82E-21 5.59E-21 5.82E-21 6.03E-21
0.5000 0.5000 0.5000 1 9.25858E-21 kpt; spin; max resid(k); each
band:
8.21E-21 8.29E-21 8.69E-21 5.09E-21 3.05E-21 3.07E-21 4.64E-21 4.90E-21
2.48E-21 4.46E-21 4.59E-21 4.26E-21 6.37E-21 2.09E-21 1.93E-21 8.24E-21
9.26E-21 6.48E-21 6.32E-21 6.13E-21 6.69E-21 6.91E-21
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.040521795100
0.500000000000 0.500000000000 0.530559120758
0.500000000000 0.500000000000 0.133823898372
0.000000000000 0.500000000000 0.689069387980
0.500000000000 0.000000000000 0.689069387980

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.19878010531831
2 1.90018408091394 1.90018408091394 2.60266352072630
3 1.90018408091394 1.90018408091394 0.65647458476943
4 0.00000000000000 1.90018408091394 3.38023735560930
5 1.90018408091394 0.00000000000000 3.38023735560930
length scales= 7.181655000000 7.181655000000 9.270072000000 bohr
= 3.800368161828 3.800368161828 4.905510844875 angstroms
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.67617 -0.93073 -0.92802 -0.92802 -0.80583 -0.80324 -0.80246
-0.80246
-0.79848 -0.64791 -0.57906 -0.54177 -0.30250 -0.14530 -0.14530
-0.10438
-0.07400 -0.04931 -0.04931 -0.02738 -0.02738 -0.01953
kpt# 2, nband= 22, wtk= 0.02500, kpt= 0.2500 0.0000 0.0000 (reduced
coord)
-1.67604 -0.93294 -0.92966 -0.92788 -0.80534 -0.80339 -0.80242
-0.80239
-0.79885 -0.63303 -0.58197 -0.54005 -0.31868 -0.14290 -0.13561
-0.10820
-0.07868 -0.06184 -0.05491 -0.02947 -0.02175 -0.01672
kpt# 3, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-1.67591 -0.93659 -0.92968 -0.92774 -0.80595 -0.80354 -0.80239
-0.80117
-0.79921 -0.60400 -0.59964 -0.53834 -0.33292 -0.13703 -0.12014
-0.10778
-0.08686 -0.08379 -0.07449 -0.02557 -0.02040 0.01268
kpt# 4, nband= 22, wtk= 0.02500, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-1.67591 -0.93313 -0.93216 -0.92877 -0.80498 -0.80416 -0.80246
-0.80135
-0.79939 -0.61947 -0.58109 -0.53889 -0.33344 -0.15085 -0.13052
-0.10729
-0.08918 -0.06675 -0.05894 -0.02723 -0.01796 -0.00766
kpt# 5, nband= 22, wtk= 0.02500, kpt= 0.5000 0.2500 0.0000 (reduced
coord)
-1.67578 -0.93637 -0.93248 -0.92862 -0.80573 -0.80435 -0.80221
-0.80006
-0.79993 -0.59406 -0.59202 -0.53790 -0.34831 -0.15105 -0.13057
-0.11374
-0.07657 -0.07011 -0.04454 -0.04396 -0.02857 -0.01838
kpt# 6, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-1.67566 -0.93616 -0.93616 -0.92847 -0.80554 -0.80554 -0.80182
-0.80063
-0.79874 -0.58334 -0.58334 -0.53832 -0.36669 -0.12551 -0.12551
-0.12536
-0.11183 -0.07160 -0.05166 -0.05166 -0.02039 -0.01597
kpt# 7, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.1000 (reduced
coord)
-1.67617 -0.93082 -0.92802 -0.92802 -0.80582 -0.80323 -0.80245
-0.80245
-0.79848 -0.64738 -0.57906 -0.54205 -0.30357 -0.14570 -0.14570
-0.10138
-0.07421 -0.04887 -0.04887 -0.02698 -0.02698 -0.02157
kpt# 8, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.1000 (reduced
coord)
-1.67604 -0.93295 -0.92971 -0.92788 -0.80535 -0.80339 -0.80242
-0.80238
-0.79885 -0.63258 -0.58195 -0.54018 -0.31922 -0.14417 -0.13582
-0.10711
-0.07867 -0.06216 -0.05508 -0.02844 -0.02115 -0.01769
kpt# 9, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.1000 (reduced
coord)
-1.67591 -0.93658 -0.92974 -0.92774 -0.80599 -0.80354 -0.80239
-0.80117
-0.79921 -0.60358 -0.59963 -0.53832 -0.33307 -0.13862 -0.11983
-0.11061
-0.08718 -0.08466 -0.07046 -0.02441 -0.02171 0.01146
kpt# 10, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.1000 (reduced
coord)
-1.67591 -0.93314 -0.93216 -0.92882 -0.80498 -0.80418 -0.80245
-0.80135
-0.79939 -0.61911 -0.58108 -0.53887 -0.33352 -0.15285 -0.13220
-0.10780
-0.08755 -0.06599 -0.05753 -0.02717 -0.01887 -0.00801
kpt# 11, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.1000 (reduced
coord)
-1.67578 -0.93637 -0.93249 -0.92868 -0.80575 -0.80434 -0.80220
-0.80006
-0.79992 -0.59381 -0.59201 -0.53773 -0.34809 -0.15346 -0.13260
-0.11501
-0.07447 -0.06942 -0.04422 -0.04300 -0.02908 -0.01933
kpt# 12, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.1000 (reduced
coord)
-1.67566 -0.93617 -0.93617 -0.92853 -0.80553 -0.80553 -0.80181
-0.80061
-0.79874 -0.58334 -0.58334 -0.53791 -0.36625 -0.12788 -0.12788
-0.12655
-0.11509 -0.07160 -0.04816 -0.04816 -0.02208 -0.01599
kpt# 13, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.2000 (reduced
coord)
-1.67617 -0.93103 -0.92802 -0.92802 -0.80581 -0.80319 -0.80245
-0.80245
-0.79848 -0.64597 -0.57907 -0.54280 -0.30624 -0.14675 -0.14675
-0.09343
-0.07479 -0.04771 -0.04771 -0.02643 -0.02590 -0.02590
kpt# 14, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.2000 (reduced
coord)
-1.67604 -0.93298 -0.92985 -0.92788 -0.80537 -0.80340 -0.80243
-0.80237
-0.79885 -0.63138 -0.58189 -0.54053 -0.32060 -0.14726 -0.13638
-0.10446
-0.07864 -0.06284 -0.05576 -0.02588 -0.02349 -0.01575
kpt# 15, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.2000 (reduced
coord)
-1.67591 -0.93655 -0.92989 -0.92773 -0.80610 -0.80353 -0.80240
-0.80115
-0.79922 -0.60246 -0.59961 -0.53829 -0.33347 -0.14268 -0.11902
-0.11616
-0.08804 -0.08678 -0.06164 -0.02508 -0.02154 0.00817
kpt# 16, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.2000 (reduced
coord)
-1.67591 -0.93317 -0.93216 -0.92895 -0.80497 -0.80424 -0.80242
-0.80135
-0.79937 -0.61816 -0.58106 -0.53884 -0.33373 -0.15734 -0.13618
-0.10974
-0.08381 -0.06494 -0.05339 -0.02692 -0.02100 -0.00858
kpt# 17, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.2000 (reduced
coord)
-1.67578 -0.93636 -0.93251 -0.92882 -0.80578 -0.80433 -0.80217
-0.80006
-0.79988 -0.59314 -0.59199 -0.53727 -0.34749 -0.15907 -0.13750
-0.11821
-0.07082 -0.06830 -0.04474 -0.03909 -0.02905 -0.02140
kpt# 18, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.2000 (reduced
coord)
-1.67566 -0.93617 -0.93617 -0.92871 -0.80550 -0.80550 -0.80178
-0.80054
-0.79873 -0.58333 -0.58333 -0.53682 -0.36506 -0.13332 -0.13332
-0.12970
-0.12314 -0.07158 -0.03975 -0.03975 -0.02612 -0.01601
kpt# 19, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.3000 (reduced
coord)
-1.67616 -0.93130 -0.92803 -0.92803 -0.80580 -0.80315 -0.80245
-0.80245
-0.79848 -0.64419 -0.57909 -0.54378 -0.30935 -0.14801 -0.14801
-0.08355
-0.07553 -0.04630 -0.04630 -0.03111 -0.02458 -0.02458
kpt# 20, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.3000 (reduced
coord)
-1.67604 -0.93303 -0.93001 -0.92787 -0.80540 -0.80342 -0.80243
-0.80235
-0.79886 -0.62987 -0.58182 -0.54101 -0.32225 -0.15077 -0.13707
-0.10139
-0.07867 -0.06342 -0.05739 -0.02676 -0.02296 -0.01180
kpt# 21, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.3000 (reduced
coord)
-1.67591 -0.93653 -0.93007 -0.92772 -0.80623 -0.80351 -0.80241
-0.80114
-0.79923 -0.60107 -0.59959 -0.53826 -0.33396 -0.14752 -0.12119
-0.11803
-0.08920 -0.08914 -0.05223 -0.02905 -0.01824 0.00391
kpt# 22, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.3000 (reduced
coord)
-1.67591 -0.93322 -0.93216 -0.92910 -0.80495 -0.80430 -0.80238
-0.80135
-0.79935 -0.61698 -0.58104 -0.53880 -0.33399 -0.16191 -0.14048
-0.11263
-0.08058 -0.06440 -0.04832 -0.02642 -0.02281 -0.00893
kpt# 23, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.3000 (reduced
coord)
-1.67578 -0.93635 -0.93253 -0.92899 -0.80583 -0.80432 -0.80214
-0.80006
-0.79985 -0.59233 -0.59197 -0.53670 -0.34673 -0.16504 -0.14293
-0.12204
-0.06983 -0.06768 -0.04465 -0.03513 -0.02652 -0.02271
kpt# 24, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.3000 (reduced
coord)
-1.67565 -0.93618 -0.93618 -0.92892 -0.80547 -0.80547 -0.80174
-0.80045
-0.79873 -0.58332 -0.58332 -0.53547 -0.36355 -0.13898 -0.13898
-0.13371
-0.13231 -0.07154 -0.03040 -0.03031 -0.03031 -0.01602
kpt# 25, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.4000 (reduced
coord)
-1.67616 -0.93151 -0.92803 -0.92803 -0.80579 -0.80311 -0.80244
-0.80244
-0.79848 -0.64270 -0.57911 -0.54463 -0.31171 -0.14901 -0.14901
-0.07613
-0.07595 -0.04517 -0.04517 -0.03284 -0.02353 -0.02353
kpt# 26, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.4000 (reduced
coord)
-1.67603 -0.93307 -0.93014 -0.92787 -0.80542 -0.80343 -0.80243
-0.80233
-0.79886 -0.62863 -0.58176 -0.54142 -0.32354 -0.15344 -0.13763
-0.09888
-0.07880 -0.06374 -0.05961 -0.02822 -0.02074 -0.00863
kpt# 27, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.4000 (reduced
coord)
-1.67591 -0.93651 -0.93022 -0.92771 -0.80633 -0.80350 -0.80242
-0.80113
-0.79924 -0.59993 -0.59956 -0.53824 -0.33436 -0.15130 -0.12448
-0.11721
-0.09101 -0.09008 -0.04495 -0.03207 -0.01571 0.00015
kpt# 28, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.4000 (reduced
coord)
-1.67591 -0.93325 -0.93216 -0.92922 -0.80494 -0.80435 -0.80235
-0.80135
-0.79934 -0.61601 -0.58102 -0.53878 -0.33421 -0.16507 -0.14360
-0.11511
-0.07915 -0.06416 -0.04463 -0.02576 -0.02356 -0.00903
kpt# 29, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.4000 (reduced
coord)
-1.67578 -0.93635 -0.93256 -0.92913 -0.80586 -0.80431 -0.80211
-0.80006
-0.79981 -0.59195 -0.59168 -0.53622 -0.34611 -0.16933 -0.14694
-0.12509
-0.07115 -0.06748 -0.04416 -0.03345 -0.02279 -0.02214
kpt# 30, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.4000 (reduced
coord)
-1.67565 -0.93619 -0.93619 -0.92910 -0.80544 -0.80544 -0.80171
-0.80038
-0.79873 -0.58332 -0.58332 -0.53436 -0.36229 -0.14297 -0.14297
-0.13925
-0.13704 -0.07152 -0.03338 -0.02316 -0.02316 -0.01605
kpt# 31, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.5000 (reduced
coord)
-1.67616 -0.93159 -0.92803 -0.92803 -0.80579 -0.80310 -0.80244
-0.80244
-0.79848 -0.64213 -0.57911 -0.54496 -0.31258 -0.14939 -0.14939
-0.07636
-0.07336 -0.04474 -0.04474 -0.03258 -0.02314 -0.02314
kpt# 32, nband= 22, wtk= 0.02500, kpt= 0.2500 0.0000 0.5000 (reduced
coord)
-1.67603 -0.93309 -0.93018 -0.92787 -0.80543 -0.80343 -0.80244
-0.80233
-0.79886 -0.62816 -0.58174 -0.54158 -0.32403 -0.15443 -0.13785
-0.09788
-0.07888 -0.06383 -0.06071 -0.02849 -0.01993 -0.00745
kpt# 33, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.5000 (reduced
coord)
-1.67590 -0.93650 -0.93027 -0.92771 -0.80637 -0.80349 -0.80243
-0.80112
-0.79924 -0.59956 -0.59949 -0.53823 -0.33451 -0.15271 -0.12561
-0.11689
-0.09167 -0.09046 -0.04214 -0.03318 -0.01476 -0.00143
kpt# 34, nband= 22, wtk= 0.02500, kpt= 0.2500 0.2500 0.5000 (reduced
coord)
-1.67591 -0.93327 -0.93216 -0.92926 -0.80493 -0.80437 -0.80234
-0.80135
-0.79933 -0.61564 -0.58101 -0.53878 -0.33429 -0.16618 -0.14472
-0.11607
-0.07886 -0.06409 -0.04335 -0.02543 -0.02369 -0.00902
kpt# 35, nband= 22, wtk= 0.02500, kpt= 0.5000 0.2500 0.5000 (reduced
coord)
-1.67578 -0.93634 -0.93256 -0.92919 -0.80588 -0.80431 -0.80210
-0.80006
-0.79980 -0.59194 -0.59143 -0.53603 -0.34587 -0.17087 -0.14840
-0.12624
-0.07196 -0.06745 -0.04395 -0.03325 -0.02148 -0.02106
kpt# 36, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-1.67565 -0.93619 -0.93619 -0.92916 -0.80543 -0.80543 -0.80170
-0.80036
-0.79873 -0.58331 -0.58331 -0.53393 -0.36180 -0.14439 -0.14439
-0.14180
-0.13832 -0.07150 -0.03440 -0.02049 -0.02049 -0.01605

,Min el dens= 9.7984E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9600
, next min= 2.6378E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.4400
,Max el dens= 1.0622E+00 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6000
, next max= 1.0494E+00 el/bohr^3 at reduced coord. 0.5000 0.5250 0.6000

================================================================================
== 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)= 7.1816550 0.0000000 0.0000000 G(1)= 0.1392437 0.0000000
0.0000000
R(2)= 0.0000000 7.1816550 0.0000000 G(2)= 0.0000000 0.1392437
0.0000000
R(3)= 0.0000000 0.0000000 9.2700720 G(3)= 0.0000000 0.0000000
0.1078740
Unit cell volume ucvol= 4.7811480E+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 50
ecut(hartree)= 35.000 => boxcut(ratio)= 2.02529
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file BS_FullBerryo_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 2403, make ikpt,npw= 1 4805
- newkpt: read input wf with ikpt,npw= 2 4727, make ikpt,npw= 2 4727
- newkpt: read input wf with ikpt,npw= 3 2372, make ikpt,npw= 3 4744
- newkpt: read input wf with ikpt,npw= 2 4727, make ikpt,npw= 4 4727
- newkpt: read input wf with ikpt,npw= 4 4730, make ikpt,npw= 5 4730
- newkpt: read input wf with ikpt,npw= 5 4736, make ikpt,npw= 6 4736
- newkpt: read input wf with ikpt,npw= 4 4730, make ikpt,npw= 7 4730
- newkpt: read input wf with ikpt,npw= 3 2372, make ikpt,npw= 8 4744
- newkpt: read input wf with ikpt,npw= 5 4736, make ikpt,npw= 9 4736
- newkpt: read input wf with ikpt,npw= 6 2350, make ikpt,npw= 10 4700
- newkpt: read input wf with ikpt,npw= 7 4793, make ikpt,npw= 11 4793
- newkpt: read input wf with ikpt,npw= 8 4737, make ikpt,npw= 12 4737
- newkpt: read input wf with ikpt,npw= 9 4718, make ikpt,npw= 13 4718
- newkpt: read input wf with ikpt,npw= 8 4737, make ikpt,npw= 14 4737
- newkpt: read input wf with ikpt,npw= 8 4737, make ikpt,npw= 15 4737
- newkpt: read input wf with ikpt,npw= 10 4735, make ikpt,npw= 16 4735
- newkpt: read input wf with ikpt,npw= 11 4724, make ikpt,npw= 17 4724
- newkpt: read input wf with ikpt,npw= 10 4735, make ikpt,npw= 18 4735
- newkpt: read input wf with ikpt,npw= 9 4718, make ikpt,npw= 19 4718
- newkpt: read input wf with ikpt,npw= 11 4724, make ikpt,npw= 20 4724
- newkpt: read input wf with ikpt,npw= 12 4704, make ikpt,npw= 21 4704
- newkpt: read input wf with ikpt,npw= 11 4724, make ikpt,npw= 22 4724
- newkpt: read input wf with ikpt,npw= 8 4737, make ikpt,npw= 23 4737
- newkpt: read input wf with ikpt,npw= 10 4735, make ikpt,npw= 24 4735
- newkpt: read input wf with ikpt,npw= 11 4724, make ikpt,npw= 25 4724
- newkpt: read input wf with ikpt,npw= 10 4735, make ikpt,npw= 26 4735
- newkpt: read input wf with ikpt,npw= 13 4757, make ikpt,npw= 27 4757
- newkpt: read input wf with ikpt,npw= 14 4731, make ikpt,npw= 28 4731
- newkpt: read input wf with ikpt,npw= 15 4694, make ikpt,npw= 29 4694
- newkpt: read input wf with ikpt,npw= 14 4731, make ikpt,npw= 30 4731
- newkpt: read input wf with ikpt,npw= 14 4731, make ikpt,npw= 31 4731
- newkpt: read input wf with ikpt,npw= 16 4733, make ikpt,npw= 32 4733
- newkpt: read input wf with ikpt,npw= 17 4724, make ikpt,npw= 33 4724
- newkpt: read input wf with ikpt,npw= 16 4733, make ikpt,npw= 34 4733
- newkpt: read input wf with ikpt,npw= 15 4694, make ikpt,npw= 35 4694
- newkpt: read input wf with ikpt,npw= 17 4724, make ikpt,npw= 36 4724
- newkpt: read input wf with ikpt,npw= 18 4724, make ikpt,npw= 37 4724
- newkpt: read input wf with ikpt,npw= 17 4724, make ikpt,npw= 38 4724
- newkpt: read input wf with ikpt,npw= 14 4731, make ikpt,npw= 39 4731
- newkpt: read input wf with ikpt,npw= 16 4733, make ikpt,npw= 40 4733
- newkpt: read input wf with ikpt,npw= 17 4724, make ikpt,npw= 41 4724
- newkpt: read input wf with ikpt,npw= 16 4733, make ikpt,npw= 42 4733
- newkpt: read input wf with ikpt,npw= 19 4733, make ikpt,npw= 43 4733
- newkpt: read input wf with ikpt,npw= 20 4734, make ikpt,npw= 44 4734
- newkpt: read input wf with ikpt,npw= 21 4706, make ikpt,npw= 45 4706
- newkpt: read input wf with ikpt,npw= 20 4734, make ikpt,npw= 46 4734
- newkpt: read input wf with ikpt,npw= 20 4734, make ikpt,npw= 47 4734
- newkpt: read input wf with ikpt,npw= 22 4724, make ikpt,npw= 48 4724
- newkpt: read input wf with ikpt,npw= 23 4726, make ikpt,npw= 49 4726
- newkpt: read input wf with ikpt,npw= 22 4724, make ikpt,npw= 50 4724
- newkpt: read input wf with ikpt,npw= 21 4706, make ikpt,npw= 51 4706
- newkpt: read input wf with ikpt,npw= 23 4726, make ikpt,npw= 52 4726
- newkpt: read input wf with ikpt,npw= 24 4720, make ikpt,npw= 53 4720
- newkpt: read input wf with ikpt,npw= 23 4726, make ikpt,npw= 54 4726
- newkpt: read input wf with ikpt,npw= 20 4734, make ikpt,npw= 55 4734
- newkpt: read input wf with ikpt,npw= 22 4724, make ikpt,npw= 56 4724
- newkpt: read input wf with ikpt,npw= 23 4726, make ikpt,npw= 57 4726
- newkpt: read input wf with ikpt,npw= 22 4724, make ikpt,npw= 58 4724
- newkpt: read input wf with ikpt,npw= 25 4736, make ikpt,npw= 59 4736
- newkpt: read input wf with ikpt,npw= 26 4724, make ikpt,npw= 60 4724
- newkpt: read input wf with ikpt,npw= 27 4724, make ikpt,npw= 61 4724
- newkpt: read input wf with ikpt,npw= 26 4724, make ikpt,npw= 62 4724
- newkpt: read input wf with ikpt,npw= 26 4724, make ikpt,npw= 63 4724
- newkpt: read input wf with ikpt,npw= 28 4731, make ikpt,npw= 64 4731
- newkpt: read input wf with ikpt,npw= 29 4718, make ikpt,npw= 65 4718
- newkpt: read input wf with ikpt,npw= 28 4731, make ikpt,npw= 66 4731
- newkpt: read input wf with ikpt,npw= 27 4724, make ikpt,npw= 67 4724
- newkpt: read input wf with ikpt,npw= 29 4718, make ikpt,npw= 68 4718
- newkpt: read input wf with ikpt,npw= 30 4732, make ikpt,npw= 69 4732
- newkpt: read input wf with ikpt,npw= 29 4718, make ikpt,npw= 70 4718
- newkpt: read input wf with ikpt,npw= 26 4724, make ikpt,npw= 71 4724
- newkpt: read input wf with ikpt,npw= 28 4731, make ikpt,npw= 72 4731
- newkpt: read input wf with ikpt,npw= 29 4718, make ikpt,npw= 73 4718
- newkpt: read input wf with ikpt,npw= 28 4731, make ikpt,npw= 74 4731
- newkpt: read input wf with ikpt,npw= 31 2372, make ikpt,npw= 75 4744
- newkpt: read input wf with ikpt,npw= 32 4736, make ikpt,npw= 76 4736
- newkpt: read input wf with ikpt,npw= 33 2368, make ikpt,npw= 77 4736
- newkpt: read input wf with ikpt,npw= 32 4736, make ikpt,npw= 78 4736
- newkpt: read input wf with ikpt,npw= 34 4730, make ikpt,npw= 79 4730
- newkpt: read input wf with ikpt,npw= 35 4712, make ikpt,npw= 80 4712
- newkpt: read input wf with ikpt,npw= 34 4730, make ikpt,npw= 81 4730
- newkpt: read input wf with ikpt,npw= 33 2368, make ikpt,npw= 82 4736
- newkpt: read input wf with ikpt,npw= 35 4712, make ikpt,npw= 83 4712
- newkpt: read input wf with ikpt,npw= 36 2348, make ikpt,npw= 84 4696

================================================================================
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and
eigenvalues=
6.04E-21 5.07E-21 8.15E-21 6.49E-21 4.31E-21 3.68E-21 3.68E-21
3.68E-21
1.72E-21 2.44E-21 3.79E-21 4.18E-21 5.92E-21 8.90E-21 1.52E-21
6.09E-21
4.93E-21 9.23E-21 3.62E-21 6.32E-21 5.32E-21 7.95E-21
-1.6762E+00 -9.3073E-01 -9.2802E-01 -9.2802E-01 -8.0583E-01 -8.0324E-01
-8.0246E-01 -8.0246E-01 -7.9848E-01 -6.4791E-01 -5.7906E-01 -5.4177E-01
-3.0250E-01 -1.4530E-01 -1.4530E-01 -1.0438E-01 -7.3995E-02 -4.9309E-02
-4.9309E-02 -2.7381E-02 -2.7381E-02 -1.9529E-02
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and
eigenvalues=
7.85E-21 8.94E-21 5.16E-21 6.14E-21 4.85E-21 6.03E-21 3.72E-21
2.65E-21
2.07E-21 2.09E-21 3.11E-21 1.49E-21 5.23E-21 5.12E-21 8.75E-21
8.41E-21
4.62E-21 7.86E-21 3.65E-21 6.06E-21 4.04E-21 8.83E-21
-1.6760E+00 -9.3294E-01 -9.2966E-01 -9.2788E-01 -8.0534E-01 -8.0339E-01
-8.0242E-01 -8.0239E-01 -7.9885E-01 -6.3303E-01 -5.8197E-01 -5.4005E-01
-3.1868E-01 -1.4290E-01 -1.3561E-01 -1.0820E-01 -7.8678E-02 -6.1843E-02
-5.4907E-02 -2.9466E-02 -2.1753E-02 -1.6722E-02
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and
eigenvalues=
2.57E-21 7.47E-21 5.07E-21 8.04E-21 3.49E-21 5.04E-21 3.80E-21
2.38E-21
3.13E-21 1.91E-21 8.03E-21 7.13E-21 4.14E-21 5.04E-21 6.36E-21
4.27E-21
2.21E-21 9.65E-21 6.03E-21 5.79E-21 7.11E-21 6.90E-21
-1.6759E+00 -9.3659E-01 -9.2968E-01 -9.2774E-01 -8.0595E-01 -8.0354E-01
-8.0239E-01 -8.0117E-01 -7.9921E-01 -6.0400E-01 -5.9964E-01 -5.3834E-01
-3.3292E-01 -1.3703E-01 -1.2014E-01 -1.0778E-01 -8.6859E-02 -8.3794E-02
-7.4489E-02 -2.5567E-02 -2.0400E-02 1.2684E-02
Non-SCF case, kpt 4 ( 0.00000 0.25000 0.00000), residuals and
eigenvalues=
7.95E-21 9.00E-21 5.31E-21 7.28E-21 8.81E-21 8.12E-21 8.61E-21
2.50E-21
8.82E-21 2.21E-21 4.16E-21 1.65E-21 5.32E-21 5.76E-21 8.07E-21
8.94E-21
5.55E-21 6.59E-21 4.58E-21 7.20E-21 3.83E-21 9.11E-21
-1.6760E+00 -9.3294E-01 -9.2966E-01 -9.2788E-01 -8.0534E-01 -8.0339E-01
-8.0242E-01 -8.0239E-01 -7.9885E-01 -6.3303E-01 -5.8197E-01 -5.4005E-01
-3.1868E-01 -1.4290E-01 -1.3561E-01 -1.0820E-01 -7.8678E-02 -6.1843E-02
-5.4907E-02 -2.9466E-02 -2.1753E-02 -1.6722E-02
Non-SCF case, kpt 5 ( 0.25000 0.25000 0.00000), residuals and
eigenvalues=
9.38E-21 4.55E-21 9.24E-21 5.32E-21 5.47E-21 7.06E-21 2.70E-21
3.33E-21
3.63E-21 4.01E-21 3.02E-21 2.54E-21 3.19E-21 7.38E-21 4.55E-21
7.63E-21
4.92E-21 3.68E-21 7.74E-21 5.88E-21 7.56E-21 8.46E-21
-1.6759E+00 -9.3313E-01 -9.3216E-01 -9.2877E-01 -8.0498E-01 -8.0416E-01
-8.0246E-01 -8.0135E-01 -7.9939E-01 -6.1947E-01 -5.8109E-01 -5.3889E-01
-3.3344E-01 -1.5085E-01 -1.3052E-01 -1.0729E-01 -8.9178E-02 -6.6749E-02
-5.8938E-02 -2.7234E-02 -1.7961E-02 -7.6641E-03
Non-SCF case, kpt 6 ( 0.50000 0.25000 0.00000), residuals and
eigenvalues=
2.62E-21 7.84E-21 6.07E-21 5.13E-21 3.18E-21 6.40E-21 2.75E-21
1.77E-21
3.59E-21 4.08E-21 6.27E-21 5.40E-21 3.56E-21 4.02E-21 2.06E-21
6.23E-21
6.68E-21 6.26E-21 5.77E-21 8.07E-21 6.73E-21 7.18E-21
-1.6758E+00 -9.3637E-01 -9.3248E-01 -9.2862E-01 -8.0573E-01 -8.0435E-01
-8.0221E-01 -8.0006E-01 -7.9993E-01 -5.9406E-01 -5.9202E-01 -5.3790E-01
-3.4831E-01 -1.5105E-01 -1.3057E-01 -1.1374E-01 -7.6567E-02 -7.0113E-02
-4.4540E-02 -4.3956E-02 -2.8572E-02 -1.8377E-02
Non-SCF case, kpt 7 ( -0.25000 0.25000 0.00000), residuals and
eigenvalues=
9.38E-21 4.55E-21 9.24E-21 5.32E-21 5.47E-21 7.06E-21 2.70E-21
3.33E-21
3.63E-21 4.01E-21 3.02E-21 2.54E-21 3.19E-21 7.38E-21 4.55E-21
7.63E-21
4.92E-21 3.68E-21 7.74E-21 5.88E-21 7.56E-21 8.46E-21
-1.6759E+00 -9.3313E-01 -9.3216E-01 -9.2877E-01 -8.0498E-01 -8.0416E-01
-8.0246E-01 -8.0135E-01 -7.9939E-01 -6.1947E-01 -5.8109E-01 -5.3889E-01
-3.3344E-01 -1.5085E-01 -1.3052E-01 -1.0729E-01 -8.9178E-02 -6.6749E-02
-5.8938E-02 -2.7234E-02 -1.7961E-02 -7.6641E-03
Non-SCF case, kpt 8 ( 0.00000 0.50000 0.00000), residuals and
eigenvalues=
2.69E-21 7.81E-21 5.29E-21 9.43E-21 9.84E-21 5.38E-21 8.68E-21
3.86E-21
9.87E-21 2.45E-21 9.54E-21 7.33E-21 4.32E-21 5.34E-21 6.57E-21
5.89E-21
3.14E-21 8.92E-21 6.72E-21 5.64E-21 7.33E-21 6.42E-21
-1.6759E+00 -9.3659E-01 -9.2968E-01 -9.2774E-01 -8.0595E-01 -8.0354E-01
-8.0239E-01 -8.0117E-01 -7.9921E-01 -6.0400E-01 -5.9964E-01 -5.3834E-01
-3.3292E-01 -1.3703E-01 -1.2014E-01 -1.0778E-01 -8.6859E-02 -8.3794E-02
-7.4489E-02 -2.5567E-02 -2.0400E-02 1.2684E-02
Non-SCF case, kpt 9 ( 0.25000 0.50000 0.00000), residuals and
eigenvalues=
2.72E-21 7.93E-21 6.70E-21 5.52E-21 9.66E-21 4.52E-21 4.43E-21
9.05E-21
1.33E-21 4.66E-21 7.22E-21 5.58E-21 3.75E-21 4.36E-21 2.36E-21
6.69E-21
7.16E-21 7.03E-21 6.64E-21 9.17E-21 6.76E-21 7.33E-21
-1.6758E+00 -9.3637E-01 -9.3248E-01 -9.2862E-01 -8.0573E-01 -8.0435E-01
-8.0221E-01 -8.0006E-01 -7.9993E-01 -5.9406E-01 -5.9202E-01 -5.3790E-01
-3.4831E-01 -1.5105E-01 -1.3057E-01 -1.1374E-01 -7.6567E-02 -7.0113E-02
-4.4540E-02 -4.3956E-02 -2.8572E-02 -1.8377E-02
Non-SCF case, kpt 10 ( 0.50000 0.50000 0.00000), residuals and
eigenvalues=
9.20E-21 7.29E-21 6.84E-21 4.95E-21 3.11E-21 3.12E-21 4.54E-21
3.66E-21
2.12E-21 3.96E-21 3.96E-21 5.44E-21 6.17E-21 3.24E-21 3.11E-21
2.28E-21
3.68E-21 6.41E-21 5.29E-21 5.20E-21 5.49E-21 9.62E-21
-1.6757E+00 -9.3616E-01 -9.3616E-01 -9.2847E-01 -8.0554E-01 -8.0554E-01
-8.0182E-01 -8.0063E-01 -7.9874E-01 -5.8334E-01 -5.8334E-01 -5.3832E-01
-3.6669E-01 -1.2551E-01 -1.2551E-01 -1.2536E-01 -1.1183E-01 -7.1599E-02
-5.1656E-02 -5.1656E-02 -2.0395E-02 -1.5965E-02
Non-SCF case, kpt 11 ( 0.00000 0.00000 0.10000), residuals and
eigenvalues=
7.98E-21 8.53E-21 6.64E-21 9.53E-21 6.93E-21 4.07E-21 4.96E-21
5.36E-21
3.96E-21 3.67E-21 9.27E-21 8.56E-21 5.92E-21 9.99E-21 5.86E-21
9.54E-21
6.51E-21 6.37E-21 9.84E-21 6.32E-21 8.75E-21 7.33E-21
-1.6762E+00 -9.3082E-01 -9.2802E-01 -9.2802E-01 -8.0582E-01 -8.0323E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4738E-01 -5.7906E-01 -5.4205E-01
-3.0357E-01 -1.4570E-01 -1.4570E-01 -1.0138E-01 -7.4208E-02 -4.8867E-02
-4.8867E-02 -2.6976E-02 -2.6976E-02 -2.1573E-02
Non-SCF case, kpt 12 ( 0.25000 0.00000 0.10000), residuals and
eigenvalues=
6.71E-21 5.27E-21 7.73E-21 7.15E-21 6.37E-21 2.61E-21 4.16E-21
7.93E-21
2.74E-21 9.09E-21 4.60E-21 4.88E-21 8.71E-21 6.64E-21 8.10E-21
6.39E-21
7.16E-21 6.04E-21 8.53E-21 3.61E-21 9.21E-21 5.91E-21
-1.6760E+00 -9.3295E-01 -9.2971E-01 -9.2788E-01 -8.0535E-01 -8.0339E-01
-8.0242E-01 -8.0238E-01 -7.9885E-01 -6.3258E-01 -5.8195E-01 -5.4018E-01
-3.1922E-01 -1.4417E-01 -1.3582E-01 -1.0711E-01 -7.8668E-02 -6.2164E-02
-5.5076E-02 -2.8437E-02 -2.1145E-02 -1.7691E-02
Non-SCF case, kpt 13 ( 0.50000 0.00000 0.10000), residuals and
eigenvalues=
3.17E-21 5.15E-21 6.58E-21 8.89E-21 2.91E-21 6.84E-21 2.92E-21
7.24E-21
8.01E-21 9.18E-21 9.99E-21 8.16E-21 4.60E-21 9.14E-21 4.47E-21
4.62E-21
7.22E-21 9.58E-21 5.78E-21 6.73E-21 9.72E-21 7.36E-21
-1.6759E+00 -9.3658E-01 -9.2974E-01 -9.2774E-01 -8.0599E-01 -8.0354E-01
-8.0239E-01 -8.0117E-01 -7.9921E-01 -6.0358E-01 -5.9963E-01 -5.3832E-01
-3.3307E-01 -1.3862E-01 -1.1983E-01 -1.1061E-01 -8.7179E-02 -8.4656E-02
-7.0456E-02 -2.4413E-02 -2.1709E-02 1.1458E-02
Non-SCF case, kpt 14 ( -0.25000 0.00000 0.10000), residuals and
eigenvalues=
6.71E-21 5.27E-21 7.73E-21 7.15E-21 6.37E-21 2.61E-21 4.16E-21
7.93E-21
2.74E-21 9.09E-21 4.60E-21 4.88E-21 8.71E-21 6.64E-21 8.10E-21
6.39E-21
7.16E-21 6.04E-21 8.53E-21 3.61E-21 9.21E-21 5.91E-21
-1.6760E+00 -9.3295E-01 -9.2971E-01 -9.2788E-01 -8.0535E-01 -8.0339E-01
-8.0242E-01 -8.0238E-01 -7.9885E-01 -6.3258E-01 -5.8195E-01 -5.4018E-01
-3.1922E-01 -1.4417E-01 -1.3582E-01 -1.0711E-01 -7.8668E-02 -6.2164E-02
-5.5076E-02 -2.8437E-02 -2.1145E-02 -1.7691E-02
Non-SCF case, kpt 15 ( 0.00000 0.25000 0.10000), residuals and
eigenvalues=
6.81E-21 5.82E-21 8.04E-21 7.62E-21 5.05E-21 7.82E-21 6.54E-21
9.37E-21
9.51E-21 9.52E-21 5.31E-21 5.02E-21 8.78E-21 7.11E-21 8.79E-21
6.56E-21
7.96E-21 6.93E-21 9.04E-21 4.64E-21 9.57E-21 6.39E-21
-1.6760E+00 -9.3295E-01 -9.2971E-01 -9.2788E-01 -8.0535E-01 -8.0339E-01
-8.0242E-01 -8.0238E-01 -7.9885E-01 -6.3258E-01 -5.8195E-01 -5.4018E-01
-3.1922E-01 -1.4417E-01 -1.3582E-01 -1.0711E-01 -7.8668E-02 -6.2164E-02
-5.5076E-02 -2.8437E-02 -2.1145E-02 -1.7691E-02
Non-SCF case, kpt 16 ( 0.25000 0.25000 0.10000), residuals and
eigenvalues=
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21
8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21
7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.63E-21
-1.6759E+00 -9.3314E-01 -9.3216E-01 -9.2882E-01 -8.0498E-01 -8.0418E-01
-8.0245E-01 -8.0135E-01 -7.9939E-01 -6.1911E-01 -5.8108E-01 -5.3887E-01
-3.3352E-01 -1.5285E-01 -1.3220E-01 -1.0780E-01 -8.7552E-02 -6.5989E-02
-5.7531E-02 -2.7173E-02 -1.8869E-02 -8.0129E-03
Non-SCF case, kpt 17 ( 0.50000 0.25000 0.10000), residuals and
eigenvalues=
2.23E-21 5.20E-21 4.39E-21 9.14E-21 7.85E-21 8.11E-21 2.87E-21
9.51E-21
7.88E-21 9.32E-21 9.09E-21 9.17E-21 2.68E-21 7.94E-21 6.86E-21
8.42E-21
9.61E-21 4.20E-21 5.33E-21 6.78E-21 7.99E-21 7.90E-21
-1.6758E+00 -9.3637E-01 -9.3249E-01 -9.2868E-01 -8.0575E-01 -8.0434E-01
-8.0220E-01 -8.0006E-01 -7.9992E-01 -5.9381E-01 -5.9201E-01 -5.3773E-01
-3.4809E-01 -1.5346E-01 -1.3260E-01 -1.1501E-01 -7.4465E-02 -6.9420E-02
-4.4217E-02 -4.3004E-02 -2.9080E-02 -1.9328E-02
Non-SCF case, kpt 18 ( -0.25000 0.25000 0.10000), residuals and
eigenvalues=
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21
8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21
7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.62E-21
-1.6759E+00 -9.3314E-01 -9.3216E-01 -9.2882E-01 -8.0498E-01 -8.0418E-01
-8.0245E-01 -8.0135E-01 -7.9939E-01 -6.1911E-01 -5.8108E-01 -5.3887E-01
-3.3352E-01 -1.5285E-01 -1.3220E-01 -1.0780E-01 -8.7552E-02 -6.5989E-02
-5.7531E-02 -2.7173E-02 -1.8869E-02 -8.0129E-03
Non-SCF case, kpt 19 ( 0.00000 0.50000 0.10000), residuals and
eigenvalues=
3.20E-21 5.70E-21 6.80E-21 9.57E-21 4.04E-21 2.74E-21 4.61E-21
8.86E-21
4.04E-21 9.59E-21 6.94E-21 8.34E-21 4.64E-21 9.93E-21 5.33E-21
5.39E-21
7.75E-21 6.59E-21 6.74E-21 7.33E-21 2.81E-21 7.92E-21
-1.6759E+00 -9.3658E-01 -9.2974E-01 -9.2774E-01 -8.0599E-01 -8.0354E-01
-8.0239E-01 -8.0117E-01 -7.9921E-01 -6.0358E-01 -5.9963E-01 -5.3832E-01
-3.3307E-01 -1.3862E-01 -1.1983E-01 -1.1061E-01 -8.7179E-02 -8.4656E-02
-7.0456E-02 -2.4413E-02 -2.1709E-02 1.1458E-02
Non-SCF case, kpt 20 ( 0.25000 0.50000 0.10000), residuals and
eigenvalues=
2.28E-21 5.83E-21 5.01E-21 9.37E-21 7.52E-21 5.26E-21 7.08E-21
5.52E-21
3.37E-21 9.85E-21 9.62E-21 9.35E-21 2.84E-21 8.31E-21 7.27E-21
8.99E-21
9.81E-21 5.33E-21 6.66E-21 7.38E-21 8.66E-21 8.41E-21
-1.6758E+00 -9.3637E-01 -9.3249E-01 -9.2868E-01 -8.0575E-01 -8.0434E-01
-8.0220E-01 -8.0006E-01 -7.9992E-01 -5.9381E-01 -5.9201E-01 -5.3773E-01
-3.4809E-01 -1.5346E-01 -1.3260E-01 -1.1501E-01 -7.4465E-02 -6.9420E-02
-4.4217E-02 -4.3004E-02 -2.9080E-02 -1.9328E-02
Non-SCF case, kpt 21 ( 0.50000 0.50000 0.10000), residuals and
eigenvalues=
5.18E-21 5.41E-21 2.68E-21 3.14E-21 2.46E-21 2.42E-21 6.17E-21
2.12E-21
5.33E-21 8.80E-21 7.93E-21 7.43E-21 7.82E-21 9.57E-21 7.91E-21
3.92E-21
7.24E-21 9.28E-21 8.95E-21 8.47E-21 7.33E-21 5.25E-21
-1.6757E+00 -9.3617E-01 -9.3617E-01 -9.2853E-01 -8.0553E-01 -8.0553E-01
-8.0181E-01 -8.0061E-01 -7.9874E-01 -5.8334E-01 -5.8334E-01 -5.3791E-01
-3.6625E-01 -1.2788E-01 -1.2788E-01 -1.2655E-01 -1.1509E-01 -7.1599E-02
-4.8162E-02 -4.8162E-02 -2.2083E-02 -1.5985E-02
Non-SCF case, kpt 22 ( -0.25000 0.50000 0.10000), residuals and
eigenvalues=
2.28E-21 5.83E-21 5.01E-21 9.37E-21 7.52E-21 5.26E-21 7.08E-21
5.52E-21
3.37E-21 9.85E-21 9.62E-21 9.35E-21 2.84E-21 8.31E-21 7.27E-21
8.99E-21
9.81E-21 5.33E-21 6.66E-21 7.38E-21 8.66E-21 8.41E-21
-1.6758E+00 -9.3637E-01 -9.3249E-01 -9.2868E-01 -8.0575E-01 -8.0434E-01
-8.0220E-01 -8.0006E-01 -7.9992E-01 -5.9381E-01 -5.9201E-01 -5.3773E-01
-3.4809E-01 -1.5346E-01 -1.3260E-01 -1.1501E-01 -7.4465E-02 -6.9420E-02
-4.4217E-02 -4.3004E-02 -2.9080E-02 -1.9328E-02
Non-SCF case, kpt 23 ( 0.00000 -0.25000 0.10000), residuals and
eigenvalues=
6.81E-21 5.82E-21 8.04E-21 7.62E-21 5.05E-21 7.82E-21 6.54E-21
9.37E-21
9.51E-21 9.52E-21 5.31E-21 5.02E-21 8.78E-21 7.11E-21 8.79E-21
6.56E-21
7.96E-21 6.93E-21 9.04E-21 4.64E-21 9.57E-21 6.39E-21
-1.6760E+00 -9.3295E-01 -9.2971E-01 -9.2788E-01 -8.0535E-01 -8.0339E-01
-8.0242E-01 -8.0238E-01 -7.9885E-01 -6.3258E-01 -5.8195E-01 -5.4018E-01
-3.1922E-01 -1.4417E-01 -1.3582E-01 -1.0711E-01 -7.8668E-02 -6.2164E-02
-5.5076E-02 -2.8437E-02 -2.1145E-02 -1.7691E-02
Non-SCF case, kpt 24 ( 0.25000 -0.25000 0.10000), residuals and
eigenvalues=
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21
8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21
7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.63E-21
-1.6759E+00 -9.3314E-01 -9.3216E-01 -9.2882E-01 -8.0498E-01 -8.0418E-01
-8.0245E-01 -8.0135E-01 -7.9939E-01 -6.1911E-01 -5.8108E-01 -5.3887E-01
-3.3352E-01 -1.5285E-01 -1.3220E-01 -1.0780E-01 -8.7552E-02 -6.5989E-02
-5.7531E-02 -2.7173E-02 -1.8869E-02 -8.0129E-03
Non-SCF case, kpt 25 ( 0.50000 -0.25000 0.10000), residuals and
eigenvalues=
2.23E-21 5.20E-21 4.39E-21 9.14E-21 7.85E-21 8.11E-21 2.87E-21
9.51E-21
7.88E-21 9.32E-21 9.09E-21 9.17E-21 2.68E-21 7.94E-21 6.86E-21
8.42E-21
9.61E-21 4.20E-21 5.33E-21 6.78E-21 7.99E-21 7.90E-21
-1.6758E+00 -9.3637E-01 -9.3249E-01 -9.2868E-01 -8.0575E-01 -8.0434E-01
-8.0220E-01 -8.0006E-01 -7.9992E-01 -5.9381E-01 -5.9201E-01 -5.3773E-01
-3.4809E-01 -1.5346E-01 -1.3260E-01 -1.1501E-01 -7.4465E-02 -6.9420E-02
-4.4217E-02 -4.3004E-02 -2.9080E-02 -1.9328E-02
Non-SCF case, kpt 26 ( -0.25000 -0.25000 0.10000), residuals and
eigenvalues=
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21
8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21
7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.63E-21
-1.6759E+00 -9.3314E-01 -9.3216E-01 -9.2882E-01 -8.0498E-01 -8.0418E-01
-8.0245E-01 -8.0135E-01 -7.9939E-01 -6.1911E-01 -5.8108E-01 -5.3887E-01
-3.3352E-01 -1.5285E-01 -1.3220E-01 -1.0780E-01 -8.7552E-02 -6.5989E-02
-5.7531E-02 -2.7173E-02 -1.8869E-02 -8.0129E-03
Non-SCF case, kpt 27 ( 0.00000 0.00000 0.20000), residuals and
eigenvalues=
7.92E-21 6.81E-21 5.53E-21 3.23E-21 5.00E-21 5.49E-21 6.28E-21
9.55E-21
4.88E-21 6.57E-21 8.49E-21 5.95E-21 7.91E-21 8.27E-21 9.27E-21
7.93E-21
3.71E-21 6.50E-21 7.50E-21 4.48E-21 9.09E-21 9.98E-21
-1.6762E+00 -9.3103E-01 -9.2802E-01 -9.2802E-01 -8.0581E-01 -8.0319E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4597E-01 -5.7907E-01 -5.4280E-01
-3.0624E-01 -1.4675E-01 -1.4675E-01 -9.3431E-02 -7.4786E-02 -4.7713E-02
-4.7713E-02 -2.6434E-02 -2.5900E-02 -2.5900E-02
Non-SCF case, kpt 28 ( 0.25000 0.00000 0.20000), residuals and
eigenvalues=
8.56E-21 5.87E-21 6.04E-21 3.66E-21 3.61E-21 6.16E-21 3.81E-21
3.30E-21
7.51E-21 8.07E-21 6.95E-21 5.08E-21 8.77E-21 7.87E-21 8.60E-21
6.62E-21
8.20E-21 4.92E-21 6.30E-21 5.69E-21 3.27E-21 6.61E-21
-1.6760E+00 -9.3298E-01 -9.2985E-01 -9.2788E-01 -8.0537E-01 -8.0340E-01
-8.0243E-01 -8.0237E-01 -7.9885E-01 -6.3138E-01 -5.8189E-01 -5.4053E-01
-3.2060E-01 -1.4726E-01 -1.3638E-01 -1.0446E-01 -7.8639E-02 -6.2839E-02
-5.5763E-02 -2.5882E-02 -2.3494E-02 -1.5752E-02
Non-SCF case, kpt 29 ( 0.50000 0.00000 0.20000), residuals and
eigenvalues=
3.86E-21 5.42E-21 5.06E-21 7.23E-21 3.69E-21 4.15E-21 5.31E-21
9.88E-21
8.57E-21 5.63E-21 5.93E-21 8.64E-21 8.22E-21 9.13E-21 9.67E-21
7.41E-21
6.37E-21 5.60E-21 8.20E-21 7.94E-21 6.14E-21 7.42E-21
-1.6759E+00 -9.3655E-01 -9.2989E-01 -9.2773E-01 -8.0610E-01 -8.0353E-01
-8.0240E-01 -8.0115E-01 -7.9922E-01 -6.0246E-01 -5.9961E-01 -5.3829E-01
-3.3347E-01 -1.4268E-01 -1.1902E-01 -1.1616E-01 -8.8037E-02 -8.6785E-02
-6.1641E-02 -2.5077E-02 -2.1544E-02 8.1729E-03
Non-SCF case, kpt 30 ( -0.25000 0.00000 0.20000), residuals and
eigenvalues=
8.56E-21 5.87E-21 6.04E-21 3.66E-21 3.61E-21 6.16E-21 3.81E-21
3.30E-21
7.51E-21 8.07E-21 6.95E-21 5.08E-21 8.77E-21 7.87E-21 8.60E-21
6.62E-21
8.20E-21 4.92E-21 6.30E-21 5.69E-21 3.27E-21 6.61E-21
-1.6760E+00 -9.3298E-01 -9.2985E-01 -9.2788E-01 -8.0537E-01 -8.0340E-01
-8.0243E-01 -8.0237E-01 -7.9885E-01 -6.3138E-01 -5.8189E-01 -5.4053E-01
-3.2060E-01 -1.4726E-01 -1.3638E-01 -1.0446E-01 -7.8639E-02 -6.2839E-02
-5.5763E-02 -2.5882E-02 -2.3494E-02 -1.5752E-02
Non-SCF case, kpt 31 ( 0.00000 0.25000 0.20000), residuals and
eigenvalues=
8.61E-21 6.43E-21 6.38E-21 4.13E-21 9.70E-21 4.88E-21 4.07E-21
7.88E-21
5.00E-21 8.54E-21 8.08E-21 5.23E-21 8.86E-21 8.44E-21 9.34E-21
7.11E-21
8.87E-21 5.85E-21 6.75E-21 5.77E-21 3.75E-21 7.25E-21
-1.6760E+00 -9.3298E-01 -9.2985E-01 -9.2788E-01 -8.0537E-01 -8.0340E-01
-8.0243E-01 -8.0237E-01 -7.9885E-01 -6.3138E-01 -5.8189E-01 -5.4053E-01
-3.2060E-01 -1.4726E-01 -1.3638E-01 -1.0446E-01 -7.8639E-02 -6.2839E-02
-5.5763E-02 -2.5882E-02 -2.3494E-02 -1.5752E-02
Non-SCF case, kpt 32 ( 0.25000 0.25000 0.20000), residuals and
eigenvalues=
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21
6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21
8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
-1.6759E+00 -9.3317E-01 -9.3216E-01 -9.2895E-01 -8.0497E-01 -8.0424E-01
-8.0242E-01 -8.0135E-01 -7.9937E-01 -6.1816E-01 -5.8106E-01 -5.3884E-01
-3.3373E-01 -1.5734E-01 -1.3618E-01 -1.0974E-01 -8.3807E-02 -6.4945E-02
-5.3391E-02 -2.6924E-02 -2.0996E-02 -8.5822E-03
Non-SCF case, kpt 33 ( 0.50000 0.25000 0.20000), residuals and
eigenvalues=
5.07E-21 4.86E-21 8.56E-21 7.77E-21 2.60E-21 5.77E-21 3.75E-21
5.67E-21
5.32E-21 8.04E-21 9.26E-21 8.11E-21 8.26E-21 9.82E-21 7.61E-21
9.20E-21
9.30E-21 8.31E-21 9.79E-21 6.02E-21 7.21E-21 6.27E-21
-1.6758E+00 -9.3636E-01 -9.3251E-01 -9.2882E-01 -8.0578E-01 -8.0433E-01
-8.0217E-01 -8.0006E-01 -7.9988E-01 -5.9314E-01 -5.9199E-01 -5.3727E-01
-3.4749E-01 -1.5907E-01 -1.3750E-01 -1.1821E-01 -7.0824E-02 -6.8296E-02
-4.4737E-02 -3.9086E-02 -2.9053E-02 -2.1401E-02
Non-SCF case, kpt 34 ( -0.25000 0.25000 0.20000), residuals and
eigenvalues=
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21
6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21
8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
-1.6759E+00 -9.3317E-01 -9.3216E-01 -9.2895E-01 -8.0497E-01 -8.0424E-01
-8.0242E-01 -8.0135E-01 -7.9937E-01 -6.1816E-01 -5.8106E-01 -5.3884E-01
-3.3373E-01 -1.5734E-01 -1.3618E-01 -1.0974E-01 -8.3807E-02 -6.4945E-02
-5.3391E-02 -2.6924E-02 -2.0996E-02 -8.5822E-03
Non-SCF case, kpt 35 ( 0.00000 0.50000 0.20000), residuals and
eigenvalues=
3.88E-21 5.97E-21 5.30E-21 7.47E-21 4.67E-21 6.48E-21 2.57E-21
3.39E-21
6.33E-21 6.15E-21 6.19E-21 8.78E-21 8.39E-21 9.77E-21 5.39E-21
7.95E-21
6.58E-21 5.98E-21 9.13E-21 7.93E-21 6.70E-21 8.04E-21
-1.6759E+00 -9.3655E-01 -9.2989E-01 -9.2773E-01 -8.0610E-01 -8.0353E-01
-8.0240E-01 -8.0115E-01 -7.9922E-01 -6.0246E-01 -5.9961E-01 -5.3829E-01
-3.3347E-01 -1.4268E-01 -1.1902E-01 -1.1616E-01 -8.8037E-02 -8.6785E-02
-6.1641E-02 -2.5077E-02 -2.1544E-02 8.1729E-03
Non-SCF case, kpt 36 ( 0.25000 0.50000 0.20000), residuals and
eigenvalues=
5.16E-21 5.45E-21 9.15E-21 8.02E-21 9.79E-21 6.12E-21 9.40E-21
5.10E-21
6.86E-21 8.53E-21 9.91E-21 8.24E-21 8.48E-21 5.74E-21 8.03E-21
9.87E-21
9.64E-21 9.15E-21 5.19E-21 6.82E-21 7.90E-21 6.34E-21
-1.6758E+00 -9.3636E-01 -9.3251E-01 -9.2882E-01 -8.0578E-01 -8.0433E-01
-8.0217E-01 -8.0006E-01 -7.9988E-01 -5.9314E-01 -5.9199E-01 -5.3727E-01
-3.4749E-01 -1.5907E-01 -1.3750E-01 -1.1821E-01 -7.0824E-02 -6.8296E-02
-4.4737E-02 -3.9086E-02 -2.9053E-02 -2.1401E-02
Non-SCF case, kpt 37 ( 0.50000 0.50000 0.20000), residuals and
eigenvalues=
7.91E-21 8.37E-21 6.62E-21 2.77E-21 3.62E-21 4.84E-21 4.86E-21
4.45E-21
2.21E-21 4.43E-21 2.80E-21 1.68E-21 2.56E-21 6.86E-21 8.13E-21
7.59E-21
8.65E-21 4.64E-21 4.50E-21 6.32E-21 6.32E-21 1.90E-21
-1.6757E+00 -9.3617E-01 -9.3617E-01 -9.2871E-01 -8.0550E-01 -8.0550E-01
-8.0178E-01 -8.0054E-01 -7.9873E-01 -5.8333E-01 -5.8333E-01 -5.3682E-01
-3.6506E-01 -1.3332E-01 -1.3332E-01 -1.2970E-01 -1.2314E-01 -7.1579E-02
-3.9755E-02 -3.9755E-02 -2.6123E-02 -1.6013E-02
Non-SCF case, kpt 38 ( -0.25000 0.50000 0.20000), residuals and
eigenvalues=
5.16E-21 5.45E-21 9.15E-21 8.02E-21 9.79E-21 6.12E-21 9.40E-21
5.10E-21
6.86E-21 8.53E-21 9.91E-21 8.24E-21 8.48E-21 5.74E-21 8.03E-21
9.87E-21
9.64E-21 9.15E-21 5.19E-21 6.82E-21 7.90E-21 6.34E-21
-1.6758E+00 -9.3636E-01 -9.3251E-01 -9.2882E-01 -8.0578E-01 -8.0433E-01
-8.0217E-01 -8.0006E-01 -7.9988E-01 -5.9314E-01 -5.9199E-01 -5.3727E-01
-3.4749E-01 -1.5907E-01 -1.3750E-01 -1.1821E-01 -7.0824E-02 -6.8296E-02
-4.4737E-02 -3.9086E-02 -2.9053E-02 -2.1401E-02
Non-SCF case, kpt 39 ( 0.00000 -0.25000 0.20000), residuals and
eigenvalues=
8.61E-21 6.43E-21 6.38E-21 4.13E-21 9.70E-21 4.88E-21 4.07E-21
7.88E-21
5.00E-21 8.54E-21 8.08E-21 5.23E-21 8.86E-21 8.44E-21 9.34E-21
7.11E-21
8.87E-21 5.85E-21 6.75E-21 5.77E-21 3.75E-21 7.25E-21
-1.6760E+00 -9.3298E-01 -9.2985E-01 -9.2788E-01 -8.0537E-01 -8.0340E-01
-8.0243E-01 -8.0237E-01 -7.9885E-01 -6.3138E-01 -5.8189E-01 -5.4053E-01
-3.2060E-01 -1.4726E-01 -1.3638E-01 -1.0446E-01 -7.8639E-02 -6.2839E-02
-5.5763E-02 -2.5882E-02 -2.3494E-02 -1.5752E-02
Non-SCF case, kpt 40 ( 0.25000 -0.25000 0.20000), residuals and
eigenvalues=
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21
6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21
8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
-1.6759E+00 -9.3317E-01 -9.3216E-01 -9.2895E-01 -8.0497E-01 -8.0424E-01
-8.0242E-01 -8.0135E-01 -7.9937E-01 -6.1816E-01 -5.8106E-01 -5.3884E-01
-3.3373E-01 -1.5734E-01 -1.3618E-01 -1.0974E-01 -8.3807E-02 -6.4945E-02
-5.3391E-02 -2.6924E-02 -2.0996E-02 -8.5822E-03
Non-SCF case, kpt 41 ( 0.50000 -0.25000 0.20000), residuals and
eigenvalues=
5.07E-21 4.86E-21 8.56E-21 7.77E-21 2.60E-21 5.77E-21 3.75E-21
5.67E-21
5.32E-21 8.04E-21 9.26E-21 8.11E-21 8.26E-21 9.82E-21 7.61E-21
9.20E-21
9.30E-21 8.31E-21 9.79E-21 6.02E-21 7.21E-21 6.27E-21
-1.6758E+00 -9.3636E-01 -9.3251E-01 -9.2882E-01 -8.0578E-01 -8.0433E-01
-8.0217E-01 -8.0006E-01 -7.9988E-01 -5.9314E-01 -5.9199E-01 -5.3727E-01
-3.4749E-01 -1.5907E-01 -1.3750E-01 -1.1821E-01 -7.0824E-02 -6.8296E-02
-4.4737E-02 -3.9086E-02 -2.9053E-02 -2.1401E-02
Non-SCF case, kpt 42 ( -0.25000 -0.25000 0.20000), residuals and
eigenvalues=
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21
6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21
8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
-1.6759E+00 -9.3317E-01 -9.3216E-01 -9.2895E-01 -8.0497E-01 -8.0424E-01
-8.0242E-01 -8.0135E-01 -7.9937E-01 -6.1816E-01 -5.8106E-01 -5.3884E-01
-3.3373E-01 -1.5734E-01 -1.3618E-01 -1.0974E-01 -8.3807E-02 -6.4945E-02
-5.3391E-02 -2.6924E-02 -2.0996E-02 -8.5822E-03
Non-SCF case, kpt 43 ( 0.00000 0.00000 0.30000), residuals and
eigenvalues=
9.11E-21 8.59E-21 8.53E-21 3.57E-21 8.80E-21 6.23E-21 5.74E-21
8.72E-21
5.37E-21 6.55E-21 9.75E-21 7.05E-21 4.47E-21 5.14E-21 5.81E-21
8.35E-21
7.66E-21 8.69E-21 8.82E-21 9.21E-21 8.65E-21 8.33E-21
-1.6762E+00 -9.3130E-01 -9.2803E-01 -9.2803E-01 -8.0580E-01 -8.0315E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4419E-01 -5.7909E-01 -5.4378E-01
-3.0935E-01 -1.4801E-01 -1.4801E-01 -8.3546E-02 -7.5525E-02 -4.6305E-02
-4.6305E-02 -3.1109E-02 -2.4580E-02 -2.4580E-02
Non-SCF case, kpt 44 ( 0.25000 0.00000 0.30000), residuals and
eigenvalues=
4.30E-21 3.74E-21 4.40E-21 2.67E-21 4.69E-21 8.30E-21 4.89E-21
7.68E-21
2.23E-21 6.63E-21 7.39E-21 7.11E-21 6.99E-21 6.09E-21 5.42E-21
6.07E-21
6.84E-21 9.74E-21 3.57E-21 8.15E-21 4.19E-21 9.21E-21
-1.6760E+00 -9.3303E-01 -9.3001E-01 -9.2787E-01 -8.0540E-01 -8.0342E-01
-8.0243E-01 -8.0235E-01 -7.9886E-01 -6.2987E-01 -5.8182E-01 -5.4101E-01
-3.2225E-01 -1.5077E-01 -1.3707E-01 -1.0139E-01 -7.8675E-02 -6.3425E-02
-5.7389E-02 -2.6761E-02 -2.2963E-02 -1.1795E-02
Non-SCF case, kpt 45 ( 0.50000 0.00000 0.30000), residuals and
eigenvalues=
3.84E-21 6.85E-21 8.72E-21 9.71E-21 2.13E-21 5.12E-21 9.32E-21
4.86E-21
3.75E-21 6.62E-21 8.32E-21 2.64E-21 6.93E-21 6.11E-21 7.52E-21
7.77E-21
7.76E-21 8.40E-21 9.37E-21 6.66E-21 9.08E-21 9.15E-21
-1.6759E+00 -9.3653E-01 -9.3007E-01 -9.2772E-01 -8.0623E-01 -8.0351E-01
-8.0241E-01 -8.0114E-01 -7.9923E-01 -6.0107E-01 -5.9959E-01 -5.3826E-01
-3.3396E-01 -1.4752E-01 -1.2119E-01 -1.1803E-01 -8.9204E-02 -8.9143E-02
-5.2227E-02 -2.9053E-02 -1.8237E-02 3.9109E-03
Non-SCF case, kpt 46 ( -0.25000 0.00000 0.30000), residuals and
eigenvalues=
4.30E-21 3.74E-21 4.40E-21 2.67E-21 4.69E-21 8.30E-21 4.89E-21
7.68E-21
2.23E-21 6.63E-21 7.39E-21 7.11E-21 6.99E-21 6.09E-21 5.42E-21
6.07E-21
6.84E-21 9.74E-21 3.57E-21 8.15E-21 4.19E-21 9.21E-21
-1.6760E+00 -9.3303E-01 -9.3001E-01 -9.2787E-01 -8.0540E-01 -8.0342E-01
-8.0243E-01 -8.0235E-01 -7.9886E-01 -6.2987E-01 -5.8182E-01 -5.4101E-01
-3.2225E-01 -1.5077E-01 -1.3707E-01 -1.0139E-01 -7.8675E-02 -6.3425E-02
-5.7389E-02 -2.6761E-02 -2.2963E-02 -1.1795E-02
Non-SCF case, kpt 47 ( 0.00000 0.25000 0.30000), residuals and
eigenvalues=
4.38E-21 4.28E-21 4.72E-21 3.29E-21 9.18E-21 5.19E-21 5.04E-21
3.82E-21
9.00E-21 6.76E-21 8.01E-21 7.25E-21 7.09E-21 6.50E-21 5.54E-21
6.53E-21
7.43E-21 9.89E-21 4.12E-21 8.35E-21 5.26E-21 9.96E-21
-1.6760E+00 -9.3303E-01 -9.3001E-01 -9.2787E-01 -8.0540E-01 -8.0342E-01
-8.0243E-01 -8.0235E-01 -7.9886E-01 -6.2987E-01 -5.8182E-01 -5.4101E-01
-3.2225E-01 -1.5077E-01 -1.3707E-01 -1.0139E-01 -7.8675E-02 -6.3425E-02
-5.7389E-02 -2.6761E-02 -2.2963E-02 -1.1795E-02
Non-SCF case, kpt 48 ( 0.25000 0.25000 0.30000), residuals and
eigenvalues=
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21
5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21
7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
-1.6759E+00 -9.3322E-01 -9.3216E-01 -9.2910E-01 -8.0495E-01 -8.0430E-01
-8.0238E-01 -8.0135E-01 -7.9935E-01 -6.1698E-01 -5.8104E-01 -5.3880E-01
-3.3399E-01 -1.6191E-01 -1.4048E-01 -1.1263E-01 -8.0579E-02 -6.4400E-02
-4.8317E-02 -2.6416E-02 -2.2813E-02 -8.9306E-03
Non-SCF case, kpt 49 ( 0.50000 0.25000 0.30000), residuals and
eigenvalues=
7.38E-21 4.33E-21 1.00E-20 7.57E-21 1.68E-21 6.52E-21 6.08E-21
5.92E-21
5.14E-21 8.50E-21 4.30E-21 6.07E-21 9.88E-21 5.33E-21 6.44E-21
3.62E-21
6.61E-21 4.12E-21 7.37E-21 8.94E-21 9.54E-21 9.77E-21
-1.6758E+00 -9.3635E-01 -9.3253E-01 -9.2899E-01 -8.0583E-01 -8.0432E-01
-8.0214E-01 -8.0006E-01 -7.9985E-01 -5.9233E-01 -5.9197E-01 -5.3670E-01
-3.4673E-01 -1.6504E-01 -1.4293E-01 -1.2204E-01 -6.9830E-02 -6.7680E-02
-4.4652E-02 -3.5133E-02 -2.6517E-02 -2.2711E-02
Non-SCF case, kpt 50 ( -0.25000 0.25000 0.30000), residuals and
eigenvalues=
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21
5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21
7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
-1.6759E+00 -9.3322E-01 -9.3216E-01 -9.2910E-01 -8.0495E-01 -8.0430E-01
-8.0238E-01 -8.0135E-01 -7.9935E-01 -6.1698E-01 -5.8104E-01 -5.3880E-01
-3.3399E-01 -1.6191E-01 -1.4048E-01 -1.1263E-01 -8.0579E-02 -6.4400E-02
-4.8317E-02 -2.6416E-02 -2.2813E-02 -8.9306E-03
Non-SCF case, kpt 51 ( 0.00000 0.50000 0.30000), residuals and
eigenvalues=
3.88E-21 7.49E-21 8.94E-21 2.74E-21 9.79E-21 6.95E-21 4.39E-21
9.62E-21
1.18E-21 7.01E-21 8.84E-21 2.83E-21 7.02E-21 6.69E-21 7.80E-21
8.76E-21
8.66E-21 8.98E-21 2.65E-21 8.04E-21 1.85E-21 9.85E-21
-1.6759E+00 -9.3653E-01 -9.3007E-01 -9.2772E-01 -8.0623E-01 -8.0351E-01
-8.0241E-01 -8.0114E-01 -7.9923E-01 -6.0107E-01 -5.9959E-01 -5.3826E-01
-3.3396E-01 -1.4752E-01 -1.2119E-01 -1.1803E-01 -8.9204E-02 -8.9143E-02
-5.2227E-02 -2.9053E-02 -1.8237E-02 3.9109E-03
Non-SCF case, kpt 52 ( 0.25000 0.50000 0.30000), residuals and
eigenvalues=
7.47E-21 4.96E-21 7.66E-21 7.86E-21 9.01E-21 6.08E-21 5.46E-21
4.09E-21
6.73E-21 8.96E-21 4.89E-21 6.26E-21 9.93E-21 5.87E-21 6.67E-21
4.22E-21
6.78E-21 5.26E-21 8.63E-21 9.49E-21 9.65E-21 5.27E-21
-1.6758E+00 -9.3635E-01 -9.3253E-01 -9.2899E-01 -8.0583E-01 -8.0432E-01
-8.0214E-01 -8.0006E-01 -7.9985E-01 -5.9233E-01 -5.9197E-01 -5.3670E-01
-3.4673E-01 -1.6504E-01 -1.4293E-01 -1.2204E-01 -6.9830E-02 -6.7680E-02
-4.4652E-02 -3.5133E-02 -2.6517E-02 -2.2711E-02
Non-SCF case, kpt 53 ( 0.50000 0.50000 0.30000), residuals and
eigenvalues=
9.70E-21 7.98E-21 9.69E-21 7.51E-21 5.90E-21 3.71E-21 7.25E-21
9.25E-21
1.72E-21 5.03E-21 6.21E-21 2.70E-21 5.97E-21 7.74E-21 9.14E-21
5.63E-21
4.78E-21 4.65E-21 9.38E-21 7.53E-21 4.78E-21 1.24E-21
-1.6757E+00 -9.3618E-01 -9.3618E-01 -9.2892E-01 -8.0547E-01 -8.0547E-01
-8.0174E-01 -8.0045E-01 -7.9873E-01 -5.8332E-01 -5.8332E-01 -5.3547E-01
-3.6355E-01 -1.3898E-01 -1.3898E-01 -1.3371E-01 -1.3231E-01 -7.1537E-02
-3.0399E-02 -3.0309E-02 -3.0309E-02 -1.6024E-02
Non-SCF case, kpt 54 ( -0.25000 0.50000 0.30000), residuals and
eigenvalues=
7.47E-21 4.96E-21 7.66E-21 7.86E-21 9.01E-21 6.08E-21 5.46E-21
4.09E-21
6.73E-21 8.96E-21 4.89E-21 6.26E-21 9.93E-21 5.87E-21 6.67E-21
4.22E-21
6.78E-21 5.26E-21 8.63E-21 9.49E-21 9.65E-21 5.27E-21
-1.6758E+00 -9.3635E-01 -9.3253E-01 -9.2899E-01 -8.0583E-01 -8.0432E-01
-8.0214E-01 -8.0006E-01 -7.9985E-01 -5.9233E-01 -5.9197E-01 -5.3670E-01
-3.4673E-01 -1.6504E-01 -1.4293E-01 -1.2204E-01 -6.9830E-02 -6.7680E-02
-4.4652E-02 -3.5133E-02 -2.6517E-02 -2.2711E-02
Non-SCF case, kpt 55 ( 0.00000 -0.25000 0.30000), residuals and
eigenvalues=
4.38E-21 4.28E-21 4.72E-21 3.29E-21 9.18E-21 5.19E-21 5.04E-21
3.82E-21
9.00E-21 6.76E-21 8.01E-21 7.25E-21 7.09E-21 6.50E-21 5.54E-21
6.53E-21
7.43E-21 9.89E-21 4.12E-21 8.35E-21 5.26E-21 9.96E-21
-1.6760E+00 -9.3303E-01 -9.3001E-01 -9.2787E-01 -8.0540E-01 -8.0342E-01
-8.0243E-01 -8.0235E-01 -7.9886E-01 -6.2987E-01 -5.8182E-01 -5.4101E-01
-3.2225E-01 -1.5077E-01 -1.3707E-01 -1.0139E-01 -7.8675E-02 -6.3425E-02
-5.7389E-02 -2.6761E-02 -2.2963E-02 -1.1795E-02
Non-SCF case, kpt 56 ( 0.25000 -0.25000 0.30000), residuals and
eigenvalues=
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21
5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21
7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
-1.6759E+00 -9.3322E-01 -9.3216E-01 -9.2910E-01 -8.0495E-01 -8.0430E-01
-8.0238E-01 -8.0135E-01 -7.9935E-01 -6.1698E-01 -5.8104E-01 -5.3880E-01
-3.3399E-01 -1.6191E-01 -1.4048E-01 -1.1263E-01 -8.0579E-02 -6.4400E-02
-4.8317E-02 -2.6416E-02 -2.2813E-02 -8.9306E-03
Non-SCF case, kpt 57 ( 0.50000 -0.25000 0.30000), residuals and
eigenvalues=
7.38E-21 4.33E-21 1.00E-20 7.57E-21 1.68E-21 6.52E-21 6.08E-21
5.92E-21
5.14E-21 8.50E-21 4.30E-21 6.07E-21 9.88E-21 5.33E-21 6.44E-21
3.62E-21
6.61E-21 4.12E-21 7.37E-21 8.94E-21 9.54E-21 9.77E-21
-1.6758E+00 -9.3635E-01 -9.3253E-01 -9.2899E-01 -8.0583E-01 -8.0432E-01
-8.0214E-01 -8.0006E-01 -7.9985E-01 -5.9233E-01 -5.9197E-01 -5.3670E-01
-3.4673E-01 -1.6504E-01 -1.4293E-01 -1.2204E-01 -6.9830E-02 -6.7680E-02
-4.4652E-02 -3.5133E-02 -2.6517E-02 -2.2711E-02
Non-SCF case, kpt 58 ( -0.25000 -0.25000 0.30000), residuals and
eigenvalues=
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21
5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21
7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
-1.6759E+00 -9.3322E-01 -9.3216E-01 -9.2910E-01 -8.0495E-01 -8.0430E-01
-8.0238E-01 -8.0135E-01 -7.9935E-01 -6.1698E-01 -5.8104E-01 -5.3880E-01
-3.3399E-01 -1.6191E-01 -1.4048E-01 -1.1263E-01 -8.0579E-02 -6.4400E-02
-4.8317E-02 -2.6416E-02 -2.2813E-02 -8.9306E-03
Non-SCF case, kpt 59 ( 0.00000 0.00000 0.40000), residuals and
eigenvalues=
5.38E-21 4.76E-21 8.32E-21 8.38E-21 4.49E-21 2.45E-21 1.73E-21
1.73E-21
3.78E-21 7.67E-21 3.92E-21 6.98E-21 7.38E-21 9.66E-21 9.01E-21
6.70E-21
8.37E-21 5.35E-21 9.02E-21 9.21E-21 4.42E-21 5.87E-21
-1.6762E+00 -9.3151E-01 -9.2803E-01 -9.2803E-01 -8.0579E-01 -8.0311E-01
-8.0244E-01 -8.0244E-01 -7.9848E-01 -6.4270E-01 -5.7911E-01 -5.4463E-01
-3.1171E-01 -1.4901E-01 -1.4901E-01 -7.6128E-02 -7.5949E-02 -4.5172E-02
-4.5172E-02 -3.2840E-02 -2.3526E-02 -2.3526E-02
Non-SCF case, kpt 60 ( 0.25000 0.00000 0.40000), residuals and
eigenvalues=
4.46E-21 7.26E-21 4.07E-21 3.70E-21 3.28E-21 5.61E-21 3.84E-21
5.67E-21
4.48E-21 7.84E-21 7.31E-21 8.96E-21 7.30E-21 9.80E-21 8.95E-21
8.28E-21
7.75E-21 8.18E-21 3.41E-21 5.58E-21 9.46E-21 9.50E-21
-1.6760E+00 -9.3307E-01 -9.3014E-01 -9.2787E-01 -8.0542E-01 -8.0343E-01
-8.0243E-01 -8.0233E-01 -7.9886E-01 -6.2863E-01 -5.8176E-01 -5.4142E-01
-3.2354E-01 -1.5344E-01 -1.3763E-01 -9.8877E-02 -7.8803E-02 -6.3736E-02
-5.9605E-02 -2.8224E-02 -2.0745E-02 -8.6286E-03
Non-SCF case, kpt 61 ( 0.50000 0.00000 0.40000), residuals and
eigenvalues=
6.44E-21 2.26E-21 6.70E-21 4.94E-21 6.70E-21 7.77E-21 2.94E-21
9.55E-21
6.21E-21 6.67E-21 6.70E-21 7.86E-21 8.94E-21 7.13E-21 6.46E-21
6.95E-21
8.26E-21 6.40E-21 7.96E-21 9.99E-21 9.30E-21 9.29E-21
-1.6759E+00 -9.3651E-01 -9.3022E-01 -9.2771E-01 -8.0633E-01 -8.0350E-01
-8.0242E-01 -8.0113E-01 -7.9924E-01 -5.9993E-01 -5.9956E-01 -5.3824E-01
-3.3436E-01 -1.5130E-01 -1.2448E-01 -1.1721E-01 -9.1015E-02 -9.0085E-02
-4.4947E-02 -3.2068E-02 -1.5707E-02 1.4939E-04
Non-SCF case, kpt 62 ( -0.25000 0.00000 0.40000), residuals and
eigenvalues=
4.46E-21 7.26E-21 4.07E-21 3.70E-21 3.28E-21 5.61E-21 3.84E-21
5.67E-21
4.48E-21 7.84E-21 7.31E-21 8.96E-21 7.30E-21 9.80E-21 8.95E-21
8.28E-21
7.75E-21 8.18E-21 3.41E-21 5.58E-21 9.46E-21 9.50E-21
-1.6760E+00 -9.3307E-01 -9.3014E-01 -9.2787E-01 -8.0542E-01 -8.0343E-01
-8.0243E-01 -8.0233E-01 -7.9886E-01 -6.2863E-01 -5.8176E-01 -5.4142E-01
-3.2354E-01 -1.5344E-01 -1.3763E-01 -9.8877E-02 -7.8803E-02 -6.3736E-02
-5.9605E-02 -2.8224E-02 -2.0745E-02 -8.6286E-03
Non-SCF case, kpt 63 ( 0.00000 0.25000 0.40000), residuals and
eigenvalues=
4.54E-21 7.84E-21 4.43E-21 4.33E-21 9.43E-21 9.69E-21 6.16E-21
7.87E-21
4.16E-21 8.01E-21 8.39E-21 9.07E-21 7.41E-21 5.95E-21 9.53E-21
8.33E-21
8.63E-21 8.72E-21 3.79E-21 6.12E-21 2.84E-21 4.07E-21
-1.6760E+00 -9.3307E-01 -9.3014E-01 -9.2787E-01 -8.0542E-01 -8.0343E-01
-8.0243E-01 -8.0233E-01 -7.9886E-01 -6.2863E-01 -5.8176E-01 -5.4142E-01
-3.2354E-01 -1.5344E-01 -1.3763E-01 -9.8877E-02 -7.8803E-02 -6.3736E-02
-5.9605E-02 -2.8224E-02 -2.0745E-02 -8.6286E-03
Non-SCF case, kpt 64 ( 0.25000 0.25000 0.40000), residuals and
eigenvalues=
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21
3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21
3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
-1.6759E+00 -9.3325E-01 -9.3216E-01 -9.2922E-01 -8.0494E-01 -8.0435E-01
-8.0235E-01 -8.0135E-01 -7.9934E-01 -6.1601E-01 -5.8102E-01 -5.3878E-01
-3.3421E-01 -1.6507E-01 -1.4360E-01 -1.1511E-01 -7.9148E-02 -6.4163E-02
-4.4631E-02 -2.5764E-02 -2.3561E-02 -9.0320E-03
Non-SCF case, kpt 65 ( 0.50000 0.25000 0.40000), residuals and
eigenvalues=
2.88E-21 2.55E-21 7.65E-21 8.38E-21 2.10E-21 7.69E-21 3.98E-21
4.25E-21
8.39E-21 8.91E-21 7.84E-21 2.97E-21 3.05E-21 9.43E-21 6.40E-21
9.90E-21
9.14E-21 6.39E-21 9.65E-21 7.72E-21 8.86E-21 4.79E-21
-1.6758E+00 -9.3635E-01 -9.3256E-01 -9.2913E-01 -8.0586E-01 -8.0431E-01
-8.0211E-01 -8.0006E-01 -7.9981E-01 -5.9195E-01 -5.9168E-01 -5.3622E-01
-3.4611E-01 -1.6933E-01 -1.4694E-01 -1.2509E-01 -7.1147E-02 -6.7483E-02
-4.4158E-02 -3.3454E-02 -2.2792E-02 -2.2141E-02
Non-SCF case, kpt 66 ( -0.25000 0.25000 0.40000), residuals and
eigenvalues=
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21
3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21
3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
-1.6759E+00 -9.3325E-01 -9.3216E-01 -9.2922E-01 -8.0494E-01 -8.0435E-01
-8.0235E-01 -8.0135E-01 -7.9934E-01 -6.1601E-01 -5.8102E-01 -5.3878E-01
-3.3421E-01 -1.6507E-01 -1.4360E-01 -1.1511E-01 -7.9148E-02 -6.4163E-02
-4.4631E-02 -2.5764E-02 -2.3561E-02 -9.0320E-03
Non-SCF case, kpt 67 ( 0.00000 0.50000 0.40000), residuals and
eigenvalues=
6.48E-21 2.90E-21 6.91E-21 5.31E-21 5.29E-21 6.25E-21 4.35E-21
3.25E-21
1.25E-21 7.18E-21 7.03E-21 8.06E-21 9.11E-21 7.66E-21 6.72E-21
7.36E-21
8.94E-21 6.81E-21 8.57E-21 4.85E-21 6.90E-21 9.79E-21
-1.6759E+00 -9.3651E-01 -9.3022E-01 -9.2771E-01 -8.0633E-01 -8.0350E-01
-8.0242E-01 -8.0113E-01 -7.9924E-01 -5.9993E-01 -5.9956E-01 -5.3824E-01
-3.3436E-01 -1.5130E-01 -1.2448E-01 -1.1721E-01 -9.1015E-02 -9.0085E-02
-4.4947E-02 -3.2068E-02 -1.5707E-02 1.4939E-04
Non-SCF case, kpt 68 ( 0.25000 0.50000 0.40000), residuals and
eigenvalues=
2.94E-21 3.14E-21 8.16E-21 8.65E-21 9.53E-21 6.20E-21 7.98E-21
3.97E-21
2.52E-21 9.42E-21 8.30E-21 3.10E-21 3.19E-21 9.94E-21 6.77E-21
4.42E-21
9.48E-21 7.11E-21 5.97E-21 8.25E-21 9.74E-21 5.40E-21
-1.6758E+00 -9.3635E-01 -9.3256E-01 -9.2913E-01 -8.0586E-01 -8.0431E-01
-8.0211E-01 -8.0006E-01 -7.9981E-01 -5.9195E-01 -5.9168E-01 -5.3622E-01
-3.4611E-01 -1.6933E-01 -1.4694E-01 -1.2509E-01 -7.1147E-02 -6.7483E-02
-4.4158E-02 -3.3454E-02 -2.2792E-02 -2.2141E-02
Non-SCF case, kpt 69 ( 0.50000 0.50000 0.40000), residuals and
eigenvalues=
3.92E-21 5.43E-21 1.28E-21 9.51E-21 5.59E-21 5.57E-21 7.09E-21
8.14E-21
1.56E-21 9.65E-21 8.82E-21 9.51E-21 8.18E-21 7.98E-21 6.06E-21
6.09E-21
3.67E-21 9.06E-21 6.08E-21 8.19E-21 6.36E-21 3.07E-21
-1.6757E+00 -9.3619E-01 -9.3619E-01 -9.2910E-01 -8.0544E-01 -8.0544E-01
-8.0171E-01 -8.0038E-01 -7.9873E-01 -5.8332E-01 -5.8332E-01 -5.3436E-01
-3.6229E-01 -1.4297E-01 -1.4297E-01 -1.3925E-01 -1.3704E-01 -7.1518E-02
-3.3377E-02 -2.3158E-02 -2.3158E-02 -1.6052E-02
Non-SCF case, kpt 70 ( -0.25000 0.50000 0.40000), residuals and
eigenvalues=
2.94E-21 3.14E-21 8.16E-21 8.65E-21 9.53E-21 6.20E-21 7.98E-21
3.97E-21
2.52E-21 9.42E-21 8.30E-21 3.10E-21 3.19E-21 9.94E-21 6.77E-21
4.42E-21
9.48E-21 7.11E-21 5.97E-21 8.25E-21 9.74E-21 5.40E-21
-1.6758E+00 -9.3635E-01 -9.3256E-01 -9.2913E-01 -8.0586E-01 -8.0431E-01
-8.0211E-01 -8.0006E-01 -7.9981E-01 -5.9195E-01 -5.9168E-01 -5.3622E-01
-3.4611E-01 -1.6933E-01 -1.4694E-01 -1.2509E-01 -7.1147E-02 -6.7483E-02
-4.4158E-02 -3.3454E-02 -2.2792E-02 -2.2141E-02
Non-SCF case, kpt 71 ( 0.00000 -0.25000 0.40000), residuals and
eigenvalues=
4.54E-21 7.84E-21 4.43E-21 4.33E-21 9.43E-21 9.69E-21 6.16E-21
7.87E-21
4.16E-21 8.01E-21 8.39E-21 9.07E-21 7.41E-21 5.95E-21 9.53E-21
8.33E-21
8.63E-21 8.72E-21 3.79E-21 6.12E-21 2.84E-21 4.07E-21
-1.6760E+00 -9.3307E-01 -9.3014E-01 -9.2787E-01 -8.0542E-01 -8.0343E-01
-8.0243E-01 -8.0233E-01 -7.9886E-01 -6.2863E-01 -5.8176E-01 -5.4142E-01
-3.2354E-01 -1.5344E-01 -1.3763E-01 -9.8877E-02 -7.8803E-02 -6.3736E-02
-5.9605E-02 -2.8224E-02 -2.0745E-02 -8.6286E-03
Non-SCF case, kpt 72 ( 0.25000 -0.25000 0.40000), residuals and
eigenvalues=
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21
3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21
3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
-1.6759E+00 -9.3325E-01 -9.3216E-01 -9.2922E-01 -8.0494E-01 -8.0435E-01
-8.0235E-01 -8.0135E-01 -7.9934E-01 -6.1601E-01 -5.8102E-01 -5.3878E-01
-3.3421E-01 -1.6507E-01 -1.4360E-01 -1.1511E-01 -7.9148E-02 -6.4163E-02
-4.4631E-02 -2.5764E-02 -2.3561E-02 -9.0320E-03
Non-SCF case, kpt 73 ( 0.50000 -0.25000 0.40000), residuals and
eigenvalues=
2.88E-21 2.55E-21 7.65E-21 8.38E-21 2.10E-21 7.69E-21 3.98E-21
4.25E-21
8.39E-21 8.91E-21 7.84E-21 2.97E-21 3.05E-21 9.43E-21 6.40E-21
9.90E-21
9.14E-21 6.39E-21 9.65E-21 7.72E-21 8.86E-21 4.79E-21
-1.6758E+00 -9.3635E-01 -9.3256E-01 -9.2913E-01 -8.0586E-01 -8.0431E-01
-8.0211E-01 -8.0006E-01 -7.9981E-01 -5.9195E-01 -5.9168E-01 -5.3622E-01
-3.4611E-01 -1.6933E-01 -1.4694E-01 -1.2509E-01 -7.1147E-02 -6.7483E-02
-4.4158E-02 -3.3454E-02 -2.2792E-02 -2.2141E-02
Non-SCF case, kpt 74 ( -0.25000 -0.25000 0.40000), residuals and
eigenvalues=
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21
3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21
3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
-1.6759E+00 -9.3325E-01 -9.3216E-01 -9.2922E-01 -8.0494E-01 -8.0435E-01
-8.0235E-01 -8.0135E-01 -7.9934E-01 -6.1601E-01 -5.8102E-01 -5.3878E-01
-3.3421E-01 -1.6507E-01 -1.4360E-01 -1.1511E-01 -7.9148E-02 -6.4163E-02
-4.4631E-02 -2.5764E-02 -2.3561E-02 -9.0320E-03
Non-SCF case, kpt 75 ( 0.00000 0.00000 0.50000), residuals and
eigenvalues=
4.78E-21 5.39E-21 9.41E-21 6.11E-21 5.53E-21 2.71E-21 3.71E-21
3.71E-21
1.53E-21 9.29E-21 2.78E-21 6.68E-21 7.83E-21 2.29E-21 2.23E-21
5.90E-21
9.56E-21 6.76E-21 7.12E-21 4.44E-21 2.30E-21 4.04E-21
-1.6762E+00 -9.3159E-01 -9.2803E-01 -9.2803E-01 -8.0579E-01 -8.0310E-01
-8.0244E-01 -8.0244E-01 -7.9848E-01 -6.4213E-01 -5.7911E-01 -5.4496E-01
-3.1258E-01 -1.4939E-01 -1.4939E-01 -7.6364E-02 -7.3356E-02 -4.4744E-02
-4.4744E-02 -3.2578E-02 -2.3135E-02 -2.3135E-02
Non-SCF case, kpt 76 ( 0.25000 0.00000 0.50000), residuals and
eigenvalues=
2.28E-21 7.73E-21 7.41E-21 8.31E-21 5.04E-21 6.02E-21 3.82E-21
2.50E-21
2.08E-21 8.95E-21 3.19E-21 1.58E-21 4.80E-21 8.53E-21 2.88E-21
4.93E-21
5.00E-21 7.64E-21 7.72E-21 6.03E-21 7.49E-21 3.03E-21
-1.6760E+00 -9.3309E-01 -9.3018E-01 -9.2787E-01 -8.0543E-01 -8.0343E-01
-8.0244E-01 -8.0233E-01 -7.9886E-01 -6.2816E-01 -5.8174E-01 -5.4158E-01
-3.2403E-01 -1.5443E-01 -1.3785E-01 -9.7881E-02 -7.8879E-02 -6.3825E-02
-6.0713E-02 -2.8494E-02 -1.9931E-02 -7.4475E-03
Non-SCF case, kpt 77 ( 0.50000 0.00000 0.50000), residuals and
eigenvalues=
9.43E-21 7.76E-21 5.21E-21 7.67E-21 3.50E-21 5.21E-21 3.95E-21
2.96E-21
2.59E-21 8.97E-21 4.90E-21 6.02E-21 3.50E-21 8.65E-21 5.67E-21
8.76E-21
7.13E-21 1.49E-21 2.36E-21 4.68E-21 3.44E-21 7.28E-21
-1.6759E+00 -9.3650E-01 -9.3027E-01 -9.2771E-01 -8.0637E-01 -8.0349E-01
-8.0243E-01 -8.0112E-01 -7.9924E-01 -5.9956E-01 -5.9949E-01 -5.3823E-01
-3.3451E-01 -1.5271E-01 -1.2561E-01 -1.1689E-01 -9.1674E-02 -9.0459E-02
-4.2139E-02 -3.3177E-02 -1.4761E-02 -1.4258E-03
Non-SCF case, kpt 78 ( 0.00000 0.25000 0.50000), residuals and
eigenvalues=
2.36E-21 7.56E-21 7.49E-21 9.76E-21 8.66E-21 8.37E-21 8.66E-21
2.61E-21
8.83E-21 9.42E-21 4.43E-21 1.71E-21 4.85E-21 9.09E-21 3.15E-21
5.19E-21
5.76E-21 8.35E-21 7.72E-21 5.98E-21 8.16E-21 3.40E-21
-1.6760E+00 -9.3309E-01 -9.3018E-01 -9.2787E-01 -8.0543E-01 -8.0343E-01
-8.0244E-01 -8.0233E-01 -7.9886E-01 -6.2816E-01 -5.8174E-01 -5.4158E-01
-3.2403E-01 -1.5443E-01 -1.3785E-01 -9.7881E-02 -7.8879E-02 -6.3825E-02
-6.0713E-02 -2.8494E-02 -1.9931E-02 -7.4475E-03
Non-SCF case, kpt 79 ( 0.25000 0.25000 0.50000), residuals and
eigenvalues=
4.85E-21 8.63E-21 5.47E-21 8.19E-21 5.40E-21 7.29E-21 2.68E-21
3.15E-21
2.43E-21 8.57E-21 4.90E-21 4.97E-21 3.71E-21 7.57E-21 4.22E-21
4.01E-21
4.41E-21 2.40E-21 4.57E-21 9.41E-21 7.04E-21 6.50E-21
-1.6759E+00 -9.3327E-01 -9.3216E-01 -9.2926E-01 -8.0493E-01 -8.0437E-01
-8.0234E-01 -8.0135E-01 -7.9933E-01 -6.1564E-01 -5.8101E-01 -5.3878E-01
-3.3429E-01 -1.6618E-01 -1.4472E-01 -1.1607E-01 -7.8863E-02 -6.4091E-02
-4.3349E-02 -2.5431E-02 -2.3688E-02 -9.0223E-03
Non-SCF case, kpt 80 ( 0.50000 0.25000 0.50000), residuals and
eigenvalues=
9.47E-21 8.44E-21 5.74E-21 5.16E-21 3.24E-21 6.32E-21 2.70E-21
2.03E-21
2.35E-21 7.02E-21 4.33E-21 2.62E-21 7.75E-21 5.19E-21 3.78E-21
3.07E-21
6.54E-21 7.48E-21 3.82E-21 5.59E-21 5.82E-21 6.03E-21
-1.6758E+00 -9.3634E-01 -9.3256E-01 -9.2919E-01 -8.0588E-01 -8.0431E-01
-8.0210E-01 -8.0006E-01 -7.9980E-01 -5.9194E-01 -5.9143E-01 -5.3603E-01
-3.4587E-01 -1.7087E-01 -1.4840E-01 -1.2624E-01 -7.1965E-02 -6.7451E-02
-4.3948E-02 -3.3252E-02 -2.1478E-02 -2.1061E-02
Non-SCF case, kpt 81 ( -0.25000 0.25000 0.50000), residuals and
eigenvalues=
4.85E-21 8.63E-21 5.47E-21 8.19E-21 5.40E-21 7.29E-21 2.68E-21
3.15E-21
2.43E-21 8.57E-21 4.90E-21 4.97E-21 3.71E-21 7.57E-21 4.22E-21
4.01E-21
4.41E-21 2.40E-21 4.57E-21 9.41E-21 7.04E-21 6.50E-21
-1.6759E+00 -9.3327E-01 -9.3216E-01 -9.2926E-01 -8.0493E-01 -8.0437E-01
-8.0234E-01 -8.0135E-01 -7.9933E-01 -6.1564E-01 -5.8101E-01 -5.3878E-01
-3.3429E-01 -1.6618E-01 -1.4472E-01 -1.1607E-01 -7.8863E-02 -6.4091E-02
-4.3349E-02 -2.5431E-02 -2.3688E-02 -9.0223E-03
Non-SCF case, kpt 82 ( 0.00000 0.50000 0.50000), residuals and
eigenvalues=
9.50E-21 8.07E-21 5.42E-21 9.15E-21 9.78E-21 5.11E-21 8.79E-21
1.98E-21
9.34E-21 3.40E-21 5.59E-21 6.16E-21 3.56E-21 8.36E-21 6.36E-21
8.55E-21
7.42E-21 2.21E-21 2.46E-21 5.24E-21 3.12E-21 7.40E-21
-1.6759E+00 -9.3650E-01 -9.3027E-01 -9.2771E-01 -8.0637E-01 -8.0349E-01
-8.0243E-01 -8.0112E-01 -7.9924E-01 -5.9956E-01 -5.9949E-01 -5.3823E-01
-3.3451E-01 -1.5271E-01 -1.2561E-01 -1.1689E-01 -9.1674E-02 -9.0459E-02
-4.2139E-02 -3.3177E-02 -1.4761E-02 -1.4258E-03
Non-SCF case, kpt 83 ( 0.25000 0.50000 0.50000), residuals and
eigenvalues=
9.55E-21 7.81E-21 6.39E-21 5.60E-21 9.67E-21 4.46E-21 4.58E-21
8.94E-21
9.07E-21 8.06E-21 5.01E-21 2.77E-21 7.88E-21 5.45E-21 3.69E-21
3.56E-21
7.08E-21 8.89E-21 4.34E-21 6.59E-21 7.46E-21 5.80E-21
-1.6758E+00 -9.3634E-01 -9.3256E-01 -9.2919E-01 -8.0588E-01 -8.0431E-01
-8.0210E-01 -8.0006E-01 -7.9980E-01 -5.9194E-01 -5.9143E-01 -5.3603E-01
-3.4587E-01 -1.7087E-01 -1.4840E-01 -1.2624E-01 -7.1965E-02 -6.7451E-02
-4.3948E-02 -3.3252E-02 -2.1478E-02 -2.1061E-02
Non-SCF case, kpt 84 ( 0.50000 0.50000 0.50000), residuals and
eigenvalues=
8.21E-21 8.29E-21 8.69E-21 5.09E-21 3.05E-21 3.07E-21 4.64E-21
4.90E-21
2.48E-21 4.46E-21 4.59E-21 4.26E-21 6.37E-21 2.09E-21 1.93E-21
8.24E-21
9.26E-21 6.48E-21 6.32E-21 6.13E-21 6.69E-21 6.91E-21
-1.6757E+00 -9.3619E-01 -9.3619E-01 -9.2916E-01 -8.0543E-01 -8.0543E-01
-8.0170E-01 -8.0036E-01 -7.9873E-01 -5.8331E-01 -5.8331E-01 -5.3393E-01
-3.6180E-01 -1.4439E-01 -1.4439E-01 -1.4180E-01 -1.3832E-01 -7.1501E-02
-3.4396E-02 -2.0486E-02 -2.0486E-02 -1.6050E-02

Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.10000 (in reduced coordinates)
0.00000 0.00000 0.01079 (in cartesian coordinates - atomic units)
From band number 1 to band number 22

Summary of the results
Electronic Berry phase -1.332690588E-01
Ionic phase 3.000994478E-01
Total phase 1.668303890E-01
Remapping in [-1,1] 1.668303890E-01

Polarization 3.234640993E-03 (a.u. of charge)/bohr^2
Polarization 1.850692163E-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 -0.01079 (in cartesian coordinates - atomic units)
From band number 1 to band number 22

Summary of the results
Electronic Berry phase 1.332690588E-01
Ionic phase -3.000994478E-01
Total phase -1.668303890E-01
Remapping in [-1,1] -1.668303890E-01

Polarization -3.234640993E-03 (a.u. of charge)/bohr^2
Polarization -1.850692163E-01 C/m^2

================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 6.3953E-21; max= 9.9987E-21
0.0000 0.0000 0.0000 1 9.23116E-21 kpt; spin; max resid(k); each
band:
6.04E-21 5.07E-21 8.15E-21 6.49E-21 4.31E-21 3.68E-21 3.68E-21 3.68E-21
1.72E-21 2.44E-21 3.79E-21 4.18E-21 5.92E-21 8.90E-21 1.52E-21 6.09E-21
4.93E-21 9.23E-21 3.62E-21 6.32E-21 5.32E-21 7.95E-21
0.2500 0.0000 0.0000 1 8.93847E-21 kpt; spin; max resid(k); each
band:
7.85E-21 8.94E-21 5.16E-21 6.14E-21 4.85E-21 6.03E-21 3.72E-21 2.65E-21
2.07E-21 2.09E-21 3.11E-21 1.49E-21 5.23E-21 5.12E-21 8.75E-21 8.41E-21
4.62E-21 7.86E-21 3.65E-21 6.06E-21 4.04E-21 8.83E-21
0.5000 0.0000 0.0000 1 9.64557E-21 kpt; spin; max resid(k); each
band:
2.57E-21 7.47E-21 5.07E-21 8.04E-21 3.49E-21 5.04E-21 3.80E-21 2.38E-21
3.13E-21 1.91E-21 8.03E-21 7.13E-21 4.14E-21 5.04E-21 6.36E-21 4.27E-21
2.21E-21 9.65E-21 6.03E-21 5.79E-21 7.11E-21 6.90E-21
0.0000 0.2500 0.0000 1 9.10577E-21 kpt; spin; max resid(k); each
band:
7.95E-21 9.00E-21 5.31E-21 7.28E-21 8.81E-21 8.12E-21 8.61E-21 2.50E-21
8.82E-21 2.21E-21 4.16E-21 1.65E-21 5.32E-21 5.76E-21 8.07E-21 8.94E-21
5.55E-21 6.59E-21 4.58E-21 7.20E-21 3.83E-21 9.11E-21
0.2500 0.2500 0.0000 1 9.38113E-21 kpt; spin; max resid(k); each
band:
9.38E-21 4.55E-21 9.24E-21 5.32E-21 5.47E-21 7.06E-21 2.70E-21 3.33E-21
3.63E-21 4.01E-21 3.02E-21 2.54E-21 3.19E-21 7.38E-21 4.55E-21 7.63E-21
4.92E-21 3.68E-21 7.74E-21 5.88E-21 7.56E-21 8.46E-21
0.5000 0.2500 0.0000 1 8.07432E-21 kpt; spin; max resid(k); each
band:
2.62E-21 7.84E-21 6.07E-21 5.13E-21 3.18E-21 6.40E-21 2.75E-21 1.77E-21
3.59E-21 4.08E-21 6.27E-21 5.40E-21 3.56E-21 4.02E-21 2.06E-21 6.23E-21
6.68E-21 6.26E-21 5.77E-21 8.07E-21 6.73E-21 7.18E-21
-0.2500 0.2500 0.0000 1 9.38113E-21 kpt; spin; max resid(k); each
band:
9.38E-21 4.55E-21 9.24E-21 5.32E-21 5.47E-21 7.06E-21 2.70E-21 3.33E-21
3.63E-21 4.01E-21 3.02E-21 2.54E-21 3.19E-21 7.38E-21 4.55E-21 7.63E-21
4.92E-21 3.68E-21 7.74E-21 5.88E-21 7.56E-21 8.46E-21
0.0000 0.5000 0.0000 1 9.87031E-21 kpt; spin; max resid(k); each
band:
2.69E-21 7.81E-21 5.29E-21 9.43E-21 9.84E-21 5.38E-21 8.68E-21 3.86E-21
9.87E-21 2.45E-21 9.54E-21 7.33E-21 4.32E-21 5.34E-21 6.57E-21 5.89E-21
3.14E-21 8.92E-21 6.72E-21 5.64E-21 7.33E-21 6.42E-21
0.2500 0.5000 0.0000 1 9.66186E-21 kpt; spin; max resid(k); each
band:
2.72E-21 7.93E-21 6.70E-21 5.52E-21 9.66E-21 4.52E-21 4.43E-21 9.05E-21
1.33E-21 4.66E-21 7.22E-21 5.58E-21 3.75E-21 4.36E-21 2.36E-21 6.69E-21
7.16E-21 7.03E-21 6.64E-21 9.17E-21 6.76E-21 7.33E-21
0.5000 0.5000 0.0000 1 9.62485E-21 kpt; spin; max resid(k); each
band:
9.20E-21 7.29E-21 6.84E-21 4.95E-21 3.11E-21 3.12E-21 4.54E-21 3.66E-21
2.12E-21 3.96E-21 3.96E-21 5.44E-21 6.17E-21 3.24E-21 3.11E-21 2.28E-21
3.68E-21 6.41E-21 5.29E-21 5.20E-21 5.49E-21 9.62E-21
0.0000 0.0000 0.1000 1 9.98632E-21 kpt; spin; max resid(k); each
band:
7.98E-21 8.53E-21 6.64E-21 9.53E-21 6.93E-21 4.07E-21 4.96E-21 5.36E-21
3.96E-21 3.67E-21 9.27E-21 8.56E-21 5.92E-21 9.99E-21 5.86E-21 9.54E-21
6.51E-21 6.37E-21 9.84E-21 6.32E-21 8.75E-21 7.33E-21
0.2500 0.0000 0.1000 1 9.20906E-21 kpt; spin; max resid(k); each
band:
6.71E-21 5.27E-21 7.73E-21 7.15E-21 6.37E-21 2.61E-21 4.16E-21 7.93E-21
2.74E-21 9.09E-21 4.60E-21 4.88E-21 8.71E-21 6.64E-21 8.10E-21 6.39E-21
7.16E-21 6.04E-21 8.53E-21 3.61E-21 9.21E-21 5.91E-21
0.5000 0.0000 0.1000 1 9.99017E-21 kpt; spin; max resid(k); each
band:
3.17E-21 5.15E-21 6.58E-21 8.89E-21 2.91E-21 6.84E-21 2.92E-21 7.24E-21
8.01E-21 9.18E-21 9.99E-21 8.16E-21 4.60E-21 9.14E-21 4.47E-21 4.62E-21
7.22E-21 9.58E-21 5.78E-21 6.73E-21 9.72E-21 7.36E-21
-0.2500 0.0000 0.1000 1 9.20909E-21 kpt; spin; max resid(k); each
band:
6.71E-21 5.27E-21 7.73E-21 7.15E-21 6.37E-21 2.61E-21 4.16E-21 7.93E-21
2.74E-21 9.09E-21 4.60E-21 4.88E-21 8.71E-21 6.64E-21 8.10E-21 6.39E-21
7.16E-21 6.04E-21 8.53E-21 3.61E-21 9.21E-21 5.91E-21
0.0000 0.2500 0.1000 1 9.57138E-21 kpt; spin; max resid(k); each
band:
6.81E-21 5.82E-21 8.04E-21 7.62E-21 5.05E-21 7.82E-21 6.54E-21 9.37E-21
9.51E-21 9.52E-21 5.31E-21 5.02E-21 8.78E-21 7.11E-21 8.79E-21 6.56E-21
7.96E-21 6.93E-21 9.04E-21 4.64E-21 9.57E-21 6.39E-21
0.2500 0.2500 0.1000 1 9.64705E-21 kpt; spin; max resid(k); each
band:
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21 8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21 7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.63E-21
0.5000 0.2500 0.1000 1 9.60653E-21 kpt; spin; max resid(k); each
band:
2.23E-21 5.20E-21 4.39E-21 9.14E-21 7.85E-21 8.11E-21 2.87E-21 9.51E-21
7.88E-21 9.32E-21 9.09E-21 9.17E-21 2.68E-21 7.94E-21 6.86E-21 8.42E-21
9.61E-21 4.20E-21 5.33E-21 6.78E-21 7.99E-21 7.90E-21
-0.2500 0.2500 0.1000 1 9.64717E-21 kpt; spin; max resid(k); each
band:
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21 8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21 7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.62E-21
0.0000 0.5000 0.1000 1 9.93297E-21 kpt; spin; max resid(k); each
band:
3.20E-21 5.70E-21 6.80E-21 9.57E-21 4.04E-21 2.74E-21 4.61E-21 8.86E-21
4.04E-21 9.59E-21 6.94E-21 8.34E-21 4.64E-21 9.93E-21 5.33E-21 5.39E-21
7.75E-21 6.59E-21 6.74E-21 7.33E-21 2.81E-21 7.92E-21
0.2500 0.5000 0.1000 1 9.85038E-21 kpt; spin; max resid(k); each
band:
2.28E-21 5.83E-21 5.01E-21 9.37E-21 7.52E-21 5.26E-21 7.08E-21 5.52E-21
3.37E-21 9.85E-21 9.62E-21 9.35E-21 2.84E-21 8.31E-21 7.27E-21 8.99E-21
9.81E-21 5.33E-21 6.66E-21 7.38E-21 8.66E-21 8.41E-21
0.5000 0.5000 0.1000 1 9.56533E-21 kpt; spin; max resid(k); each
band:
5.18E-21 5.41E-21 2.68E-21 3.14E-21 2.46E-21 2.42E-21 6.17E-21 2.12E-21
5.33E-21 8.80E-21 7.93E-21 7.43E-21 7.82E-21 9.57E-21 7.91E-21 3.92E-21
7.24E-21 9.28E-21 8.95E-21 8.47E-21 7.33E-21 5.25E-21
-0.2500 0.5000 0.1000 1 9.85040E-21 kpt; spin; max resid(k); each
band:
2.28E-21 5.83E-21 5.01E-21 9.37E-21 7.52E-21 5.26E-21 7.08E-21 5.52E-21
3.37E-21 9.85E-21 9.62E-21 9.35E-21 2.84E-21 8.31E-21 7.27E-21 8.99E-21
9.81E-21 5.33E-21 6.66E-21 7.38E-21 8.66E-21 8.41E-21
0.0000 -0.2500 0.1000 1 9.57141E-21 kpt; spin; max resid(k); each
band:
6.81E-21 5.82E-21 8.04E-21 7.62E-21 5.05E-21 7.82E-21 6.54E-21 9.37E-21
9.51E-21 9.52E-21 5.31E-21 5.02E-21 8.78E-21 7.11E-21 8.79E-21 6.56E-21
7.96E-21 6.93E-21 9.04E-21 4.64E-21 9.57E-21 6.39E-21
0.2500 -0.2500 0.1000 1 9.64714E-21 kpt; spin; max resid(k); each
band:
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21 8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21 7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.63E-21
0.5000 -0.2500 0.1000 1 9.60652E-21 kpt; spin; max resid(k); each
band:
2.23E-21 5.20E-21 4.39E-21 9.14E-21 7.85E-21 8.11E-21 2.87E-21 9.51E-21
7.88E-21 9.32E-21 9.09E-21 9.17E-21 2.68E-21 7.94E-21 6.86E-21 8.42E-21
9.61E-21 4.20E-21 5.33E-21 6.78E-21 7.99E-21 7.90E-21
-0.2500 -0.2500 0.1000 1 9.64717E-21 kpt; spin; max resid(k); each
band:
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21 8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21 7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.63E-21
0.0000 0.0000 0.2000 1 9.98154E-21 kpt; spin; max resid(k); each
band:
7.92E-21 6.81E-21 5.53E-21 3.23E-21 5.00E-21 5.49E-21 6.28E-21 9.55E-21
4.88E-21 6.57E-21 8.49E-21 5.95E-21 7.91E-21 8.27E-21 9.27E-21 7.93E-21
3.71E-21 6.50E-21 7.50E-21 4.48E-21 9.09E-21 9.98E-21
0.2500 0.0000 0.2000 1 8.76605E-21 kpt; spin; max resid(k); each
band:
8.56E-21 5.87E-21 6.04E-21 3.66E-21 3.61E-21 6.16E-21 3.81E-21 3.30E-21
7.51E-21 8.07E-21 6.95E-21 5.08E-21 8.77E-21 7.87E-21 8.60E-21 6.62E-21
8.20E-21 4.92E-21 6.30E-21 5.69E-21 3.27E-21 6.61E-21
0.5000 0.0000 0.2000 1 9.88086E-21 kpt; spin; max resid(k); each
band:
3.86E-21 5.42E-21 5.06E-21 7.23E-21 3.69E-21 4.15E-21 5.31E-21 9.88E-21
8.57E-21 5.63E-21 5.93E-21 8.64E-21 8.22E-21 9.13E-21 9.67E-21 7.41E-21
6.37E-21 5.60E-21 8.20E-21 7.94E-21 6.14E-21 7.42E-21
-0.2500 0.0000 0.2000 1 8.76604E-21 kpt; spin; max resid(k); each
band:
8.56E-21 5.87E-21 6.04E-21 3.66E-21 3.61E-21 6.16E-21 3.81E-21 3.30E-21
7.51E-21 8.07E-21 6.95E-21 5.08E-21 8.77E-21 7.87E-21 8.60E-21 6.62E-21
8.20E-21 4.92E-21 6.30E-21 5.69E-21 3.27E-21 6.61E-21
0.0000 0.2500 0.2000 1 9.70049E-21 kpt; spin; max resid(k); each
band:
8.61E-21 6.43E-21 6.38E-21 4.13E-21 9.70E-21 4.88E-21 4.07E-21 7.88E-21
5.00E-21 8.54E-21 8.08E-21 5.23E-21 8.86E-21 8.44E-21 9.34E-21 7.11E-21
8.87E-21 5.85E-21 6.75E-21 5.77E-21 3.75E-21 7.25E-21
0.2500 0.2500 0.2000 1 9.72874E-21 kpt; spin; max resid(k); each
band:
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21 6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21 8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
0.5000 0.2500 0.2000 1 9.81596E-21 kpt; spin; max resid(k); each
band:
5.07E-21 4.86E-21 8.56E-21 7.77E-21 2.60E-21 5.77E-21 3.75E-21 5.67E-21
5.32E-21 8.04E-21 9.26E-21 8.11E-21 8.26E-21 9.82E-21 7.61E-21 9.20E-21
9.30E-21 8.31E-21 9.79E-21 6.02E-21 7.21E-21 6.27E-21
-0.2500 0.2500 0.2000 1 9.72872E-21 kpt; spin; max resid(k); each
band:
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21 6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21 8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
0.0000 0.5000 0.2000 1 9.76635E-21 kpt; spin; max resid(k); each
band:
3.88E-21 5.97E-21 5.30E-21 7.47E-21 4.67E-21 6.48E-21 2.57E-21 3.39E-21
6.33E-21 6.15E-21 6.19E-21 8.78E-21 8.39E-21 9.77E-21 5.39E-21 7.95E-21
6.58E-21 5.98E-21 9.13E-21 7.93E-21 6.70E-21 8.04E-21
0.2500 0.5000 0.2000 1 9.90523E-21 kpt; spin; max resid(k); each
band:
5.16E-21 5.45E-21 9.15E-21 8.02E-21 9.79E-21 6.12E-21 9.40E-21 5.10E-21
6.86E-21 8.53E-21 9.91E-21 8.24E-21 8.48E-21 5.74E-21 8.03E-21 9.87E-21
9.64E-21 9.15E-21 5.19E-21 6.82E-21 7.90E-21 6.34E-21
0.5000 0.5000 0.2000 1 8.64758E-21 kpt; spin; max resid(k); each
band:
7.91E-21 8.37E-21 6.62E-21 2.77E-21 3.62E-21 4.84E-21 4.86E-21 4.45E-21
2.21E-21 4.43E-21 2.80E-21 1.68E-21 2.56E-21 6.86E-21 8.13E-21 7.59E-21
8.65E-21 4.64E-21 4.50E-21 6.32E-21 6.32E-21 1.90E-21
-0.2500 0.5000 0.2000 1 9.90522E-21 kpt; spin; max resid(k); each
band:
5.16E-21 5.45E-21 9.15E-21 8.02E-21 9.79E-21 6.12E-21 9.40E-21 5.10E-21
6.86E-21 8.53E-21 9.91E-21 8.24E-21 8.48E-21 5.74E-21 8.03E-21 9.87E-21
9.64E-21 9.15E-21 5.19E-21 6.82E-21 7.90E-21 6.34E-21
0.0000 -0.2500 0.2000 1 9.70055E-21 kpt; spin; max resid(k); each
band:
8.61E-21 6.43E-21 6.38E-21 4.13E-21 9.70E-21 4.88E-21 4.07E-21 7.88E-21
5.00E-21 8.54E-21 8.08E-21 5.23E-21 8.86E-21 8.44E-21 9.34E-21 7.11E-21
8.87E-21 5.85E-21 6.75E-21 5.77E-21 3.75E-21 7.25E-21
0.2500 -0.2500 0.2000 1 9.72873E-21 kpt; spin; max resid(k); each
band:
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21 6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21 8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
0.5000 -0.2500 0.2000 1 9.81595E-21 kpt; spin; max resid(k); each
band:
5.07E-21 4.86E-21 8.56E-21 7.77E-21 2.60E-21 5.77E-21 3.75E-21 5.67E-21
5.32E-21 8.04E-21 9.26E-21 8.11E-21 8.26E-21 9.82E-21 7.61E-21 9.20E-21
9.30E-21 8.31E-21 9.79E-21 6.02E-21 7.21E-21 6.27E-21
-0.2500 -0.2500 0.2000 1 9.72875E-21 kpt; spin; max resid(k); each
band:
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21 6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21 8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
0.0000 0.0000 0.3000 1 9.74632E-21 kpt; spin; max resid(k); each
band:
9.11E-21 8.59E-21 8.53E-21 3.57E-21 8.80E-21 6.23E-21 5.74E-21 8.72E-21
5.37E-21 6.55E-21 9.75E-21 7.05E-21 4.47E-21 5.14E-21 5.81E-21 8.35E-21
7.66E-21 8.69E-21 8.82E-21 9.21E-21 8.65E-21 8.33E-21
0.2500 0.0000 0.3000 1 9.74202E-21 kpt; spin; max resid(k); each
band:
4.30E-21 3.74E-21 4.40E-21 2.67E-21 4.69E-21 8.30E-21 4.89E-21 7.68E-21
2.23E-21 6.63E-21 7.39E-21 7.11E-21 6.99E-21 6.09E-21 5.42E-21 6.07E-21
6.84E-21 9.74E-21 3.57E-21 8.15E-21 4.19E-21 9.21E-21
0.5000 0.0000 0.3000 1 9.70836E-21 kpt; spin; max resid(k); each
band:
3.84E-21 6.85E-21 8.72E-21 9.71E-21 2.13E-21 5.12E-21 9.32E-21 4.86E-21
3.75E-21 6.62E-21 8.32E-21 2.64E-21 6.93E-21 6.11E-21 7.52E-21 7.77E-21
7.76E-21 8.40E-21 9.37E-21 6.66E-21 9.08E-21 9.15E-21
-0.2500 0.0000 0.3000 1 9.74202E-21 kpt; spin; max resid(k); each
band:
4.30E-21 3.74E-21 4.40E-21 2.67E-21 4.69E-21 8.30E-21 4.89E-21 7.68E-21
2.23E-21 6.63E-21 7.39E-21 7.11E-21 6.99E-21 6.09E-21 5.42E-21 6.07E-21
6.84E-21 9.74E-21 3.57E-21 8.15E-21 4.19E-21 9.21E-21
0.0000 0.2500 0.3000 1 9.96197E-21 kpt; spin; max resid(k); each
band:
4.38E-21 4.28E-21 4.72E-21 3.29E-21 9.18E-21 5.19E-21 5.04E-21 3.82E-21
9.00E-21 6.76E-21 8.01E-21 7.25E-21 7.09E-21 6.50E-21 5.54E-21 6.53E-21
7.43E-21 9.89E-21 4.12E-21 8.35E-21 5.26E-21 9.96E-21
0.2500 0.2500 0.3000 1 9.86579E-21 kpt; spin; max resid(k); each
band:
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21 5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21 7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
0.5000 0.2500 0.3000 1 9.99861E-21 kpt; spin; max resid(k); each
band:
7.38E-21 4.33E-21 1.00E-20 7.57E-21 1.68E-21 6.52E-21 6.08E-21 5.92E-21
5.14E-21 8.50E-21 4.30E-21 6.07E-21 9.88E-21 5.33E-21 6.44E-21 3.62E-21
6.61E-21 4.12E-21 7.37E-21 8.94E-21 9.54E-21 9.77E-21
-0.2500 0.2500 0.3000 1 9.86578E-21 kpt; spin; max resid(k); each
band:
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21 5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21 7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
0.0000 0.5000 0.3000 1 9.84671E-21 kpt; spin; max resid(k); each
band:
3.88E-21 7.49E-21 8.94E-21 2.74E-21 9.79E-21 6.95E-21 4.39E-21 9.62E-21
1.18E-21 7.01E-21 8.84E-21 2.83E-21 7.02E-21 6.69E-21 7.80E-21 8.76E-21
8.66E-21 8.98E-21 2.65E-21 8.04E-21 1.85E-21 9.85E-21
0.2500 0.5000 0.3000 1 9.92709E-21 kpt; spin; max resid(k); each
band:
7.47E-21 4.96E-21 7.66E-21 7.86E-21 9.01E-21 6.08E-21 5.46E-21 4.09E-21
6.73E-21 8.96E-21 4.89E-21 6.26E-21 9.93E-21 5.87E-21 6.67E-21 4.22E-21
6.78E-21 5.26E-21 8.63E-21 9.49E-21 9.65E-21 5.27E-21
0.5000 0.5000 0.3000 1 9.69804E-21 kpt; spin; max resid(k); each
band:
9.70E-21 7.98E-21 9.69E-21 7.51E-21 5.90E-21 3.71E-21 7.25E-21 9.25E-21
1.72E-21 5.03E-21 6.21E-21 2.70E-21 5.97E-21 7.74E-21 9.14E-21 5.63E-21
4.78E-21 4.65E-21 9.38E-21 7.53E-21 4.78E-21 1.24E-21
-0.2500 0.5000 0.3000 1 9.92708E-21 kpt; spin; max resid(k); each
band:
7.47E-21 4.96E-21 7.66E-21 7.86E-21 9.01E-21 6.08E-21 5.46E-21 4.09E-21
6.73E-21 8.96E-21 4.89E-21 6.26E-21 9.93E-21 5.87E-21 6.67E-21 4.22E-21
6.78E-21 5.26E-21 8.63E-21 9.49E-21 9.65E-21 5.27E-21
0.0000 -0.2500 0.3000 1 9.96193E-21 kpt; spin; max resid(k); each
band:
4.38E-21 4.28E-21 4.72E-21 3.29E-21 9.18E-21 5.19E-21 5.04E-21 3.82E-21
9.00E-21 6.76E-21 8.01E-21 7.25E-21 7.09E-21 6.50E-21 5.54E-21 6.53E-21
7.43E-21 9.89E-21 4.12E-21 8.35E-21 5.26E-21 9.96E-21
0.2500 -0.2500 0.3000 1 9.86579E-21 kpt; spin; max resid(k); each
band:
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21 5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21 7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
0.5000 -0.2500 0.3000 1 9.99866E-21 kpt; spin; max resid(k); each
band:
7.38E-21 4.33E-21 1.00E-20 7.57E-21 1.68E-21 6.52E-21 6.08E-21 5.92E-21
5.14E-21 8.50E-21 4.30E-21 6.07E-21 9.88E-21 5.33E-21 6.44E-21 3.62E-21
6.61E-21 4.12E-21 7.37E-21 8.94E-21 9.54E-21 9.77E-21
-0.2500 -0.2500 0.3000 1 9.86580E-21 kpt; spin; max resid(k); each
band:
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21 5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21 7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
0.0000 0.0000 0.4000 1 9.65587E-21 kpt; spin; max resid(k); each
band:
5.38E-21 4.76E-21 8.32E-21 8.38E-21 4.49E-21 2.45E-21 1.73E-21 1.73E-21
3.78E-21 7.67E-21 3.92E-21 6.98E-21 7.38E-21 9.66E-21 9.01E-21 6.70E-21
8.37E-21 5.35E-21 9.02E-21 9.21E-21 4.42E-21 5.87E-21
0.2500 0.0000 0.4000 1 9.80030E-21 kpt; spin; max resid(k); each
band:
4.46E-21 7.26E-21 4.07E-21 3.70E-21 3.28E-21 5.61E-21 3.84E-21 5.67E-21
4.48E-21 7.84E-21 7.31E-21 8.96E-21 7.30E-21 9.80E-21 8.95E-21 8.28E-21
7.75E-21 8.18E-21 3.41E-21 5.58E-21 9.46E-21 9.50E-21
0.5000 0.0000 0.4000 1 9.98718E-21 kpt; spin; max resid(k); each
band:
6.44E-21 2.26E-21 6.70E-21 4.94E-21 6.70E-21 7.77E-21 2.94E-21 9.55E-21
6.21E-21 6.67E-21 6.70E-21 7.86E-21 8.94E-21 7.13E-21 6.46E-21 6.95E-21
8.26E-21 6.40E-21 7.96E-21 9.99E-21 9.30E-21 9.29E-21
-0.2500 0.0000 0.4000 1 9.80030E-21 kpt; spin; max resid(k); each
band:
4.46E-21 7.26E-21 4.07E-21 3.70E-21 3.28E-21 5.61E-21 3.84E-21 5.67E-21
4.48E-21 7.84E-21 7.31E-21 8.96E-21 7.30E-21 9.80E-21 8.95E-21 8.28E-21
7.75E-21 8.18E-21 3.41E-21 5.58E-21 9.46E-21 9.50E-21
0.0000 0.2500 0.4000 1 9.69076E-21 kpt; spin; max resid(k); each
band:
4.54E-21 7.84E-21 4.43E-21 4.33E-21 9.43E-21 9.69E-21 6.16E-21 7.87E-21
4.16E-21 8.01E-21 8.39E-21 9.07E-21 7.41E-21 5.95E-21 9.53E-21 8.33E-21
8.63E-21 8.72E-21 3.79E-21 6.12E-21 2.84E-21 4.07E-21
0.2500 0.2500 0.4000 1 9.62607E-21 kpt; spin; max resid(k); each
band:
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21 3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21 3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
0.5000 0.2500 0.4000 1 9.90131E-21 kpt; spin; max resid(k); each
band:
2.88E-21 2.55E-21 7.65E-21 8.38E-21 2.10E-21 7.69E-21 3.98E-21 4.25E-21
8.39E-21 8.91E-21 7.84E-21 2.97E-21 3.05E-21 9.43E-21 6.40E-21 9.90E-21
9.14E-21 6.39E-21 9.65E-21 7.72E-21 8.86E-21 4.79E-21
-0.2500 0.2500 0.4000 1 9.62609E-21 kpt; spin; max resid(k); each
band:
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21 3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21 3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
0.0000 0.5000 0.4000 1 9.79336E-21 kpt; spin; max resid(k); each
band:
6.48E-21 2.90E-21 6.91E-21 5.31E-21 5.29E-21 6.25E-21 4.35E-21 3.25E-21
1.25E-21 7.18E-21 7.03E-21 8.06E-21 9.11E-21 7.66E-21 6.72E-21 7.36E-21
8.94E-21 6.81E-21 8.57E-21 4.85E-21 6.90E-21 9.79E-21
0.2500 0.5000 0.4000 1 9.93986E-21 kpt; spin; max resid(k); each
band:
2.94E-21 3.14E-21 8.16E-21 8.65E-21 9.53E-21 6.20E-21 7.98E-21 3.97E-21
2.52E-21 9.42E-21 8.30E-21 3.10E-21 3.19E-21 9.94E-21 6.77E-21 4.42E-21
9.48E-21 7.11E-21 5.97E-21 8.25E-21 9.74E-21 5.40E-21
0.5000 0.5000 0.4000 1 9.64966E-21 kpt; spin; max resid(k); each
band:
3.92E-21 5.43E-21 1.28E-21 9.51E-21 5.59E-21 5.57E-21 7.09E-21 8.14E-21
1.56E-21 9.65E-21 8.82E-21 9.51E-21 8.18E-21 7.98E-21 6.06E-21 6.09E-21
3.67E-21 9.06E-21 6.08E-21 8.19E-21 6.36E-21 3.07E-21
-0.2500 0.5000 0.4000 1 9.93984E-21 kpt; spin; max resid(k); each
band:
2.94E-21 3.14E-21 8.16E-21 8.65E-21 9.53E-21 6.20E-21 7.98E-21 3.97E-21
2.52E-21 9.42E-21 8.30E-21 3.10E-21 3.19E-21 9.94E-21 6.77E-21 4.42E-21
9.48E-21 7.11E-21 5.97E-21 8.25E-21 9.74E-21 5.40E-21
0.0000 -0.2500 0.4000 1 9.69070E-21 kpt; spin; max resid(k); each
band:
4.54E-21 7.84E-21 4.43E-21 4.33E-21 9.43E-21 9.69E-21 6.16E-21 7.87E-21
4.16E-21 8.01E-21 8.39E-21 9.07E-21 7.41E-21 5.95E-21 9.53E-21 8.33E-21
8.63E-21 8.72E-21 3.79E-21 6.12E-21 2.84E-21 4.07E-21
0.2500 -0.2500 0.4000 1 9.62607E-21 kpt; spin; max resid(k); each
band:
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21 3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21 3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
0.5000 -0.2500 0.4000 1 9.90129E-21 kpt; spin; max resid(k); each
band:
2.88E-21 2.55E-21 7.65E-21 8.38E-21 2.10E-21 7.69E-21 3.98E-21 4.25E-21
8.39E-21 8.91E-21 7.84E-21 2.97E-21 3.05E-21 9.43E-21 6.40E-21 9.90E-21
9.14E-21 6.39E-21 9.65E-21 7.72E-21 8.86E-21 4.79E-21
-0.2500 -0.2500 0.4000 1 9.62608E-21 kpt; spin; max resid(k); each
band:
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21 3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21 3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
0.0000 0.0000 0.5000 1 9.56071E-21 kpt; spin; max resid(k); each
band:
4.78E-21 5.39E-21 9.41E-21 6.11E-21 5.53E-21 2.71E-21 3.71E-21 3.71E-21
1.53E-21 9.29E-21 2.78E-21 6.68E-21 7.83E-21 2.29E-21 2.23E-21 5.90E-21
9.56E-21 6.76E-21 7.12E-21 4.44E-21 2.30E-21 4.04E-21
0.2500 0.0000 0.5000 1 8.95485E-21 kpt; spin; max resid(k); each
band:
2.28E-21 7.73E-21 7.41E-21 8.31E-21 5.04E-21 6.02E-21 3.82E-21 2.50E-21
2.08E-21 8.95E-21 3.19E-21 1.58E-21 4.80E-21 8.53E-21 2.88E-21 4.93E-21
5.00E-21 7.64E-21 7.72E-21 6.03E-21 7.49E-21 3.03E-21
0.5000 0.0000 0.5000 1 9.43026E-21 kpt; spin; max resid(k); each
band:
9.43E-21 7.76E-21 5.21E-21 7.67E-21 3.50E-21 5.21E-21 3.95E-21 2.96E-21
2.59E-21 8.97E-21 4.90E-21 6.02E-21 3.50E-21 8.65E-21 5.67E-21 8.76E-21
7.13E-21 1.49E-21 2.36E-21 4.68E-21 3.44E-21 7.28E-21
0.0000 0.2500 0.5000 1 9.76361E-21 kpt; spin; max resid(k); each
band:
2.36E-21 7.56E-21 7.49E-21 9.76E-21 8.66E-21 8.37E-21 8.66E-21 2.61E-21
8.83E-21 9.42E-21 4.43E-21 1.71E-21 4.85E-21 9.09E-21 3.15E-21 5.19E-21
5.76E-21 8.35E-21 7.72E-21 5.98E-21 8.16E-21 3.40E-21
0.2500 0.2500 0.5000 1 9.40878E-21 kpt; spin; max resid(k); each
band:
4.85E-21 8.63E-21 5.47E-21 8.19E-21 5.40E-21 7.29E-21 2.68E-21 3.15E-21
2.43E-21 8.57E-21 4.90E-21 4.97E-21 3.71E-21 7.57E-21 4.22E-21 4.01E-21
4.41E-21 2.40E-21 4.57E-21 9.41E-21 7.04E-21 6.50E-21
0.5000 0.2500 0.5000 1 9.47138E-21 kpt; spin; max resid(k); each
band:
9.47E-21 8.44E-21 5.74E-21 5.16E-21 3.24E-21 6.32E-21 2.70E-21 2.03E-21
2.35E-21 7.02E-21 4.33E-21 2.62E-21 7.75E-21 5.19E-21 3.78E-21 3.07E-21
6.54E-21 7.48E-21 3.82E-21 5.59E-21 5.82E-21 6.03E-21
-0.2500 0.2500 0.5000 1 9.40879E-21 kpt; spin; max resid(k); each
band:
4.85E-21 8.63E-21 5.47E-21 8.19E-21 5.40E-21 7.29E-21 2.68E-21 3.15E-21
2.43E-21 8.57E-21 4.90E-21 4.97E-21 3.71E-21 7.57E-21 4.22E-21 4.01E-21
4.41E-21 2.40E-21 4.57E-21 9.41E-21 7.04E-21 6.50E-21
0.0000 0.5000 0.5000 1 9.78329E-21 kpt; spin; max resid(k); each
band:
9.50E-21 8.07E-21 5.42E-21 9.15E-21 9.78E-21 5.11E-21 8.79E-21 1.98E-21
9.34E-21 3.40E-21 5.59E-21 6.16E-21 3.56E-21 8.36E-21 6.36E-21 8.55E-21
7.42E-21 2.21E-21 2.46E-21 5.24E-21 3.12E-21 7.40E-21
0.2500 0.5000 0.5000 1 9.67471E-21 kpt; spin; max resid(k); each
band:
9.55E-21 7.81E-21 6.39E-21 5.60E-21 9.67E-21 4.46E-21 4.58E-21 8.94E-21
9.07E-21 8.06E-21 5.01E-21 2.77E-21 7.88E-21 5.45E-21 3.69E-21 3.56E-21
7.08E-21 8.89E-21 4.34E-21 6.59E-21 7.46E-21 5.80E-21
0.5000 0.5000 0.5000 1 9.25861E-21 kpt; spin; max resid(k); each
band:
8.21E-21 8.29E-21 8.69E-21 5.09E-21 3.05E-21 3.07E-21 4.64E-21 4.90E-21
2.48E-21 4.46E-21 4.59E-21 4.26E-21 6.37E-21 2.09E-21 1.93E-21 8.24E-21
9.26E-21 6.48E-21 6.32E-21 6.13E-21 6.69E-21 6.91E-21
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.040521795100
0.500000000000 0.500000000000 0.530559120758
0.500000000000 0.500000000000 0.133823898372
0.000000000000 0.500000000000 0.689069387980
0.500000000000 0.000000000000 0.689069387980

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.19878010531831
2 1.90018408091394 1.90018408091394 2.60266352072630
3 1.90018408091394 1.90018408091394 0.65647458476943
4 0.00000000000000 1.90018408091394 3.38023735560930
5 1.90018408091394 0.00000000000000 3.38023735560930
length scales= 7.181655000000 7.181655000000 9.270072000000 bohr
= 3.800368161828 3.800368161828 4.905510844875 angstroms
Eigenvalues (hartree) for nkpt= 84 k points:
kpt# 1, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.67617 -0.93073 -0.92802 -0.92802 -0.80583 -0.80324 -0.80246
-0.80246
-0.79848 -0.64791 -0.57906 -0.54177 -0.30250 -0.14530 -0.14530
-0.10438
-0.07400 -0.04931 -0.04931 -0.02738 -0.02738 -0.01953
kpt# 2, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.0000 (reduced
coord)
-1.67604 -0.93294 -0.92966 -0.92788 -0.80534 -0.80339 -0.80242
-0.80239
-0.79885 -0.63303 -0.58197 -0.54005 -0.31868 -0.14290 -0.13561
-0.10820
-0.07868 -0.06184 -0.05491 -0.02947 -0.02175 -0.01672
kpt# 3, nband= 22, wtk= 0.00625, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-1.67591 -0.93659 -0.92968 -0.92774 -0.80595 -0.80354 -0.80239
-0.80117
-0.79921 -0.60400 -0.59964 -0.53834 -0.33292 -0.13703 -0.12014
-0.10778
-0.08686 -0.08379 -0.07449 -0.02557 -0.02040 0.01268
kpt# 4, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.0000 (reduced
coord)
-1.67604 -0.93294 -0.92966 -0.92788 -0.80534 -0.80339 -0.80242
-0.80239
-0.79885 -0.63303 -0.58197 -0.54005 -0.31868 -0.14290 -0.13561
-0.10820
-0.07868 -0.06184 -0.05491 -0.02947 -0.02175 -0.01672
kpt# 5, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-1.67591 -0.93313 -0.93216 -0.92877 -0.80498 -0.80416 -0.80246
-0.80135
-0.79939 -0.61947 -0.58109 -0.53889 -0.33344 -0.15085 -0.13052
-0.10729
-0.08918 -0.06675 -0.05894 -0.02723 -0.01796 -0.00766
kpt# 6, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.0000 (reduced
coord)
-1.67578 -0.93637 -0.93248 -0.92862 -0.80573 -0.80435 -0.80221
-0.80006
-0.79993 -0.59406 -0.59202 -0.53790 -0.34831 -0.15105 -0.13057
-0.11374
-0.07657 -0.07011 -0.04454 -0.04396 -0.02857 -0.01838
kpt# 7, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.0000 (reduced
coord)
-1.67591 -0.93313 -0.93216 -0.92877 -0.80498 -0.80416 -0.80246
-0.80135
-0.79939 -0.61947 -0.58109 -0.53889 -0.33344 -0.15085 -0.13052
-0.10729
-0.08918 -0.06675 -0.05894 -0.02723 -0.01796 -0.00766
kpt# 8, nband= 22, wtk= 0.00625, kpt= 0.0000 0.5000 0.0000 (reduced
coord)
-1.67591 -0.93659 -0.92968 -0.92774 -0.80595 -0.80354 -0.80239
-0.80117
-0.79921 -0.60400 -0.59964 -0.53834 -0.33292 -0.13703 -0.12014
-0.10778
-0.08686 -0.08379 -0.07449 -0.02557 -0.02040 0.01268
kpt# 9, nband= 22, wtk= 0.01250, kpt= 0.2500 0.5000 0.0000 (reduced
coord)
-1.67578 -0.93637 -0.93248 -0.92862 -0.80573 -0.80435 -0.80221
-0.80006
-0.79993 -0.59406 -0.59202 -0.53790 -0.34831 -0.15105 -0.13057
-0.11374
-0.07657 -0.07011 -0.04454 -0.04396 -0.02857 -0.01838
kpt# 10, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-1.67566 -0.93616 -0.93616 -0.92847 -0.80554 -0.80554 -0.80182
-0.80063
-0.79874 -0.58334 -0.58334 -0.53832 -0.36669 -0.12551 -0.12551
-0.12536
-0.11183 -0.07160 -0.05166 -0.05166 -0.02039 -0.01597
kpt# 11, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.1000 (reduced
coord)
-1.67617 -0.93082 -0.92802 -0.92802 -0.80582 -0.80323 -0.80245
-0.80245
-0.79848 -0.64738 -0.57906 -0.54205 -0.30357 -0.14570 -0.14570
-0.10138
-0.07421 -0.04887 -0.04887 -0.02698 -0.02698 -0.02157
kpt# 12, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.1000 (reduced
coord)
-1.67604 -0.93295 -0.92971 -0.92788 -0.80535 -0.80339 -0.80242
-0.80238
-0.79885 -0.63258 -0.58195 -0.54018 -0.31922 -0.14417 -0.13582
-0.10711
-0.07867 -0.06216 -0.05508 -0.02844 -0.02115 -0.01769
kpt# 13, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.1000 (reduced
coord)
-1.67591 -0.93658 -0.92974 -0.92774 -0.80599 -0.80354 -0.80239
-0.80117
-0.79921 -0.60358 -0.59963 -0.53832 -0.33307 -0.13862 -0.11983
-0.11061
-0.08718 -0.08466 -0.07046 -0.02441 -0.02171 0.01146
kpt# 14, nband= 22, wtk= 0.01250, kpt= -0.2500 0.0000 0.1000 (reduced
coord)
-1.67604 -0.93295 -0.92971 -0.92788 -0.80535 -0.80339 -0.80242
-0.80238
-0.79885 -0.63258 -0.58195 -0.54018 -0.31922 -0.14417 -0.13582
-0.10711
-0.07867 -0.06216 -0.05508 -0.02844 -0.02115 -0.01769
kpt# 15, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.1000 (reduced
coord)
-1.67604 -0.93295 -0.92971 -0.92788 -0.80535 -0.80339 -0.80242
-0.80238
-0.79885 -0.63258 -0.58195 -0.54018 -0.31922 -0.14417 -0.13582
-0.10711
-0.07867 -0.06216 -0.05508 -0.02844 -0.02115 -0.01769
kpt# 16, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.1000 (reduced
coord)
-1.67591 -0.93314 -0.93216 -0.92882 -0.80498 -0.80418 -0.80245
-0.80135
-0.79939 -0.61911 -0.58108 -0.53887 -0.33352 -0.15285 -0.13220
-0.10780
-0.08755 -0.06599 -0.05753 -0.02717 -0.01887 -0.00801
kpt# 17, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.1000 (reduced
coord)
-1.67578 -0.93637 -0.93249 -0.92868 -0.80575 -0.80434 -0.80220
-0.80006
-0.79992 -0.59381 -0.59201 -0.53773 -0.34809 -0.15346 -0.13260
-0.11501
-0.07447 -0.06942 -0.04422 -0.04300 -0.02908 -0.01933
kpt# 18, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.1000 (reduced
coord)
-1.67591 -0.93314 -0.93216 -0.92882 -0.80498 -0.80418 -0.80245
-0.80135
-0.79939 -0.61911 -0.58108 -0.53887 -0.33352 -0.15285 -0.13220
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-0.80038
-0.79873 -0.58332 -0.58332 -0.53436 -0.36229 -0.14297 -0.14297
-0.13925
-0.13704 -0.07152 -0.03338 -0.02316 -0.02316 -0.01605
kpt# 70, nband= 22, wtk= 0.01250, kpt= -0.2500 0.5000 0.4000 (reduced
coord)
-1.67578 -0.93635 -0.93256 -0.92913 -0.80586 -0.80431 -0.80211
-0.80006
-0.79981 -0.59195 -0.59168 -0.53622 -0.34611 -0.16933 -0.14694
-0.12509
-0.07115 -0.06748 -0.04416 -0.03345 -0.02279 -0.02214
kpt# 71, nband= 22, wtk= 0.01250, kpt= 0.0000 -0.2500 0.4000 (reduced
coord)
-1.67603 -0.93307 -0.93014 -0.92787 -0.80542 -0.80343 -0.80243
-0.80233
-0.79886 -0.62863 -0.58176 -0.54142 -0.32354 -0.15344 -0.13763
-0.09888
-0.07880 -0.06374 -0.05961 -0.02822 -0.02074 -0.00863
kpt# 72, nband= 22, wtk= 0.01250, kpt= 0.2500 -0.2500 0.4000 (reduced
coord)
-1.67591 -0.93325 -0.93216 -0.92922 -0.80494 -0.80435 -0.80235
-0.80135
-0.79934 -0.61601 -0.58102 -0.53878 -0.33421 -0.16507 -0.14360
-0.11511
-0.07915 -0.06416 -0.04463 -0.02576 -0.02356 -0.00903
kpt# 73, nband= 22, wtk= 0.01250, kpt= 0.5000 -0.2500 0.4000 (reduced
coord)
-1.67578 -0.93635 -0.93256 -0.92913 -0.80586 -0.80431 -0.80211
-0.80006
-0.79981 -0.59195 -0.59168 -0.53622 -0.34611 -0.16933 -0.14694
-0.12509
-0.07115 -0.06748 -0.04416 -0.03345 -0.02279 -0.02214
kpt# 74, nband= 22, wtk= 0.01250, kpt= -0.2500 -0.2500 0.4000 (reduced
coord)
-1.67591 -0.93325 -0.93216 -0.92922 -0.80494 -0.80435 -0.80235
-0.80135
-0.79934 -0.61601 -0.58102 -0.53878 -0.33421 -0.16507 -0.14360
-0.11511
-0.07915 -0.06416 -0.04463 -0.02576 -0.02356 -0.00903
kpt# 75, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.5000 (reduced
coord)
-1.67616 -0.93159 -0.92803 -0.92803 -0.80579 -0.80310 -0.80244
-0.80244
-0.79848 -0.64213 -0.57911 -0.54496 -0.31258 -0.14939 -0.14939
-0.07636
-0.07336 -0.04474 -0.04474 -0.03258 -0.02314 -0.02314
kpt# 76, nband= 22, wtk= 0.01250, kpt= 0.2500 0.0000 0.5000 (reduced
coord)
-1.67603 -0.93309 -0.93018 -0.92787 -0.80543 -0.80343 -0.80244
-0.80233
-0.79886 -0.62816 -0.58174 -0.54158 -0.32403 -0.15443 -0.13785
-0.09788
-0.07888 -0.06383 -0.06071 -0.02849 -0.01993 -0.00745
kpt# 77, nband= 22, wtk= 0.00625, kpt= 0.5000 0.0000 0.5000 (reduced
coord)
-1.67590 -0.93650 -0.93027 -0.92771 -0.80637 -0.80349 -0.80243
-0.80112
-0.79924 -0.59956 -0.59949 -0.53823 -0.33451 -0.15271 -0.12561
-0.11689
-0.09167 -0.09046 -0.04214 -0.03318 -0.01476 -0.00143
kpt# 78, nband= 22, wtk= 0.01250, kpt= 0.0000 0.2500 0.5000 (reduced
coord)
-1.67603 -0.93309 -0.93018 -0.92787 -0.80543 -0.80343 -0.80244
-0.80233
-0.79886 -0.62816 -0.58174 -0.54158 -0.32403 -0.15443 -0.13785
-0.09788
-0.07888 -0.06383 -0.06071 -0.02849 -0.01993 -0.00745
kpt# 79, nband= 22, wtk= 0.01250, kpt= 0.2500 0.2500 0.5000 (reduced
coord)
-1.67591 -0.93327 -0.93216 -0.92926 -0.80493 -0.80437 -0.80234
-0.80135
-0.79933 -0.61564 -0.58101 -0.53878 -0.33429 -0.16618 -0.14472
-0.11607
-0.07886 -0.06409 -0.04335 -0.02543 -0.02369 -0.00902
kpt# 80, nband= 22, wtk= 0.01250, kpt= 0.5000 0.2500 0.5000 (reduced
coord)
-1.67578 -0.93634 -0.93256 -0.92919 -0.80588 -0.80431 -0.80210
-0.80006
-0.79980 -0.59194 -0.59143 -0.53603 -0.34587 -0.17087 -0.14840
-0.12624
-0.07196 -0.06745 -0.04395 -0.03325 -0.02148 -0.02106
kpt# 81, nband= 22, wtk= 0.01250, kpt= -0.2500 0.2500 0.5000 (reduced
coord)
-1.67591 -0.93327 -0.93216 -0.92926 -0.80493 -0.80437 -0.80234
-0.80135
-0.79933 -0.61564 -0.58101 -0.53878 -0.33429 -0.16618 -0.14472
-0.11607
-0.07886 -0.06409 -0.04335 -0.02543 -0.02369 -0.00902
kpt# 82, nband= 22, wtk= 0.00625, kpt= 0.0000 0.5000 0.5000 (reduced
coord)
-1.67590 -0.93650 -0.93027 -0.92771 -0.80637 -0.80349 -0.80243
-0.80112
-0.79924 -0.59956 -0.59949 -0.53823 -0.33451 -0.15271 -0.12561
-0.11689
-0.09167 -0.09046 -0.04214 -0.03318 -0.01476 -0.00143
kpt# 83, nband= 22, wtk= 0.01250, kpt= 0.2500 0.5000 0.5000 (reduced
coord)
-1.67578 -0.93634 -0.93256 -0.92919 -0.80588 -0.80431 -0.80210
-0.80006
-0.79980 -0.59194 -0.59143 -0.53603 -0.34587 -0.17087 -0.14840
-0.12624
-0.07196 -0.06745 -0.04395 -0.03325 -0.02148 -0.02106
kpt# 84, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-1.67565 -0.93619 -0.93619 -0.92916 -0.80543 -0.80543 -0.80170
-0.80036
-0.79873 -0.58331 -0.58331 -0.53393 -0.36180 -0.14439 -0.14439
-0.14180
-0.13832 -0.07150 -0.03440 -0.02049 -0.02049 -0.01605

,Min el dens= 9.7984E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9600
, next min= 2.6378E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.4400
,Max el dens= 1.0622E+00 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6000
, next max= 1.0494E+00 el/bohr^3 at reduced coord. 0.5000 0.5250 0.6000

================================================================================
== 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)= 7.1816550 0.0000000 0.0000000 G(1)= 0.1392437 0.0000000
0.0000000
R(2)= 0.0000000 7.1816550 0.0000000 G(2)= 0.0000000 0.1392437
0.0000000
R(3)= 0.0000000 0.0000000 9.2700720 G(3)= 0.0000000 0.0000000
0.1078740
Unit cell volume ucvol= 4.7811480E+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 50
ecut(hartree)= 35.000 => boxcut(ratio)= 2.02529
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file BS_FullBerryo_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 2403, make ikpt,npw= 1 4805
- newkpt: read input wf with ikpt,npw= 2 4727, make ikpt,npw= 2 4727
- newkpt: read input wf with ikpt,npw= 3 2372, make ikpt,npw= 3 4744
- newkpt: read input wf with ikpt,npw= 4 4730, make ikpt,npw= 4 4730
- newkpt: read input wf with ikpt,npw= 5 4736, make ikpt,npw= 5 4736
- newkpt: read input wf with ikpt,npw= 6 2350, make ikpt,npw= 6 4700
- newkpt: read input wf with ikpt,npw= 7 4793, make ikpt,npw= 7 4793
- newkpt: read input wf with ikpt,npw= 8 4737, make ikpt,npw= 8 4737
- newkpt: read input wf with ikpt,npw= 9 4718, make ikpt,npw= 9 4718
- newkpt: read input wf with ikpt,npw= 10 4735, make ikpt,npw= 10 4735
- newkpt: read input wf with ikpt,npw= 11 4724, make ikpt,npw= 11 4724
- newkpt: read input wf with ikpt,npw= 12 4704, make ikpt,npw= 12 4704
- newkpt: read input wf with ikpt,npw= 13 4757, make ikpt,npw= 13 4757
- newkpt: read input wf with ikpt,npw= 14 4731, make ikpt,npw= 14 4731
- newkpt: read input wf with ikpt,npw= 15 4694, make ikpt,npw= 15 4694
- newkpt: read input wf with ikpt,npw= 16 4733, make ikpt,npw= 16 4733
- newkpt: read input wf with ikpt,npw= 17 4724, make ikpt,npw= 17 4724
- newkpt: read input wf with ikpt,npw= 18 4724, make ikpt,npw= 18 4724
- newkpt: read input wf with ikpt,npw= 19 4733, make ikpt,npw= 19 4733
- newkpt: read input wf with ikpt,npw= 20 4734, make ikpt,npw= 20 4734
- newkpt: read input wf with ikpt,npw= 21 4706, make ikpt,npw= 21 4706
- newkpt: read input wf with ikpt,npw= 22 4724, make ikpt,npw= 22 4724
- newkpt: read input wf with ikpt,npw= 23 4726, make ikpt,npw= 23 4726
- newkpt: read input wf with ikpt,npw= 24 4720, make ikpt,npw= 24 4720
- newkpt: read input wf with ikpt,npw= 25 4736, make ikpt,npw= 25 4736
- newkpt: read input wf with ikpt,npw= 26 4724, make ikpt,npw= 26 4724
- newkpt: read input wf with ikpt,npw= 27 4724, make ikpt,npw= 27 4724
- newkpt: read input wf with ikpt,npw= 28 4731, make ikpt,npw= 28 4731
- newkpt: read input wf with ikpt,npw= 29 4718, make ikpt,npw= 29 4718
- newkpt: read input wf with ikpt,npw= 30 4732, make ikpt,npw= 30 4732
- newkpt: read input wf with ikpt,npw= 31 2372, make ikpt,npw= 31 4744
- newkpt: read input wf with ikpt,npw= 32 4736, make ikpt,npw= 32 4736
- newkpt: read input wf with ikpt,npw= 33 2368, make ikpt,npw= 33 4736
- newkpt: read input wf with ikpt,npw= 34 4730, make ikpt,npw= 34 4730
- newkpt: read input wf with ikpt,npw= 35 4712, make ikpt,npw= 35 4712
- newkpt: read input wf with ikpt,npw= 36 2348, make ikpt,npw= 36 4696

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=
6.04E-21 5.07E-21 8.15E-21 6.49E-21 4.31E-21 3.68E-21 3.68E-21
3.68E-21
1.72E-21 2.44E-21 3.79E-21 4.18E-21 5.92E-21 8.90E-21 1.52E-21
6.09E-21
4.93E-21 9.23E-21 3.62E-21 6.32E-21 5.32E-21 7.95E-21
-1.6762E+00 -9.3073E-01 -9.2802E-01 -9.2802E-01 -8.0583E-01 -8.0324E-01
-8.0246E-01 -8.0246E-01 -7.9848E-01 -6.4791E-01 -5.7906E-01 -5.4177E-01
-3.0250E-01 -1.4530E-01 -1.4530E-01 -1.0438E-01 -7.3995E-02 -4.9309E-02
-4.9309E-02 -2.7381E-02 -2.7381E-02 -1.9529E-02
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and
eigenvalues=
7.85E-21 8.94E-21 5.16E-21 6.14E-21 4.85E-21 6.03E-21 3.72E-21
2.65E-21
2.07E-21 2.09E-21 3.11E-21 1.49E-21 5.23E-21 5.12E-21 8.75E-21
8.41E-21
4.62E-21 7.86E-21 3.65E-21 6.06E-21 4.04E-21 8.83E-21
-1.6760E+00 -9.3294E-01 -9.2966E-01 -9.2788E-01 -8.0534E-01 -8.0339E-01
-8.0242E-01 -8.0239E-01 -7.9885E-01 -6.3303E-01 -5.8197E-01 -5.4005E-01
-3.1868E-01 -1.4290E-01 -1.3561E-01 -1.0820E-01 -7.8678E-02 -6.1843E-02
-5.4907E-02 -2.9466E-02 -2.1753E-02 -1.6722E-02
Non-SCF case, kpt 3 ( 0.50000 0.00000 0.00000), residuals and
eigenvalues=
2.57E-21 7.47E-21 5.07E-21 8.04E-21 3.49E-21 5.04E-21 3.80E-21
2.38E-21
3.13E-21 1.91E-21 8.03E-21 7.13E-21 4.14E-21 5.04E-21 6.36E-21
4.27E-21
2.21E-21 9.65E-21 6.03E-21 5.79E-21 7.11E-21 6.90E-21
-1.6759E+00 -9.3659E-01 -9.2968E-01 -9.2774E-01 -8.0595E-01 -8.0354E-01
-8.0239E-01 -8.0117E-01 -7.9921E-01 -6.0400E-01 -5.9964E-01 -5.3834E-01
-3.3292E-01 -1.3703E-01 -1.2014E-01 -1.0778E-01 -8.6859E-02 -8.3794E-02
-7.4489E-02 -2.5567E-02 -2.0400E-02 1.2684E-02
Non-SCF case, kpt 4 ( 0.25000 0.25000 0.00000), residuals and
eigenvalues=
9.38E-21 4.55E-21 9.24E-21 5.32E-21 5.47E-21 7.06E-21 2.70E-21
3.33E-21
3.63E-21 4.01E-21 3.02E-21 2.54E-21 3.19E-21 7.38E-21 4.55E-21
7.63E-21
4.92E-21 3.68E-21 7.74E-21 5.88E-21 7.56E-21 8.46E-21
-1.6759E+00 -9.3313E-01 -9.3216E-01 -9.2877E-01 -8.0498E-01 -8.0416E-01
-8.0246E-01 -8.0135E-01 -7.9939E-01 -6.1947E-01 -5.8109E-01 -5.3889E-01
-3.3344E-01 -1.5085E-01 -1.3052E-01 -1.0729E-01 -8.9178E-02 -6.6749E-02
-5.8938E-02 -2.7234E-02 -1.7961E-02 -7.6641E-03
Non-SCF case, kpt 5 ( 0.50000 0.25000 0.00000), residuals and
eigenvalues=
2.62E-21 7.84E-21 6.07E-21 5.13E-21 3.18E-21 6.40E-21 2.75E-21
1.77E-21
3.59E-21 4.08E-21 6.27E-21 5.40E-21 3.56E-21 4.02E-21 2.06E-21
6.23E-21
6.68E-21 6.26E-21 5.77E-21 8.07E-21 6.73E-21 7.18E-21
-1.6758E+00 -9.3637E-01 -9.3248E-01 -9.2862E-01 -8.0573E-01 -8.0435E-01
-8.0221E-01 -8.0006E-01 -7.9993E-01 -5.9406E-01 -5.9202E-01 -5.3790E-01
-3.4831E-01 -1.5105E-01 -1.3057E-01 -1.1374E-01 -7.6567E-02 -7.0113E-02
-4.4540E-02 -4.3956E-02 -2.8572E-02 -1.8377E-02
Non-SCF case, kpt 6 ( 0.50000 0.50000 0.00000), residuals and
eigenvalues=
9.20E-21 7.29E-21 6.84E-21 4.95E-21 3.11E-21 3.12E-21 4.54E-21
3.66E-21
2.12E-21 3.96E-21 3.96E-21 5.44E-21 6.17E-21 3.24E-21 3.11E-21
2.28E-21
3.68E-21 6.41E-21 5.29E-21 5.20E-21 5.49E-21 9.62E-21
-1.6757E+00 -9.3616E-01 -9.3616E-01 -9.2847E-01 -8.0554E-01 -8.0554E-01
-8.0182E-01 -8.0063E-01 -7.9874E-01 -5.8334E-01 -5.8334E-01 -5.3832E-01
-3.6669E-01 -1.2551E-01 -1.2551E-01 -1.2536E-01 -1.1183E-01 -7.1599E-02
-5.1656E-02 -5.1656E-02 -2.0395E-02 -1.5965E-02
Non-SCF case, kpt 7 ( 0.00000 0.00000 0.10000), residuals and
eigenvalues=
7.98E-21 8.53E-21 6.64E-21 9.53E-21 6.93E-21 4.07E-21 4.96E-21
5.36E-21
3.96E-21 3.67E-21 9.27E-21 8.56E-21 5.92E-21 9.99E-21 5.86E-21
9.54E-21
6.51E-21 6.37E-21 9.84E-21 6.32E-21 8.75E-21 7.33E-21
-1.6762E+00 -9.3082E-01 -9.2802E-01 -9.2802E-01 -8.0582E-01 -8.0323E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4738E-01 -5.7906E-01 -5.4205E-01
-3.0357E-01 -1.4570E-01 -1.4570E-01 -1.0138E-01 -7.4208E-02 -4.8867E-02
-4.8867E-02 -2.6976E-02 -2.6976E-02 -2.1573E-02
Non-SCF case, kpt 8 ( 0.25000 0.00000 0.10000), residuals and
eigenvalues=
6.71E-21 5.27E-21 7.73E-21 7.15E-21 6.37E-21 2.61E-21 4.16E-21
7.93E-21
2.74E-21 9.09E-21 4.60E-21 4.88E-21 8.71E-21 6.64E-21 8.10E-21
6.39E-21
7.16E-21 6.04E-21 8.53E-21 3.61E-21 9.21E-21 5.91E-21
-1.6760E+00 -9.3295E-01 -9.2971E-01 -9.2788E-01 -8.0535E-01 -8.0339E-01
-8.0242E-01 -8.0238E-01 -7.9885E-01 -6.3258E-01 -5.8195E-01 -5.4018E-01
-3.1922E-01 -1.4417E-01 -1.3582E-01 -1.0711E-01 -7.8668E-02 -6.2164E-02
-5.5076E-02 -2.8437E-02 -2.1145E-02 -1.7691E-02
Non-SCF case, kpt 9 ( 0.50000 0.00000 0.10000), residuals and
eigenvalues=
3.17E-21 5.15E-21 6.58E-21 8.89E-21 2.91E-21 6.84E-21 2.92E-21
7.24E-21
8.01E-21 9.18E-21 9.99E-21 8.16E-21 4.60E-21 9.14E-21 4.47E-21
4.62E-21
7.22E-21 9.58E-21 5.78E-21 6.73E-21 9.72E-21 7.36E-21
-1.6759E+00 -9.3658E-01 -9.2974E-01 -9.2774E-01 -8.0599E-01 -8.0354E-01
-8.0239E-01 -8.0117E-01 -7.9921E-01 -6.0358E-01 -5.9963E-01 -5.3832E-01
-3.3307E-01 -1.3862E-01 -1.1983E-01 -1.1061E-01 -8.7179E-02 -8.4656E-02
-7.0456E-02 -2.4413E-02 -2.1709E-02 1.1458E-02
Non-SCF case, kpt 10 ( 0.25000 0.25000 0.10000), residuals and
eigenvalues=
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21
8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21
7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.63E-21
-1.6759E+00 -9.3314E-01 -9.3216E-01 -9.2882E-01 -8.0498E-01 -8.0418E-01
-8.0245E-01 -8.0135E-01 -7.9939E-01 -6.1911E-01 -5.8108E-01 -5.3887E-01
-3.3352E-01 -1.5285E-01 -1.3220E-01 -1.0780E-01 -8.7552E-02 -6.5989E-02
-5.7531E-02 -2.7173E-02 -1.8869E-02 -8.0129E-03
Non-SCF case, kpt 11 ( 0.50000 0.25000 0.10000), residuals and
eigenvalues=
2.23E-21 5.20E-21 4.39E-21 9.14E-21 7.85E-21 8.11E-21 2.87E-21
9.51E-21
7.88E-21 9.32E-21 9.09E-21 9.17E-21 2.68E-21 7.94E-21 6.86E-21
8.42E-21
9.61E-21 4.20E-21 5.33E-21 6.78E-21 7.99E-21 7.90E-21
-1.6758E+00 -9.3637E-01 -9.3249E-01 -9.2868E-01 -8.0575E-01 -8.0434E-01
-8.0220E-01 -8.0006E-01 -7.9992E-01 -5.9381E-01 -5.9201E-01 -5.3773E-01
-3.4809E-01 -1.5346E-01 -1.3260E-01 -1.1501E-01 -7.4465E-02 -6.9420E-02
-4.4217E-02 -4.3004E-02 -2.9080E-02 -1.9328E-02
Non-SCF case, kpt 12 ( 0.50000 0.50000 0.10000), residuals and
eigenvalues=
5.18E-21 5.41E-21 2.68E-21 3.14E-21 2.46E-21 2.42E-21 6.17E-21
2.12E-21
5.33E-21 8.80E-21 7.93E-21 7.43E-21 7.82E-21 9.57E-21 7.91E-21
3.92E-21
7.24E-21 9.28E-21 8.95E-21 8.47E-21 7.33E-21 5.25E-21
-1.6757E+00 -9.3617E-01 -9.3617E-01 -9.2853E-01 -8.0553E-01 -8.0553E-01
-8.0181E-01 -8.0061E-01 -7.9874E-01 -5.8334E-01 -5.8334E-01 -5.3791E-01
-3.6625E-01 -1.2788E-01 -1.2788E-01 -1.2655E-01 -1.1509E-01 -7.1599E-02
-4.8162E-02 -4.8162E-02 -2.2083E-02 -1.5985E-02
Non-SCF case, kpt 13 ( 0.00000 0.00000 0.20000), residuals and
eigenvalues=
7.92E-21 6.81E-21 5.53E-21 3.23E-21 5.00E-21 5.49E-21 6.28E-21
9.55E-21
4.88E-21 6.57E-21 8.49E-21 5.95E-21 7.91E-21 8.27E-21 9.27E-21
7.93E-21
3.71E-21 6.50E-21 7.50E-21 4.48E-21 9.09E-21 9.98E-21
-1.6762E+00 -9.3103E-01 -9.2802E-01 -9.2802E-01 -8.0581E-01 -8.0319E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4597E-01 -5.7907E-01 -5.4280E-01
-3.0624E-01 -1.4675E-01 -1.4675E-01 -9.3431E-02 -7.4786E-02 -4.7713E-02
-4.7713E-02 -2.6434E-02 -2.5900E-02 -2.5900E-02
Non-SCF case, kpt 14 ( 0.25000 0.00000 0.20000), residuals and
eigenvalues=
8.56E-21 5.87E-21 6.04E-21 3.66E-21 3.61E-21 6.16E-21 3.81E-21
3.30E-21
7.51E-21 8.07E-21 6.95E-21 5.08E-21 8.77E-21 7.87E-21 8.60E-21
6.62E-21
8.20E-21 4.92E-21 6.30E-21 5.69E-21 3.27E-21 6.61E-21
-1.6760E+00 -9.3298E-01 -9.2985E-01 -9.2788E-01 -8.0537E-01 -8.0340E-01
-8.0243E-01 -8.0237E-01 -7.9885E-01 -6.3138E-01 -5.8189E-01 -5.4053E-01
-3.2060E-01 -1.4726E-01 -1.3638E-01 -1.0446E-01 -7.8639E-02 -6.2839E-02
-5.5763E-02 -2.5882E-02 -2.3494E-02 -1.5752E-02
Non-SCF case, kpt 15 ( 0.50000 0.00000 0.20000), residuals and
eigenvalues=
3.86E-21 5.42E-21 5.06E-21 7.23E-21 3.69E-21 4.15E-21 5.31E-21
9.88E-21
8.57E-21 5.63E-21 5.93E-21 8.64E-21 8.22E-21 9.13E-21 9.67E-21
7.41E-21
6.37E-21 5.60E-21 8.20E-21 7.94E-21 6.14E-21 7.42E-21
-1.6759E+00 -9.3655E-01 -9.2989E-01 -9.2773E-01 -8.0610E-01 -8.0353E-01
-8.0240E-01 -8.0115E-01 -7.9922E-01 -6.0246E-01 -5.9961E-01 -5.3829E-01
-3.3347E-01 -1.4268E-01 -1.1902E-01 -1.1616E-01 -8.8037E-02 -8.6785E-02
-6.1641E-02 -2.5077E-02 -2.1544E-02 8.1729E-03
Non-SCF case, kpt 16 ( 0.25000 0.25000 0.20000), residuals and
eigenvalues=
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21
6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21
8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
-1.6759E+00 -9.3317E-01 -9.3216E-01 -9.2895E-01 -8.0497E-01 -8.0424E-01
-8.0242E-01 -8.0135E-01 -7.9937E-01 -6.1816E-01 -5.8106E-01 -5.3884E-01
-3.3373E-01 -1.5734E-01 -1.3618E-01 -1.0974E-01 -8.3807E-02 -6.4945E-02
-5.3391E-02 -2.6924E-02 -2.0996E-02 -8.5822E-03
Non-SCF case, kpt 17 ( 0.50000 0.25000 0.20000), residuals and
eigenvalues=
5.07E-21 4.86E-21 8.56E-21 7.77E-21 2.60E-21 5.77E-21 3.75E-21
5.67E-21
5.32E-21 8.04E-21 9.26E-21 8.11E-21 8.26E-21 9.82E-21 7.61E-21
9.20E-21
9.30E-21 8.31E-21 9.79E-21 6.02E-21 7.21E-21 6.27E-21
-1.6758E+00 -9.3636E-01 -9.3251E-01 -9.2882E-01 -8.0578E-01 -8.0433E-01
-8.0217E-01 -8.0006E-01 -7.9988E-01 -5.9314E-01 -5.9199E-01 -5.3727E-01
-3.4749E-01 -1.5907E-01 -1.3750E-01 -1.1821E-01 -7.0824E-02 -6.8296E-02
-4.4737E-02 -3.9086E-02 -2.9053E-02 -2.1401E-02
Non-SCF case, kpt 18 ( 0.50000 0.50000 0.20000), residuals and
eigenvalues=
7.91E-21 8.37E-21 6.62E-21 2.77E-21 3.62E-21 4.84E-21 4.86E-21
4.45E-21
2.21E-21 4.43E-21 2.80E-21 1.68E-21 2.56E-21 6.86E-21 8.13E-21
7.59E-21
8.65E-21 4.64E-21 4.50E-21 6.32E-21 6.32E-21 1.90E-21
-1.6757E+00 -9.3617E-01 -9.3617E-01 -9.2871E-01 -8.0550E-01 -8.0550E-01
-8.0178E-01 -8.0054E-01 -7.9873E-01 -5.8333E-01 -5.8333E-01 -5.3682E-01
-3.6506E-01 -1.3332E-01 -1.3332E-01 -1.2970E-01 -1.2314E-01 -7.1579E-02
-3.9755E-02 -3.9755E-02 -2.6123E-02 -1.6013E-02
Non-SCF case, kpt 19 ( 0.00000 0.00000 0.30000), residuals and
eigenvalues=
9.11E-21 8.59E-21 8.53E-21 3.57E-21 8.80E-21 6.23E-21 5.74E-21
8.72E-21
5.37E-21 6.55E-21 9.75E-21 7.05E-21 4.47E-21 5.14E-21 5.81E-21
8.35E-21
7.66E-21 8.69E-21 8.82E-21 9.21E-21 8.65E-21 8.33E-21
-1.6762E+00 -9.3130E-01 -9.2803E-01 -9.2803E-01 -8.0580E-01 -8.0315E-01
-8.0245E-01 -8.0245E-01 -7.9848E-01 -6.4419E-01 -5.7909E-01 -5.4378E-01
-3.0935E-01 -1.4801E-01 -1.4801E-01 -8.3546E-02 -7.5525E-02 -4.6305E-02
-4.6305E-02 -3.1109E-02 -2.4580E-02 -2.4580E-02
Non-SCF case, kpt 20 ( 0.25000 0.00000 0.30000), residuals and
eigenvalues=
4.30E-21 3.74E-21 4.40E-21 2.67E-21 4.69E-21 8.30E-21 4.89E-21
7.68E-21
2.23E-21 6.63E-21 7.39E-21 7.11E-21 6.99E-21 6.09E-21 5.42E-21
6.07E-21
6.84E-21 9.74E-21 3.57E-21 8.15E-21 4.19E-21 9.21E-21
-1.6760E+00 -9.3303E-01 -9.3001E-01 -9.2787E-01 -8.0540E-01 -8.0342E-01
-8.0243E-01 -8.0235E-01 -7.9886E-01 -6.2987E-01 -5.8182E-01 -5.4101E-01
-3.2225E-01 -1.5077E-01 -1.3707E-01 -1.0139E-01 -7.8675E-02 -6.3425E-02
-5.7389E-02 -2.6761E-02 -2.2963E-02 -1.1795E-02
Non-SCF case, kpt 21 ( 0.50000 0.00000 0.30000), residuals and
eigenvalues=
3.84E-21 6.85E-21 8.72E-21 9.71E-21 2.13E-21 5.12E-21 9.32E-21
4.86E-21
3.75E-21 6.62E-21 8.32E-21 2.64E-21 6.93E-21 6.11E-21 7.52E-21
7.77E-21
7.76E-21 8.40E-21 9.37E-21 6.66E-21 9.08E-21 9.15E-21
-1.6759E+00 -9.3653E-01 -9.3007E-01 -9.2772E-01 -8.0623E-01 -8.0351E-01
-8.0241E-01 -8.0114E-01 -7.9923E-01 -6.0107E-01 -5.9959E-01 -5.3826E-01
-3.3396E-01 -1.4752E-01 -1.2119E-01 -1.1803E-01 -8.9204E-02 -8.9143E-02
-5.2227E-02 -2.9053E-02 -1.8237E-02 3.9109E-03
Non-SCF case, kpt 22 ( 0.25000 0.25000 0.30000), residuals and
eigenvalues=
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21
5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21
7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
-1.6759E+00 -9.3322E-01 -9.3216E-01 -9.2910E-01 -8.0495E-01 -8.0430E-01
-8.0238E-01 -8.0135E-01 -7.9935E-01 -6.1698E-01 -5.8104E-01 -5.3880E-01
-3.3399E-01 -1.6191E-01 -1.4048E-01 -1.1263E-01 -8.0579E-02 -6.4400E-02
-4.8317E-02 -2.6416E-02 -2.2813E-02 -8.9306E-03
Non-SCF case, kpt 23 ( 0.50000 0.25000 0.30000), residuals and
eigenvalues=
7.38E-21 4.33E-21 1.00E-20 7.57E-21 1.68E-21 6.52E-21 6.08E-21
5.92E-21
5.14E-21 8.50E-21 4.30E-21 6.07E-21 9.88E-21 5.33E-21 6.44E-21
3.62E-21
6.61E-21 4.12E-21 7.37E-21 8.94E-21 9.54E-21 9.77E-21
-1.6758E+00 -9.3635E-01 -9.3253E-01 -9.2899E-01 -8.0583E-01 -8.0432E-01
-8.0214E-01 -8.0006E-01 -7.9985E-01 -5.9233E-01 -5.9197E-01 -5.3670E-01
-3.4673E-01 -1.6504E-01 -1.4293E-01 -1.2204E-01 -6.9830E-02 -6.7680E-02
-4.4652E-02 -3.5133E-02 -2.6517E-02 -2.2711E-02
Non-SCF case, kpt 24 ( 0.50000 0.50000 0.30000), residuals and
eigenvalues=
9.70E-21 7.98E-21 9.69E-21 7.51E-21 5.90E-21 3.71E-21 7.25E-21
9.25E-21
1.72E-21 5.03E-21 6.21E-21 2.70E-21 5.97E-21 7.74E-21 9.14E-21
5.63E-21
4.78E-21 4.65E-21 9.38E-21 7.53E-21 4.78E-21 1.24E-21
-1.6757E+00 -9.3618E-01 -9.3618E-01 -9.2892E-01 -8.0547E-01 -8.0547E-01
-8.0174E-01 -8.0045E-01 -7.9873E-01 -5.8332E-01 -5.8332E-01 -5.3547E-01
-3.6355E-01 -1.3898E-01 -1.3898E-01 -1.3371E-01 -1.3231E-01 -7.1537E-02
-3.0399E-02 -3.0309E-02 -3.0309E-02 -1.6024E-02
Non-SCF case, kpt 25 ( 0.00000 0.00000 0.40000), residuals and
eigenvalues=
5.38E-21 4.76E-21 8.32E-21 8.38E-21 4.49E-21 2.45E-21 1.73E-21
1.73E-21
3.78E-21 7.67E-21 3.92E-21 6.98E-21 7.38E-21 9.66E-21 9.01E-21
6.70E-21
8.37E-21 5.35E-21 9.02E-21 9.21E-21 4.42E-21 5.87E-21
-1.6762E+00 -9.3151E-01 -9.2803E-01 -9.2803E-01 -8.0579E-01 -8.0311E-01
-8.0244E-01 -8.0244E-01 -7.9848E-01 -6.4270E-01 -5.7911E-01 -5.4463E-01
-3.1171E-01 -1.4901E-01 -1.4901E-01 -7.6128E-02 -7.5949E-02 -4.5172E-02
-4.5172E-02 -3.2840E-02 -2.3526E-02 -2.3526E-02
Non-SCF case, kpt 26 ( 0.25000 0.00000 0.40000), residuals and
eigenvalues=
4.46E-21 7.26E-21 4.07E-21 3.70E-21 3.28E-21 5.61E-21 3.84E-21
5.67E-21
4.48E-21 7.84E-21 7.31E-21 8.96E-21 7.30E-21 9.80E-21 8.95E-21
8.28E-21
7.75E-21 8.18E-21 3.41E-21 5.58E-21 9.46E-21 9.50E-21
-1.6760E+00 -9.3307E-01 -9.3014E-01 -9.2787E-01 -8.0542E-01 -8.0343E-01
-8.0243E-01 -8.0233E-01 -7.9886E-01 -6.2863E-01 -5.8176E-01 -5.4142E-01
-3.2354E-01 -1.5344E-01 -1.3763E-01 -9.8877E-02 -7.8803E-02 -6.3736E-02
-5.9605E-02 -2.8224E-02 -2.0745E-02 -8.6286E-03
Non-SCF case, kpt 27 ( 0.50000 0.00000 0.40000), residuals and
eigenvalues=
6.44E-21 2.26E-21 6.70E-21 4.94E-21 6.70E-21 7.77E-21 2.94E-21
9.55E-21
6.21E-21 6.67E-21 6.70E-21 7.86E-21 8.94E-21 7.13E-21 6.46E-21
6.95E-21
8.26E-21 6.40E-21 7.96E-21 9.99E-21 9.30E-21 9.29E-21
-1.6759E+00 -9.3651E-01 -9.3022E-01 -9.2771E-01 -8.0633E-01 -8.0350E-01
-8.0242E-01 -8.0113E-01 -7.9924E-01 -5.9993E-01 -5.9956E-01 -5.3824E-01
-3.3436E-01 -1.5130E-01 -1.2448E-01 -1.1721E-01 -9.1015E-02 -9.0085E-02
-4.4947E-02 -3.2068E-02 -1.5707E-02 1.4939E-04
Non-SCF case, kpt 28 ( 0.25000 0.25000 0.40000), residuals and
eigenvalues=
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21
3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21
3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
-1.6759E+00 -9.3325E-01 -9.3216E-01 -9.2922E-01 -8.0494E-01 -8.0435E-01
-8.0235E-01 -8.0135E-01 -7.9934E-01 -6.1601E-01 -5.8102E-01 -5.3878E-01
-3.3421E-01 -1.6507E-01 -1.4360E-01 -1.1511E-01 -7.9148E-02 -6.4163E-02
-4.4631E-02 -2.5764E-02 -2.3561E-02 -9.0320E-03
Non-SCF case, kpt 29 ( 0.50000 0.25000 0.40000), residuals and
eigenvalues=
2.88E-21 2.55E-21 7.65E-21 8.38E-21 2.10E-21 7.69E-21 3.98E-21
4.25E-21
8.39E-21 8.91E-21 7.84E-21 2.97E-21 3.05E-21 9.43E-21 6.40E-21
9.90E-21
9.14E-21 6.39E-21 9.65E-21 7.72E-21 8.86E-21 4.79E-21
-1.6758E+00 -9.3635E-01 -9.3256E-01 -9.2913E-01 -8.0586E-01 -8.0431E-01
-8.0211E-01 -8.0006E-01 -7.9981E-01 -5.9195E-01 -5.9168E-01 -5.3622E-01
-3.4611E-01 -1.6933E-01 -1.4694E-01 -1.2509E-01 -7.1147E-02 -6.7483E-02
-4.4158E-02 -3.3454E-02 -2.2792E-02 -2.2141E-02
Non-SCF case, kpt 30 ( 0.50000 0.50000 0.40000), residuals and
eigenvalues=
3.92E-21 5.43E-21 1.28E-21 9.51E-21 5.59E-21 5.57E-21 7.09E-21
8.14E-21
1.56E-21 9.65E-21 8.82E-21 9.51E-21 8.18E-21 7.98E-21 6.06E-21
6.09E-21
3.67E-21 9.06E-21 6.08E-21 8.19E-21 6.36E-21 3.07E-21
-1.6757E+00 -9.3619E-01 -9.3619E-01 -9.2910E-01 -8.0544E-01 -8.0544E-01
-8.0171E-01 -8.0038E-01 -7.9873E-01 -5.8332E-01 -5.8332E-01 -5.3436E-01
-3.6229E-01 -1.4297E-01 -1.4297E-01 -1.3925E-01 -1.3704E-01 -7.1518E-02
-3.3377E-02 -2.3158E-02 -2.3158E-02 -1.6052E-02
Non-SCF case, kpt 31 ( 0.00000 0.00000 0.50000), residuals and
eigenvalues=
4.78E-21 5.39E-21 9.41E-21 6.11E-21 5.53E-21 2.71E-21 3.71E-21
3.71E-21
1.53E-21 9.29E-21 2.78E-21 6.68E-21 7.83E-21 2.29E-21 2.23E-21
5.90E-21
9.56E-21 6.76E-21 7.12E-21 4.44E-21 2.30E-21 4.04E-21
-1.6762E+00 -9.3159E-01 -9.2803E-01 -9.2803E-01 -8.0579E-01 -8.0310E-01
-8.0244E-01 -8.0244E-01 -7.9848E-01 -6.4213E-01 -5.7911E-01 -5.4496E-01
-3.1258E-01 -1.4939E-01 -1.4939E-01 -7.6364E-02 -7.3356E-02 -4.4744E-02
-4.4744E-02 -3.2578E-02 -2.3135E-02 -2.3135E-02
Non-SCF case, kpt 32 ( 0.25000 0.00000 0.50000), residuals and
eigenvalues=
2.28E-21 7.73E-21 7.41E-21 8.31E-21 5.04E-21 6.02E-21 3.82E-21
2.50E-21
2.08E-21 8.95E-21 3.19E-21 1.58E-21 4.80E-21 8.53E-21 2.88E-21
4.93E-21
5.00E-21 7.64E-21 7.72E-21 6.03E-21 7.49E-21 3.03E-21
-1.6760E+00 -9.3309E-01 -9.3018E-01 -9.2787E-01 -8.0543E-01 -8.0343E-01
-8.0244E-01 -8.0233E-01 -7.9886E-01 -6.2816E-01 -5.8174E-01 -5.4158E-01
-3.2403E-01 -1.5443E-01 -1.3785E-01 -9.7881E-02 -7.8879E-02 -6.3825E-02
-6.0713E-02 -2.8494E-02 -1.9931E-02 -7.4475E-03
Non-SCF case, kpt 33 ( 0.50000 0.00000 0.50000), residuals and
eigenvalues=
9.43E-21 7.76E-21 5.21E-21 7.67E-21 3.50E-21 5.21E-21 3.95E-21
2.96E-21
2.59E-21 8.97E-21 4.90E-21 6.02E-21 3.50E-21 8.65E-21 5.67E-21
8.76E-21
7.13E-21 1.49E-21 2.36E-21 4.68E-21 3.44E-21 7.28E-21
-1.6759E+00 -9.3650E-01 -9.3027E-01 -9.2771E-01 -8.0637E-01 -8.0349E-01
-8.0243E-01 -8.0112E-01 -7.9924E-01 -5.9956E-01 -5.9949E-01 -5.3823E-01
-3.3451E-01 -1.5271E-01 -1.2561E-01 -1.1689E-01 -9.1674E-02 -9.0459E-02
-4.2139E-02 -3.3177E-02 -1.4761E-02 -1.4258E-03
Non-SCF case, kpt 34 ( 0.25000 0.25000 0.50000), residuals and
eigenvalues=
4.85E-21 8.63E-21 5.47E-21 8.19E-21 5.40E-21 7.29E-21 2.68E-21
3.15E-21
2.43E-21 8.57E-21 4.90E-21 4.97E-21 3.71E-21 7.57E-21 4.22E-21
4.01E-21
4.41E-21 2.40E-21 4.57E-21 9.41E-21 7.04E-21 6.50E-21
-1.6759E+00 -9.3327E-01 -9.3216E-01 -9.2926E-01 -8.0493E-01 -8.0437E-01
-8.0234E-01 -8.0135E-01 -7.9933E-01 -6.1564E-01 -5.8101E-01 -5.3878E-01
-3.3429E-01 -1.6618E-01 -1.4472E-01 -1.1607E-01 -7.8863E-02 -6.4091E-02
-4.3349E-02 -2.5431E-02 -2.3688E-02 -9.0223E-03
Non-SCF case, kpt 35 ( 0.50000 0.25000 0.50000), residuals and
eigenvalues=
9.47E-21 8.44E-21 5.74E-21 5.16E-21 3.24E-21 6.32E-21 2.70E-21
2.03E-21
2.35E-21 7.02E-21 4.33E-21 2.62E-21 7.75E-21 5.19E-21 3.78E-21
3.07E-21
6.54E-21 7.48E-21 3.82E-21 5.59E-21 5.82E-21 6.03E-21
-1.6758E+00 -9.3634E-01 -9.3256E-01 -9.2919E-01 -8.0588E-01 -8.0431E-01
-8.0210E-01 -8.0006E-01 -7.9980E-01 -5.9194E-01 -5.9143E-01 -5.3603E-01
-3.4587E-01 -1.7087E-01 -1.4840E-01 -1.2624E-01 -7.1965E-02 -6.7451E-02
-4.3948E-02 -3.3252E-02 -2.1478E-02 -2.1061E-02
Non-SCF case, kpt 36 ( 0.50000 0.50000 0.50000), residuals and
eigenvalues=
8.21E-21 8.29E-21 8.69E-21 5.09E-21 3.05E-21 3.07E-21 4.64E-21
4.90E-21
2.48E-21 4.46E-21 4.59E-21 4.26E-21 6.37E-21 2.09E-21 1.93E-21
8.24E-21
9.26E-21 6.48E-21 6.32E-21 6.13E-21 6.69E-21 6.91E-21
-1.6757E+00 -9.3619E-01 -9.3619E-01 -9.2916E-01 -8.0543E-01 -8.0543E-01
-8.0170E-01 -8.0036E-01 -7.9873E-01 -5.8331E-01 -5.8331E-01 -5.3393E-01
-3.6180E-01 -1.4439E-01 -1.4439E-01 -1.4180E-01 -1.3832E-01 -7.1501E-02
-3.4396E-02 -2.0486E-02 -2.0486E-02 -1.6050E-02

Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
0.03481 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 1.412965454E-12
Ionic phase -5.000000000E-01
Total phase -5.000000000E-01
Remapping in [-1,1] -5.000000000E-01

Polarization -7.510387738E-03 (a.u. of charge)/bohr^2
Polarization -4.297050510E-01 C/m^2

Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.25000 0.00000 (in reduced coordinates)
0.00000 0.03481 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 3.748887778E-13
Ionic phase -5.000000000E-01
Total phase -5.000000000E-01
Remapping in [-1,1] -5.000000000E-01

Polarization -7.510387738E-03 (a.u. of charge)/bohr^2
Polarization -4.297050510E-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 0.01079 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 10

Summary of the results
Electronic Berry phase -1.332690588E-01
Ionic phase 3.000994478E-01
Total phase 1.668303890E-01
Remapping in [-1,1] 1.668303890E-01

Polarization 3.234640993E-03 (a.u. of charge)/bohr^2
Polarization 1.850692163E-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: 0.212238368E-13 0.563112016E-14 -0.258392709E-02
Ionic: -0.751038774E-02 -0.751038774E-02 0.581856808E-02
Total: -0.751038774E-02 -0.751038774E-02 0.323464099E-02

Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: 0.121431678E-11 0.322183203E-12 -0.147838775E+00
Ionic: -0.429705051E+00 -0.429705051E+00 0.332907991E+00
Total: -0.429705051E+00 -0.429705051E+00 0.185069216E+00
================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 6.1280E-21; max= 9.9986E-21
0.0000 0.0000 0.0000 1 9.23116E-21 kpt; spin; max resid(k); each
band:
6.04E-21 5.07E-21 8.15E-21 6.49E-21 4.31E-21 3.68E-21 3.68E-21 3.68E-21
1.72E-21 2.44E-21 3.79E-21 4.18E-21 5.92E-21 8.90E-21 1.52E-21 6.09E-21
4.93E-21 9.23E-21 3.62E-21 6.32E-21 5.32E-21 7.95E-21
0.2500 0.0000 0.0000 1 8.93847E-21 kpt; spin; max resid(k); each
band:
7.85E-21 8.94E-21 5.16E-21 6.14E-21 4.85E-21 6.03E-21 3.72E-21 2.65E-21
2.07E-21 2.09E-21 3.11E-21 1.49E-21 5.23E-21 5.12E-21 8.75E-21 8.41E-21
4.62E-21 7.86E-21 3.65E-21 6.06E-21 4.04E-21 8.83E-21
0.5000 0.0000 0.0000 1 9.64557E-21 kpt; spin; max resid(k); each
band:
2.57E-21 7.47E-21 5.07E-21 8.04E-21 3.49E-21 5.04E-21 3.80E-21 2.38E-21
3.13E-21 1.91E-21 8.03E-21 7.13E-21 4.14E-21 5.04E-21 6.36E-21 4.27E-21
2.21E-21 9.65E-21 6.03E-21 5.79E-21 7.11E-21 6.90E-21
0.2500 0.2500 0.0000 1 9.38113E-21 kpt; spin; max resid(k); each
band:
9.38E-21 4.55E-21 9.24E-21 5.32E-21 5.47E-21 7.06E-21 2.70E-21 3.33E-21
3.63E-21 4.01E-21 3.02E-21 2.54E-21 3.19E-21 7.38E-21 4.55E-21 7.63E-21
4.92E-21 3.68E-21 7.74E-21 5.88E-21 7.56E-21 8.46E-21
0.5000 0.2500 0.0000 1 8.07432E-21 kpt; spin; max resid(k); each
band:
2.62E-21 7.84E-21 6.07E-21 5.13E-21 3.18E-21 6.40E-21 2.75E-21 1.77E-21
3.59E-21 4.08E-21 6.27E-21 5.40E-21 3.56E-21 4.02E-21 2.06E-21 6.23E-21
6.68E-21 6.26E-21 5.77E-21 8.07E-21 6.73E-21 7.18E-21
0.5000 0.5000 0.0000 1 9.62485E-21 kpt; spin; max resid(k); each
band:
9.20E-21 7.29E-21 6.84E-21 4.95E-21 3.11E-21 3.12E-21 4.54E-21 3.66E-21
2.12E-21 3.96E-21 3.96E-21 5.44E-21 6.17E-21 3.24E-21 3.11E-21 2.28E-21
3.68E-21 6.41E-21 5.29E-21 5.20E-21 5.49E-21 9.62E-21
0.0000 0.0000 0.1000 1 9.98632E-21 kpt; spin; max resid(k); each
band:
7.98E-21 8.53E-21 6.64E-21 9.53E-21 6.93E-21 4.07E-21 4.96E-21 5.36E-21
3.96E-21 3.67E-21 9.27E-21 8.56E-21 5.92E-21 9.99E-21 5.86E-21 9.54E-21
6.51E-21 6.37E-21 9.84E-21 6.32E-21 8.75E-21 7.33E-21
0.2500 0.0000 0.1000 1 9.20906E-21 kpt; spin; max resid(k); each
band:
6.71E-21 5.27E-21 7.73E-21 7.15E-21 6.37E-21 2.61E-21 4.16E-21 7.93E-21
2.74E-21 9.09E-21 4.60E-21 4.88E-21 8.71E-21 6.64E-21 8.10E-21 6.39E-21
7.16E-21 6.04E-21 8.53E-21 3.61E-21 9.21E-21 5.91E-21
0.5000 0.0000 0.1000 1 9.99017E-21 kpt; spin; max resid(k); each
band:
3.17E-21 5.15E-21 6.58E-21 8.89E-21 2.91E-21 6.84E-21 2.92E-21 7.24E-21
8.01E-21 9.18E-21 9.99E-21 8.16E-21 4.60E-21 9.14E-21 4.47E-21 4.62E-21
7.22E-21 9.58E-21 5.78E-21 6.73E-21 9.72E-21 7.36E-21
0.2500 0.2500 0.1000 1 9.64705E-21 kpt; spin; max resid(k); each
band:
5.65E-21 5.26E-21 7.90E-21 4.52E-21 9.65E-21 8.60E-21 2.66E-21 8.99E-21
6.70E-21 8.64E-21 2.95E-21 4.76E-21 5.74E-21 8.03E-21 5.26E-21 7.10E-21
5.13E-21 9.38E-21 3.92E-21 6.30E-21 6.92E-21 6.63E-21
0.5000 0.2500 0.1000 1 9.60653E-21 kpt; spin; max resid(k); each
band:
2.23E-21 5.20E-21 4.39E-21 9.14E-21 7.85E-21 8.11E-21 2.87E-21 9.51E-21
7.88E-21 9.32E-21 9.09E-21 9.17E-21 2.68E-21 7.94E-21 6.86E-21 8.42E-21
9.61E-21 4.20E-21 5.33E-21 6.78E-21 7.99E-21 7.90E-21
0.5000 0.5000 0.1000 1 9.56533E-21 kpt; spin; max resid(k); each
band:
5.18E-21 5.41E-21 2.68E-21 3.14E-21 2.46E-21 2.42E-21 6.17E-21 2.12E-21
5.33E-21 8.80E-21 7.93E-21 7.43E-21 7.82E-21 9.57E-21 7.91E-21 3.92E-21
7.24E-21 9.28E-21 8.95E-21 8.47E-21 7.33E-21 5.25E-21
0.0000 0.0000 0.2000 1 9.98154E-21 kpt; spin; max resid(k); each
band:
7.92E-21 6.81E-21 5.53E-21 3.23E-21 5.00E-21 5.49E-21 6.28E-21 9.55E-21
4.88E-21 6.57E-21 8.49E-21 5.95E-21 7.91E-21 8.27E-21 9.27E-21 7.93E-21
3.71E-21 6.50E-21 7.50E-21 4.48E-21 9.09E-21 9.98E-21
0.2500 0.0000 0.2000 1 8.76605E-21 kpt; spin; max resid(k); each
band:
8.56E-21 5.87E-21 6.04E-21 3.66E-21 3.61E-21 6.16E-21 3.81E-21 3.30E-21
7.51E-21 8.07E-21 6.95E-21 5.08E-21 8.77E-21 7.87E-21 8.60E-21 6.62E-21
8.20E-21 4.92E-21 6.30E-21 5.69E-21 3.27E-21 6.61E-21
0.5000 0.0000 0.2000 1 9.88086E-21 kpt; spin; max resid(k); each
band:
3.86E-21 5.42E-21 5.06E-21 7.23E-21 3.69E-21 4.15E-21 5.31E-21 9.88E-21
8.57E-21 5.63E-21 5.93E-21 8.64E-21 8.22E-21 9.13E-21 9.67E-21 7.41E-21
6.37E-21 5.60E-21 8.20E-21 7.94E-21 6.14E-21 7.42E-21
0.2500 0.2500 0.2000 1 9.72874E-21 kpt; spin; max resid(k); each
band:
6.94E-21 2.01E-21 9.73E-21 7.37E-21 6.29E-21 8.88E-21 5.82E-21 6.39E-21
5.18E-21 7.99E-21 8.55E-21 3.70E-21 4.57E-21 8.81E-21 7.03E-21 8.37E-21
7.68E-21 8.75E-21 9.34E-21 5.54E-21 5.93E-21 7.54E-21
0.5000 0.2500 0.2000 1 9.81596E-21 kpt; spin; max resid(k); each
band:
5.07E-21 4.86E-21 8.56E-21 7.77E-21 2.60E-21 5.77E-21 3.75E-21 5.67E-21
5.32E-21 8.04E-21 9.26E-21 8.11E-21 8.26E-21 9.82E-21 7.61E-21 9.20E-21
9.30E-21 8.31E-21 9.79E-21 6.02E-21 7.21E-21 6.27E-21
0.5000 0.5000 0.2000 1 8.64758E-21 kpt; spin; max resid(k); each
band:
7.91E-21 8.37E-21 6.62E-21 2.77E-21 3.62E-21 4.84E-21 4.86E-21 4.45E-21
2.21E-21 4.43E-21 2.80E-21 1.68E-21 2.56E-21 6.86E-21 8.13E-21 7.59E-21
8.65E-21 4.64E-21 4.50E-21 6.32E-21 6.32E-21 1.90E-21
0.0000 0.0000 0.3000 1 9.74632E-21 kpt; spin; max resid(k); each
band:
9.11E-21 8.59E-21 8.53E-21 3.57E-21 8.80E-21 6.23E-21 5.74E-21 8.72E-21
5.37E-21 6.55E-21 9.75E-21 7.05E-21 4.47E-21 5.14E-21 5.81E-21 8.35E-21
7.66E-21 8.69E-21 8.82E-21 9.21E-21 8.65E-21 8.33E-21
0.2500 0.0000 0.3000 1 9.74202E-21 kpt; spin; max resid(k); each
band:
4.30E-21 3.74E-21 4.40E-21 2.67E-21 4.69E-21 8.30E-21 4.89E-21 7.68E-21
2.23E-21 6.63E-21 7.39E-21 7.11E-21 6.99E-21 6.09E-21 5.42E-21 6.07E-21
6.84E-21 9.74E-21 3.57E-21 8.15E-21 4.19E-21 9.21E-21
0.5000 0.0000 0.3000 1 9.70836E-21 kpt; spin; max resid(k); each
band:
3.84E-21 6.85E-21 8.72E-21 9.71E-21 2.13E-21 5.12E-21 9.32E-21 4.86E-21
3.75E-21 6.62E-21 8.32E-21 2.64E-21 6.93E-21 6.11E-21 7.52E-21 7.77E-21
7.76E-21 8.40E-21 9.37E-21 6.66E-21 9.08E-21 9.15E-21
0.2500 0.2500 0.3000 1 9.86579E-21 kpt; spin; max resid(k); each
band:
7.42E-21 1.28E-21 2.81E-21 5.09E-21 5.44E-21 9.67E-21 8.05E-21 5.42E-21
6.03E-21 7.25E-21 4.88E-21 4.19E-21 7.74E-21 5.81E-21 7.93E-21 7.15E-21
6.80E-21 6.71E-21 7.84E-21 8.54E-21 9.87E-21 8.10E-21
0.5000 0.2500 0.3000 1 9.99861E-21 kpt; spin; max resid(k); each
band:
7.38E-21 4.33E-21 1.00E-20 7.57E-21 1.68E-21 6.52E-21 6.08E-21 5.92E-21
5.14E-21 8.50E-21 4.30E-21 6.07E-21 9.88E-21 5.33E-21 6.44E-21 3.62E-21
6.61E-21 4.12E-21 7.37E-21 8.94E-21 9.54E-21 9.77E-21
0.5000 0.5000 0.3000 1 9.69804E-21 kpt; spin; max resid(k); each
band:
9.70E-21 7.98E-21 9.69E-21 7.51E-21 5.90E-21 3.71E-21 7.25E-21 9.25E-21
1.72E-21 5.03E-21 6.21E-21 2.70E-21 5.97E-21 7.74E-21 9.14E-21 5.63E-21
4.78E-21 4.65E-21 9.38E-21 7.53E-21 4.78E-21 1.24E-21
0.0000 0.0000 0.4000 1 9.65587E-21 kpt; spin; max resid(k); each
band:
5.38E-21 4.76E-21 8.32E-21 8.38E-21 4.49E-21 2.45E-21 1.73E-21 1.73E-21
3.78E-21 7.67E-21 3.92E-21 6.98E-21 7.38E-21 9.66E-21 9.01E-21 6.70E-21
8.37E-21 5.35E-21 9.02E-21 9.21E-21 4.42E-21 5.87E-21
0.2500 0.0000 0.4000 1 9.80030E-21 kpt; spin; max resid(k); each
band:
4.46E-21 7.26E-21 4.07E-21 3.70E-21 3.28E-21 5.61E-21 3.84E-21 5.67E-21
4.48E-21 7.84E-21 7.31E-21 8.96E-21 7.30E-21 9.80E-21 8.95E-21 8.28E-21
7.75E-21 8.18E-21 3.41E-21 5.58E-21 9.46E-21 9.50E-21
0.5000 0.0000 0.4000 1 9.98718E-21 kpt; spin; max resid(k); each
band:
6.44E-21 2.26E-21 6.70E-21 4.94E-21 6.70E-21 7.77E-21 2.94E-21 9.55E-21
6.21E-21 6.67E-21 6.70E-21 7.86E-21 8.94E-21 7.13E-21 6.46E-21 6.95E-21
8.26E-21 6.40E-21 7.96E-21 9.99E-21 9.30E-21 9.29E-21
0.2500 0.2500 0.4000 1 9.62607E-21 kpt; spin; max resid(k); each
band:
7.91E-21 6.80E-21 4.03E-21 9.05E-21 3.07E-21 8.38E-21 3.73E-21 3.60E-21
5.12E-21 7.90E-21 3.36E-21 9.26E-21 9.30E-21 7.38E-21 6.25E-21 3.27E-21
7.44E-21 8.52E-21 3.42E-21 9.63E-21 4.58E-21 8.30E-21
0.5000 0.2500 0.4000 1 9.90131E-21 kpt; spin; max resid(k); each
band:
2.88E-21 2.55E-21 7.65E-21 8.38E-21 2.10E-21 7.69E-21 3.98E-21 4.25E-21
8.39E-21 8.91E-21 7.84E-21 2.97E-21 3.05E-21 9.43E-21 6.40E-21 9.90E-21
9.14E-21 6.39E-21 9.65E-21 7.72E-21 8.86E-21 4.79E-21
0.5000 0.5000 0.4000 1 9.64966E-21 kpt; spin; max resid(k); each
band:
3.92E-21 5.43E-21 1.28E-21 9.51E-21 5.59E-21 5.57E-21 7.09E-21 8.14E-21
1.56E-21 9.65E-21 8.82E-21 9.51E-21 8.18E-21 7.98E-21 6.06E-21 6.09E-21
3.67E-21 9.06E-21 6.08E-21 8.19E-21 6.36E-21 3.07E-21
0.0000 0.0000 0.5000 1 9.56071E-21 kpt; spin; max resid(k); each
band:
4.78E-21 5.39E-21 9.41E-21 6.11E-21 5.53E-21 2.71E-21 3.71E-21 3.71E-21
1.53E-21 9.29E-21 2.78E-21 6.68E-21 7.83E-21 2.29E-21 2.23E-21 5.90E-21
9.56E-21 6.76E-21 7.12E-21 4.44E-21 2.30E-21 4.04E-21
0.2500 0.0000 0.5000 1 8.95485E-21 kpt; spin; max resid(k); each
band:
2.28E-21 7.73E-21 7.41E-21 8.31E-21 5.04E-21 6.02E-21 3.82E-21 2.50E-21
2.08E-21 8.95E-21 3.19E-21 1.58E-21 4.80E-21 8.53E-21 2.88E-21 4.93E-21
5.00E-21 7.64E-21 7.72E-21 6.03E-21 7.49E-21 3.03E-21
0.5000 0.0000 0.5000 1 9.43026E-21 kpt; spin; max resid(k); each
band:
9.43E-21 7.76E-21 5.21E-21 7.67E-21 3.50E-21 5.21E-21 3.95E-21 2.96E-21
2.59E-21 8.97E-21 4.90E-21 6.02E-21 3.50E-21 8.65E-21 5.67E-21 8.76E-21
7.13E-21 1.49E-21 2.36E-21 4.68E-21 3.44E-21 7.28E-21
0.2500 0.2500 0.5000 1 9.40878E-21 kpt; spin; max resid(k); each
band:
4.85E-21 8.63E-21 5.47E-21 8.19E-21 5.40E-21 7.29E-21 2.68E-21 3.15E-21
2.43E-21 8.57E-21 4.90E-21 4.97E-21 3.71E-21 7.57E-21 4.22E-21 4.01E-21
4.41E-21 2.40E-21 4.57E-21 9.41E-21 7.04E-21 6.50E-21
0.5000 0.2500 0.5000 1 9.47138E-21 kpt; spin; max resid(k); each
band:
9.47E-21 8.44E-21 5.74E-21 5.16E-21 3.24E-21 6.32E-21 2.70E-21 2.03E-21
2.35E-21 7.02E-21 4.33E-21 2.62E-21 7.75E-21 5.19E-21 3.78E-21 3.07E-21
6.54E-21 7.48E-21 3.82E-21 5.59E-21 5.82E-21 6.03E-21
0.5000 0.5000 0.5000 1 9.25861E-21 kpt; spin; max resid(k); each
band:
8.21E-21 8.29E-21 8.69E-21 5.09E-21 3.05E-21 3.07E-21 4.64E-21 4.90E-21
2.48E-21 4.46E-21 4.59E-21 4.26E-21 6.37E-21 2.09E-21 1.93E-21 8.24E-21
9.26E-21 6.48E-21 6.32E-21 6.13E-21 6.69E-21 6.91E-21
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.040521795100
0.500000000000 0.500000000000 0.530559120758
0.500000000000 0.500000000000 0.133823898372
0.000000000000 0.500000000000 0.689069387980
0.500000000000 0.000000000000 0.689069387980

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.19878010531831
2 1.90018408091394 1.90018408091394 2.60266352072630
3 1.90018408091394 1.90018408091394 0.65647458476943
4 0.00000000000000 1.90018408091394 3.38023735560930
5 1.90018408091394 0.00000000000000 3.38023735560930
length scales= 7.181655000000 7.181655000000 9.270072000000 bohr
= 3.800368161828 3.800368161828 4.905510844875 angstroms
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.67617 -0.93073 -0.92802 -0.92802 -0.80583 -0.80324 -0.80246
-0.80246
-0.79848 -0.64791 -0.57906 -0.54177 -0.30250 -0.14530 -0.14530
-0.10438
-0.07400 -0.04931 -0.04931 -0.02738 -0.02738 -0.01953
kpt# 2, nband= 22, wtk= 0.02500, kpt= 0.2500 0.0000 0.0000 (reduced
coord)
-1.67604 -0.93294 -0.92966 -0.92788 -0.80534 -0.80339 -0.80242
-0.80239
-0.79885 -0.63303 -0.58197 -0.54005 -0.31868 -0.14290 -0.13561
-0.10820
-0.07868 -0.06184 -0.05491 -0.02947 -0.02175 -0.01672
kpt# 3, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-1.67591 -0.93659 -0.92968 -0.92774 -0.80595 -0.80354 -0.80239
-0.80117
-0.79921 -0.60400 -0.59964 -0.53834 -0.33292 -0.13703 -0.12014
-0.10778
-0.08686 -0.08379 -0.07449 -0.02557 -0.02040 0.01268
kpt# 4, nband= 22, wtk= 0.02500, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-1.67591 -0.93313 -0.93216 -0.92877 -0.80498 -0.80416 -0.80246
-0.80135
-0.79939 -0.61947 -0.58109 -0.53889 -0.33344 -0.15085 -0.13052
-0.10729
-0.08918 -0.06675 -0.05894 -0.02723 -0.01796 -0.00766
kpt# 5, nband= 22, wtk= 0.02500, kpt= 0.5000 0.2500 0.0000 (reduced
coord)
-1.67578 -0.93637 -0.93248 -0.92862 -0.80573 -0.80435 -0.80221
-0.80006
-0.79993 -0.59406 -0.59202 -0.53790 -0.34831 -0.15105 -0.13057
-0.11374
-0.07657 -0.07011 -0.04454 -0.04396 -0.02857 -0.01838
kpt# 6, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-1.67566 -0.93616 -0.93616 -0.92847 -0.80554 -0.80554 -0.80182
-0.80063
-0.79874 -0.58334 -0.58334 -0.53832 -0.36669 -0.12551 -0.12551
-0.12536
-0.11183 -0.07160 -0.05166 -0.05166 -0.02039 -0.01597
kpt# 7, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.1000 (reduced
coord)
-1.67617 -0.93082 -0.92802 -0.92802 -0.80582 -0.80323 -0.80245
-0.80245
-0.79848 -0.64738 -0.57906 -0.54205 -0.30357 -0.14570 -0.14570
-0.10138
-0.07421 -0.04887 -0.04887 -0.02698 -0.02698 -0.02157
kpt# 8, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.1000 (reduced
coord)
-1.67604 -0.93295 -0.92971 -0.92788 -0.80535 -0.80339 -0.80242
-0.80238
-0.79885 -0.63258 -0.58195 -0.54018 -0.31922 -0.14417 -0.13582
-0.10711
-0.07867 -0.06216 -0.05508 -0.02844 -0.02115 -0.01769
kpt# 9, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.1000 (reduced
coord)
-1.67591 -0.93658 -0.92974 -0.92774 -0.80599 -0.80354 -0.80239
-0.80117
-0.79921 -0.60358 -0.59963 -0.53832 -0.33307 -0.13862 -0.11983
-0.11061
-0.08718 -0.08466 -0.07046 -0.02441 -0.02171 0.01146
kpt# 10, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.1000 (reduced
coord)
-1.67591 -0.93314 -0.93216 -0.92882 -0.80498 -0.80418 -0.80245
-0.80135
-0.79939 -0.61911 -0.58108 -0.53887 -0.33352 -0.15285 -0.13220
-0.10780
-0.08755 -0.06599 -0.05753 -0.02717 -0.01887 -0.00801
kpt# 11, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.1000 (reduced
coord)
-1.67578 -0.93637 -0.93249 -0.92868 -0.80575 -0.80434 -0.80220
-0.80006
-0.79992 -0.59381 -0.59201 -0.53773 -0.34809 -0.15346 -0.13260
-0.11501
-0.07447 -0.06942 -0.04422 -0.04300 -0.02908 -0.01933
kpt# 12, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.1000 (reduced
coord)
-1.67566 -0.93617 -0.93617 -0.92853 -0.80553 -0.80553 -0.80181
-0.80061
-0.79874 -0.58334 -0.58334 -0.53791 -0.36625 -0.12788 -0.12788
-0.12655
-0.11509 -0.07160 -0.04816 -0.04816 -0.02208 -0.01599
kpt# 13, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.2000 (reduced
coord)
-1.67617 -0.93103 -0.92802 -0.92802 -0.80581 -0.80319 -0.80245
-0.80245
-0.79848 -0.64597 -0.57907 -0.54280 -0.30624 -0.14675 -0.14675
-0.09343
-0.07479 -0.04771 -0.04771 -0.02643 -0.02590 -0.02590
kpt# 14, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.2000 (reduced
coord)
-1.67604 -0.93298 -0.92985 -0.92788 -0.80537 -0.80340 -0.80243
-0.80237
-0.79885 -0.63138 -0.58189 -0.54053 -0.32060 -0.14726 -0.13638
-0.10446
-0.07864 -0.06284 -0.05576 -0.02588 -0.02349 -0.01575
kpt# 15, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.2000 (reduced
coord)
-1.67591 -0.93655 -0.92989 -0.92773 -0.80610 -0.80353 -0.80240
-0.80115
-0.79922 -0.60246 -0.59961 -0.53829 -0.33347 -0.14268 -0.11902
-0.11616
-0.08804 -0.08678 -0.06164 -0.02508 -0.02154 0.00817
kpt# 16, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.2000 (reduced
coord)
-1.67591 -0.93317 -0.93216 -0.92895 -0.80497 -0.80424 -0.80242
-0.80135
-0.79937 -0.61816 -0.58106 -0.53884 -0.33373 -0.15734 -0.13618
-0.10974
-0.08381 -0.06494 -0.05339 -0.02692 -0.02100 -0.00858
kpt# 17, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.2000 (reduced
coord)
-1.67578 -0.93636 -0.93251 -0.92882 -0.80578 -0.80433 -0.80217
-0.80006
-0.79988 -0.59314 -0.59199 -0.53727 -0.34749 -0.15907 -0.13750
-0.11821
-0.07082 -0.06830 -0.04474 -0.03909 -0.02905 -0.02140
kpt# 18, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.2000 (reduced
coord)
-1.67566 -0.93617 -0.93617 -0.92871 -0.80550 -0.80550 -0.80178
-0.80054
-0.79873 -0.58333 -0.58333 -0.53682 -0.36506 -0.13332 -0.13332
-0.12970
-0.12314 -0.07158 -0.03975 -0.03975 -0.02612 -0.01601
kpt# 19, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.3000 (reduced
coord)
-1.67616 -0.93130 -0.92803 -0.92803 -0.80580 -0.80315 -0.80245
-0.80245
-0.79848 -0.64419 -0.57909 -0.54378 -0.30935 -0.14801 -0.14801
-0.08355
-0.07553 -0.04630 -0.04630 -0.03111 -0.02458 -0.02458
kpt# 20, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.3000 (reduced
coord)
-1.67604 -0.93303 -0.93001 -0.92787 -0.80540 -0.80342 -0.80243
-0.80235
-0.79886 -0.62987 -0.58182 -0.54101 -0.32225 -0.15077 -0.13707
-0.10139
-0.07867 -0.06342 -0.05739 -0.02676 -0.02296 -0.01180
kpt# 21, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.3000 (reduced
coord)
-1.67591 -0.93653 -0.93007 -0.92772 -0.80623 -0.80351 -0.80241
-0.80114
-0.79923 -0.60107 -0.59959 -0.53826 -0.33396 -0.14752 -0.12119
-0.11803
-0.08920 -0.08914 -0.05223 -0.02905 -0.01824 0.00391
kpt# 22, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.3000 (reduced
coord)
-1.67591 -0.93322 -0.93216 -0.92910 -0.80495 -0.80430 -0.80238
-0.80135
-0.79935 -0.61698 -0.58104 -0.53880 -0.33399 -0.16191 -0.14048
-0.11263
-0.08058 -0.06440 -0.04832 -0.02642 -0.02281 -0.00893
kpt# 23, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.3000 (reduced
coord)
-1.67578 -0.93635 -0.93253 -0.92899 -0.80583 -0.80432 -0.80214
-0.80006
-0.79985 -0.59233 -0.59197 -0.53670 -0.34673 -0.16504 -0.14293
-0.12204
-0.06983 -0.06768 -0.04465 -0.03513 -0.02652 -0.02271
kpt# 24, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.3000 (reduced
coord)
-1.67565 -0.93618 -0.93618 -0.92892 -0.80547 -0.80547 -0.80174
-0.80045
-0.79873 -0.58332 -0.58332 -0.53547 -0.36355 -0.13898 -0.13898
-0.13371
-0.13231 -0.07154 -0.03040 -0.03031 -0.03031 -0.01602
kpt# 25, nband= 22, wtk= 0.01250, kpt= 0.0000 0.0000 0.4000 (reduced
coord)
-1.67616 -0.93151 -0.92803 -0.92803 -0.80579 -0.80311 -0.80244
-0.80244
-0.79848 -0.64270 -0.57911 -0.54463 -0.31171 -0.14901 -0.14901
-0.07613
-0.07595 -0.04517 -0.04517 -0.03284 -0.02353 -0.02353
kpt# 26, nband= 22, wtk= 0.05000, kpt= 0.2500 0.0000 0.4000 (reduced
coord)
-1.67603 -0.93307 -0.93014 -0.92787 -0.80542 -0.80343 -0.80243
-0.80233
-0.79886 -0.62863 -0.58176 -0.54142 -0.32354 -0.15344 -0.13763
-0.09888
-0.07880 -0.06374 -0.05961 -0.02822 -0.02074 -0.00863
kpt# 27, nband= 22, wtk= 0.02500, kpt= 0.5000 0.0000 0.4000 (reduced
coord)
-1.67591 -0.93651 -0.93022 -0.92771 -0.80633 -0.80350 -0.80242
-0.80113
-0.79924 -0.59993 -0.59956 -0.53824 -0.33436 -0.15130 -0.12448
-0.11721
-0.09101 -0.09008 -0.04495 -0.03207 -0.01571 0.00015
kpt# 28, nband= 22, wtk= 0.05000, kpt= 0.2500 0.2500 0.4000 (reduced
coord)
-1.67591 -0.93325 -0.93216 -0.92922 -0.80494 -0.80435 -0.80235
-0.80135
-0.79934 -0.61601 -0.58102 -0.53878 -0.33421 -0.16507 -0.14360
-0.11511
-0.07915 -0.06416 -0.04463 -0.02576 -0.02356 -0.00903
kpt# 29, nband= 22, wtk= 0.05000, kpt= 0.5000 0.2500 0.4000 (reduced
coord)
-1.67578 -0.93635 -0.93256 -0.92913 -0.80586 -0.80431 -0.80211
-0.80006
-0.79981 -0.59195 -0.59168 -0.53622 -0.34611 -0.16933 -0.14694
-0.12509
-0.07115 -0.06748 -0.04416 -0.03345 -0.02279 -0.02214
kpt# 30, nband= 22, wtk= 0.01250, kpt= 0.5000 0.5000 0.4000 (reduced
coord)
-1.67565 -0.93619 -0.93619 -0.92910 -0.80544 -0.80544 -0.80171
-0.80038
-0.79873 -0.58332 -0.58332 -0.53436 -0.36229 -0.14297 -0.14297
-0.13925
-0.13704 -0.07152 -0.03338 -0.02316 -0.02316 -0.01605
kpt# 31, nband= 22, wtk= 0.00625, kpt= 0.0000 0.0000 0.5000 (reduced
coord)
-1.67616 -0.93159 -0.92803 -0.92803 -0.80579 -0.80310 -0.80244
-0.80244
-0.79848 -0.64213 -0.57911 -0.54496 -0.31258 -0.14939 -0.14939
-0.07636
-0.07336 -0.04474 -0.04474 -0.03258 -0.02314 -0.02314
kpt# 32, nband= 22, wtk= 0.02500, kpt= 0.2500 0.0000 0.5000 (reduced
coord)
-1.67603 -0.93309 -0.93018 -0.92787 -0.80543 -0.80343 -0.80244
-0.80233
-0.79886 -0.62816 -0.58174 -0.54158 -0.32403 -0.15443 -0.13785
-0.09788
-0.07888 -0.06383 -0.06071 -0.02849 -0.01993 -0.00745
kpt# 33, nband= 22, wtk= 0.01250, kpt= 0.5000 0.0000 0.5000 (reduced
coord)
-1.67590 -0.93650 -0.93027 -0.92771 -0.80637 -0.80349 -0.80243
-0.80112
-0.79924 -0.59956 -0.59949 -0.53823 -0.33451 -0.15271 -0.12561
-0.11689
-0.09167 -0.09046 -0.04214 -0.03318 -0.01476 -0.00143
kpt# 34, nband= 22, wtk= 0.02500, kpt= 0.2500 0.2500 0.5000 (reduced
coord)
-1.67591 -0.93327 -0.93216 -0.92926 -0.80493 -0.80437 -0.80234
-0.80135
-0.79933 -0.61564 -0.58101 -0.53878 -0.33429 -0.16618 -0.14472
-0.11607
-0.07886 -0.06409 -0.04335 -0.02543 -0.02369 -0.00902
kpt# 35, nband= 22, wtk= 0.02500, kpt= 0.5000 0.2500 0.5000 (reduced
coord)
-1.67578 -0.93634 -0.93256 -0.92919 -0.80588 -0.80431 -0.80210
-0.80006
-0.79980 -0.59194 -0.59143 -0.53603 -0.34587 -0.17087 -0.14840
-0.12624
-0.07196 -0.06745 -0.04395 -0.03325 -0.02148 -0.02106
kpt# 36, nband= 22, wtk= 0.00625, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-1.67565 -0.93619 -0.93619 -0.92916 -0.80543 -0.80543 -0.80170
-0.80036
-0.79873 -0.58331 -0.58331 -0.53393 -0.36180 -0.14439 -0.14439
-0.14180
-0.13832 -0.07150 -0.03440 -0.02049 -0.02049 -0.01605

,Min el dens= 9.7984E-05 el/bohr^3 at reduced coord. 0.0000 0.0000 0.9600
, next min= 2.6378E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.4400
,Max el dens= 1.0622E+00 el/bohr^3 at reduced coord. 0.5000 0.5000 0.6000
, next max= 1.0494E+00 el/bohr^3 at reduced coord. 0.5000 0.5250 0.6000

== END DATASET(S)
==============================================================
================================================================================

-outvars: echo values of variables after computation --------
acell 7.1816550000E+00 7.1816550000E+00 9.2700720000E+00 Bohr
amu 2.08980370E+02 4.49559100E+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 -1.6501580868E+02
fcart1 -0.0000000000E-01 -0.0000000000E-01 -9.0100582746E-06
-0.0000000000E-01 -0.0000000000E-01 -3.3524921859E-05
-0.0000000000E-01 -0.0000000000E-01 1.0495076278E-04
-0.0000000000E-01 -0.0000000000E-01 -3.1207891322E-05
-0.0000000000E-01 -0.0000000000E-01 -3.1207891322E-05
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 2.87266200E+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 50
nkpt1 18
nkpt2 36
nkpt3 84
nkpt4 36
nstep 100
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 5.9426952871E-05 5.9426952871E-05 6.1019832376E-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 -1.9878010532E-01
1.9001840809E+00 1.9001840809E+00 2.6026635207E+00
1.9001840809E+00 1.9001840809E+00 6.5647458477E-01
0.0000000000E-01 1.9001840809E+00 3.3802373556E+00
1.9001840809E+00 0.0000000000E-01 3.3802373556E+00
xcart 0.0000000000E-01 0.0000000000E-01 -3.7563995815E-01
3.5908275000E+00 3.5908275000E+00 4.9183212497E+00
3.5908275000E+00 3.5908275000E+00 1.2405571732E+00
0.0000000000E-01 3.5908275000E+00 6.3877228396E+00
3.5908275000E+00 0.0000000000E-01 6.3877228396E+00
xred 0.0000000000E-01 0.0000000000E-01 -4.0521795100E-02
5.0000000000E-01 5.0000000000E-01 5.3055912076E-01
5.0000000000E-01 5.0000000000E-01 1.3382389837E-01
0.0000000000E-01 5.0000000000E-01 6.8906938798E-01
5.0000000000E-01 0.0000000000E-01 6.8906938798E-01
znucl 83.00000 21.00000 8.00000

================================================================================

- Total cpu time (s,m,h): 4500.3 75.01 1.250
- Total wall clock time (s,m,h): 4500.3 75.01 1.250

- 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) 1923.375 42.7 1923.523 42.7 158724
- nonlop(apply) 1004.482 22.3 1004.382 22.3 158724
- projbd 441.318 9.8 441.465 9.8 230064
- nonlop(forces) 180.263 4.0 180.242 4.0 21384
- fourwf(den) 146.001 3.2 146.090 3.2 21384
- vtowfk(ssdiag) 118.339 2.6 118.319 2.6 -1
- getghc-other 29.518 0.7 29.280 0.7 -1
- 59 others 82.825 1.8 82.729 1.8

- subtotal 3926.122 87.2 3926.030 87.2

================================================================================

Calculation completed.
.Delivered 17 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4500.3 wall= 4500.3
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 15
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 100
diemac 4.0
tolwfr 1.0d-20
prtvol 3

acell 7.181655 7.181655 9.270072
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ntypat 3
znucl 83 21 8
natom 5
typat 1 2 3 3 3
xred 0.00000000000000D+00 0.00000000000000D+00 -0.40521795100295D-01
0.50000000000000D+00 0.50000000000000D+00 0.53055912075810D+00
0.50000000000000D+00 0.50000000000000D+00 0.13382389837243D+00
0.00000000000000D+00 0.50000000000000D+00 0.68906938798039D+00
0.50000000000000D+00 0.00000000000000D+00 0.68906938798039D+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