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Re: [abinit-forum] Elastic properties: Unknown warnings

From: Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Elastic properties: Unknown warnings
Date: Fri, 20 Nov 2009 16:22:37 +0100
Organization: Scienomics

Title: Signature text

Dear Xavier,

thank you for you answer which solved partly my problem. I simply increased the k-point grid. However, now I get an other error message and ABINIT stops. This is related to the shiftk I use.

In the input file attached here you see that I have a shiftk of 0.0 0.0 0.0, and the right kptopt but still ABINIT stops with message :

symkchk : ERROR -
   k-point set must have full space-group symmetry
   there is no match for kpt   2 transformed by symmetry   5
   Action : change kptopt to 2 or 3 and/or change or use shiftk
            shiftk = 0 0 0 is always a safe choice.

Any help on this problem is very much appreciated as well as what should be the right shiftk for rhombohedral systems.

Best regards,

Xenophon

PS. I am attaching also the output file.

Xavier Gonze wrote:

7217EB2B-341D-4782-A9AF-FF1D3CA0AD4B@uclouvain.be" type="cite">Seems that you did not ask ABINIT to compute all perturbations
(and to decide by itself which ones were not needed owing to symmetry).
At least you should mention

rfdir 1 1 1

But rfatpol might have to be changed. Difficult to say more without input file...
X.

On 14 Nov 2009, at 01:45, Xenophon Krokidis wrote:

Dear All,

in a calculation of elastic properties I got the following warnings :

WARNING : still subject to testing - especially symmetries.

WARNING : Localization tensor in reciprocal space incomplete,
transformation to cartesian coordinates may be wrong.

chkph3 : WARNING -
The dynamical matrix was incomplete : phonon frequencies may be wrong ...

Does anyone know what is going wrong ?

Regards,

Xenophon

<Xenophon_Krokidis.vcf>

# corundum
#AlAs in hypothetical wurzite (hexagonal) structure
#Response function calculation for:
# * rigid-atom elastic tensor
# * rigid-atom piezoelectric tensor
# * interatomic force constants at gamma
# * Born effective charges

ndtset 3

# Set 1 : Initial self-consistent run

iscf1 5
kptopt1 1
tolvrs1 1.0d-18 #need excellent convergence of GS quantities for RF runs

# Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and
# Born effective charges in dataset 3

getwfk2 -1
iscf2 -3 #this option is needed for ddk
kptopt2 2 #use time-reversal symmetry only for k points
nqpt2 1 #one wave vector will be specified
qpt2 0 0 0 #need to specify gamma point
rfelfd2 2 #set for ddk wf's only
rfdir2 1 1 1 #full set of directions needed
tolwfr2 1.0d-20 #only wf convergence can be monitored here

# Set 3 : response-function calculations for all needed perturbations

getddk3 -1
getwfk3 -2
iscf3 5
kptopt3 2 #use time-reversal symmetry only for k points
nqpt3 1
qpt3 0 0 0
rfphon3 1 #do atomic displacement perturbation
rfatpol3 1 10 #do for all atoms
rfstrs3 3 #do strain perturbation
rfdir3 1 1 1 #the full set of directions is needed
tolvrs3 1.0d-10 #need reasonable convergence of 1st-order quantities

acell 9.7972879482E+00 9.7972879482E+00 9.7972879482E+00 Bohr
angdeg 55.28 55.28 55.28
chkprim 0
ecut 1450 eV
kptopt 1
ngkpt 6 6 5
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 100
ixc 11
nband 24
nsppol 1
natom 10
#nsym 1
#symrel 1 0 0 0 1 0 0 0 1
ntypat 2
occopt 1
ecutsm 0.5
typat 1 2 2 2 1 1 2 2 2 1
xred 3.5239159398E-01 3.5239159398E-01 3.5239159398E-01
5.5623572034E-01 9.4376427966E-01 2.5000000000E-01
2.5000000000E-01 5.5623572034E-01 9.4376427966E-01
9.4376427966E-01 2.5000000000E-01 5.5623572034E-01
1.4760840602E-01 1.4760840602E-01 1.4760840602E-01
6.4760840602E-01 6.4760840602E-01 6.4760840602E-01
4.4376427966E-01 5.6235720339E-02 7.5000000000E-01
7.5000000000E-01 4.4376427966E-01 5.6235720339E-02
5.6235720339E-02 7.5000000000E-01 4.4376427966E-01
8.5239159398E-01 8.5239159398E-01 8.5239159398E-01
znucl 13.00000 8.00000

.Version 5.8.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel10.0 computer)

.Copyright (C) 1998-2009 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Fri 20 Nov 2009.

- input file -> corundum.in
- output file -> corundum.out
- root for input files -> corundum_in
- root for output files -> corundum_out

DATASET 1 : space group R-3 c (#167); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 xclevel =
2
lmnmax = 3 lnmax = 3 mband = 24 mffmem =
1
P mgfft = 72 mkmem = 7 mpssoang= 3 mpw =
11030
mqgrid = 3001 natom = 10 nfft = 373248 nkpt =
55
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 126.933 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 222.164 Mbytes ; DEN or POT disk file : 2.850 Mbytes.
================================================================================

DATASET 2 : space group R-3 c (#167); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
3
lnmax = 3 mband = 24 mffmem = 1 mgfft =
72
P mkmem = 12 mkqmem = 12 mk1mem = 12 mpssoang=
3
mpw = 11030 mqgrid = 3001 natom = 10 nfft =
373248
nkpt = 92 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 225.624 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 371.618 Mbytes ; DEN or POT disk file : 2.850 Mbytes.
================================================================================

DATASET 3 : space group R-3 c (#167); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 5 xclevel = 2 lmnmax =
3
lnmax = 3 mband = 24 mffmem = 1 mgfft =
72
P mkmem = 12 mkqmem = 12 mk1mem = 12 mpssoang=
3
mpw = 11030 mqgrid = 3001 natom = 10 nfft =
373248
nkpt = 92 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 254.101 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 371.618 Mbytes ; DEN or POT disk file : 2.850 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 9.7972879482E+00 9.7972879482E+00 9.7972879482E+00 Bohr
amu 2.69815390E+01 1.59994000E+01
ecut 5.32865218E+01 Hartree
ecutsm 5.00000000E-01 Hartree
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 5
iscf2 -3
iscf3 5
istwfk1 2 0 0 3 0 0 0 0 0 0
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 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk2 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 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 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk3 1 0 0 1 0 0 0 0 0 0
0 0 0 0 0 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 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
ixc 11
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
1.66666667E-01 0.00000000E+00 2.00000000E-01
3.33333333E-01 0.00000000E+00 2.00000000E-01
5.00000000E-01 0.00000000E+00 2.00000000E-01
-3.33333333E-01 0.00000000E+00 2.00000000E-01
-1.66666667E-01 0.00000000E+00 2.00000000E-01
1.66666667E-01 1.66666667E-01 2.00000000E-01
3.33333333E-01 1.66666667E-01 2.00000000E-01
5.00000000E-01 1.66666667E-01 2.00000000E-01
-3.33333333E-01 1.66666667E-01 2.00000000E-01
-1.66666667E-01 1.66666667E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
5.00000000E-01 3.33333333E-01 2.00000000E-01
-3.33333333E-01 3.33333333E-01 2.00000000E-01
-1.66666667E-01 3.33333333E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
-3.33333333E-01 5.00000000E-01 2.00000000E-01
-1.66666667E-01 5.00000000E-01 2.00000000E-01
-3.33333333E-01 -3.33333333E-01 2.00000000E-01
-1.66666667E-01 -3.33333333E-01 2.00000000E-01
-1.66666667E-01 -1.66666667E-01 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
1.66666667E-01 0.00000000E+00 4.00000000E-01
3.33333333E-01 0.00000000E+00 4.00000000E-01
5.00000000E-01 0.00000000E+00 4.00000000E-01
-3.33333333E-01 0.00000000E+00 4.00000000E-01
-1.66666667E-01 0.00000000E+00 4.00000000E-01
1.66666667E-01 1.66666667E-01 4.00000000E-01
3.33333333E-01 1.66666667E-01 4.00000000E-01
5.00000000E-01 1.66666667E-01 4.00000000E-01
-3.33333333E-01 1.66666667E-01 4.00000000E-01
-1.66666667E-01 1.66666667E-01 4.00000000E-01
3.33333333E-01 3.33333333E-01 4.00000000E-01
5.00000000E-01 3.33333333E-01 4.00000000E-01
-3.33333333E-01 3.33333333E-01 4.00000000E-01
-1.66666667E-01 3.33333333E-01 4.00000000E-01
5.00000000E-01 5.00000000E-01 4.00000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
1.66666667E-01 0.00000000E+00 2.00000000E-01
3.33333333E-01 0.00000000E+00 2.00000000E-01
5.00000000E-01 0.00000000E+00 2.00000000E-01
-3.33333333E-01 0.00000000E+00 2.00000000E-01
-1.66666667E-01 0.00000000E+00 2.00000000E-01
0.00000000E+00 1.66666667E-01 2.00000000E-01
1.66666667E-01 1.66666667E-01 2.00000000E-01
3.33333333E-01 1.66666667E-01 2.00000000E-01
5.00000000E-01 1.66666667E-01 2.00000000E-01
-3.33333333E-01 1.66666667E-01 2.00000000E-01
-1.66666667E-01 1.66666667E-01 2.00000000E-01
0.00000000E+00 3.33333333E-01 2.00000000E-01
1.66666667E-01 3.33333333E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
5.00000000E-01 3.33333333E-01 2.00000000E-01
-3.33333333E-01 3.33333333E-01 2.00000000E-01
-1.66666667E-01 3.33333333E-01 2.00000000E-01
0.00000000E+00 5.00000000E-01 2.00000000E-01
1.66666667E-01 5.00000000E-01 2.00000000E-01
3.33333333E-01 5.00000000E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
-3.33333333E-01 5.00000000E-01 2.00000000E-01
-1.66666667E-01 5.00000000E-01 2.00000000E-01
0.00000000E+00 -3.33333333E-01 2.00000000E-01
1.66666667E-01 -3.33333333E-01 2.00000000E-01
3.33333333E-01 -3.33333333E-01 2.00000000E-01
5.00000000E-01 -3.33333333E-01 2.00000000E-01
-3.33333333E-01 -3.33333333E-01 2.00000000E-01
-1.66666667E-01 -3.33333333E-01 2.00000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.66666667E-01 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
5.00000000E-01 1.66666667E-01 0.00000000E+00
-3.33333333E-01 1.66666667E-01 0.00000000E+00
-1.66666667E-01 1.66666667E-01 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
1.66666667E-01 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
5.00000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.66666667E-01 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
1.66666667E-01 0.00000000E+00 2.00000000E-01
3.33333333E-01 0.00000000E+00 2.00000000E-01
5.00000000E-01 0.00000000E+00 2.00000000E-01
-3.33333333E-01 0.00000000E+00 2.00000000E-01
-1.66666667E-01 0.00000000E+00 2.00000000E-01
0.00000000E+00 1.66666667E-01 2.00000000E-01
1.66666667E-01 1.66666667E-01 2.00000000E-01
3.33333333E-01 1.66666667E-01 2.00000000E-01
5.00000000E-01 1.66666667E-01 2.00000000E-01
-3.33333333E-01 1.66666667E-01 2.00000000E-01
-1.66666667E-01 1.66666667E-01 2.00000000E-01
0.00000000E+00 3.33333333E-01 2.00000000E-01
1.66666667E-01 3.33333333E-01 2.00000000E-01
3.33333333E-01 3.33333333E-01 2.00000000E-01
5.00000000E-01 3.33333333E-01 2.00000000E-01
-3.33333333E-01 3.33333333E-01 2.00000000E-01
-1.66666667E-01 3.33333333E-01 2.00000000E-01
0.00000000E+00 5.00000000E-01 2.00000000E-01
1.66666667E-01 5.00000000E-01 2.00000000E-01
3.33333333E-01 5.00000000E-01 2.00000000E-01
5.00000000E-01 5.00000000E-01 2.00000000E-01
-3.33333333E-01 5.00000000E-01 2.00000000E-01
-1.66666667E-01 5.00000000E-01 2.00000000E-01
0.00000000E+00 -3.33333333E-01 2.00000000E-01
1.66666667E-01 -3.33333333E-01 2.00000000E-01
3.33333333E-01 -3.33333333E-01 2.00000000E-01
5.00000000E-01 -3.33333333E-01 2.00000000E-01
-3.33333333E-01 -3.33333333E-01 2.00000000E-01
-1.66666667E-01 -3.33333333E-01 2.00000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 4.89864397E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 6 0 0 0 6 0 0 0 5
P mkmem1 7
P mkmem2 12
P mkmem3 12
P mkqmem1 7
P mkqmem2 12
P mkqmem3 12
P mk1mem1 7
P mk1mem2 12
P mk1mem3 12
natom 10
nband1 24
nband2 24
nband3 24
ndtset 3
ngfft 72 72 72
nkpt1 55
nkpt2 92
nkpt3 92
nqpt1 0
nqpt2 1
nqpt3 1
nstep 100
nsym 12
ntypat 2
occ1 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 2.000000 2.000000
occ2 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 2.000000 2.000000
occ3 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 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 10
rfdir1 0 0 0
rfdir2 1 1 1
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 0
rfphon1 0
rfphon2 0
rfphon3 1
rfstrs1 0
rfstrs2 0
rfstrs3 3
rprim 5.3568244875E-01 0.0000000000E+00 8.4441951310E-01
-2.6784122438E-01 4.6391460898E-01 8.4441951310E-01
-2.6784122438E-01 -4.6391460898E-01 8.4441951310E-01
spgroup 167
symrel 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 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 0.00000000E+00
typat 1 2 2 2 1 1 2 2 2 1
wtk1 0.00556 0.02222 0.02222 0.01111 0.01111 0.02222
0.02222 0.02222 0.01111 0.01111 0.02222 0.01111
0.00556 0.01111 0.02222 0.02222 0.02222 0.02222
0.02222 0.01111 0.02222 0.02222 0.02222 0.02222
0.01111 0.02222 0.02222 0.02222 0.01111 0.02222
0.02222 0.01111 0.02222 0.01111 0.01111 0.02222
0.02222 0.02222 0.02222 0.02222 0.01111 0.02222
0.02222 0.02222 0.02222 0.01111 0.02222 0.02222
0.02222 0.01111
outvar1 : prtvol=0, do not print more k-points.
wtk2 0.00556 0.01111 0.01111 0.00556 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.00556 0.01111
0.01111 0.00556 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00556 0.01111 0.01111 0.00556 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.00556 0.01111
0.01111 0.00556 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111 0.01111 0.01111 0.01111 0.01111
0.01111 0.01111
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 4.6281993698E+00
-1.1288512435E-01 1.6686182440E+00 7.6613148890E+00
-1.3886232264E+00 -9.3207050740E-01 7.6613148890E+00
1.5015083507E+00 -7.3654773662E-01 7.6613148890E+00
0.0000000000E+00 0.0000000000E+00 1.9386419636E+00
0.0000000000E+00 0.0000000000E+00 8.5054832971E+00
1.1288512435E-01 -1.6686182440E+00 5.4723677779E+00
1.3886232264E+00 9.3207050741E-01 5.4723677779E+00
-1.5015083507E+00 7.3654773662E-01 5.4723677779E+00
0.0000000000E+00 0.0000000000E+00 1.1195040703E+01
xcart 0.0000000000E+00 0.0000000000E+00 8.7460292974E+00
-2.1332196949E-01 3.1532315015E+00 1.4477786958E+01
-2.6241175996E+00 -1.7613579955E+00 1.4477786958E+01
2.8374395691E+00 -1.3918735060E+00 1.4477786958E+01
0.0000000000E+00 0.0000000000E+00 3.6635023810E+00
0.0000000000E+00 0.0000000000E+00 1.6073034059E+01
2.1332196949E-01 -3.1532315015E+00 1.0341276399E+01
2.6241175996E+00 1.7613579955E+00 1.0341276399E+01
-2.8374395691E+00 1.3918735060E+00 1.0341276399E+01
0.0000000000E+00 0.0000000000E+00 2.1155560976E+01
xred 3.5239159398E-01 3.5239159398E-01 3.5239159398E-01
5.5623572034E-01 9.4376427966E-01 2.5000000000E-01
2.5000000000E-01 5.5623572034E-01 9.4376427966E-01
9.4376427966E-01 2.5000000000E-01 5.5623572034E-01
1.4760840602E-01 1.4760840602E-01 1.4760840602E-01
6.4760840602E-01 6.4760840602E-01 6.4760840602E-01
4.4376427966E-01 5.6235720339E-02 7.5000000000E-01
7.5000000000E-01 4.4376427966E-01 5.6235720339E-02
5.6235720339E-02 7.5000000000E-01 4.4376427966E-01
8.5239159398E-01 8.5239159398E-01 8.5239159398E-01
znucl 13.00000 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.

================================================================================
== DATASET 1
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 5.2482352 0.0000000 8.2730211 G(1)= 0.1270268 0.0000000
0.0402916
R(2)= -2.6241176 4.5451050 8.2730211 G(2)= -0.0635134 0.1100085
0.0402916
R(3)= -2.6241176 -4.5451050 8.2730211 G(3)= -0.0635134 -0.1100085
0.0402916
Unit cell volume ucvol= 5.9202848E+02 bohr^3
Angles (23,13,12)= 5.52800000E+01 5.52800000E+01 5.52800000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 53.287 => boxcut(ratio)= 2.23688

getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 66.656385 Hartrees makes boxcut=2

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 13al.tm:pbe.fhi
- pspatm: opening atomic psp file 13al.tm:pbe.fhi
Aluminum, fhi98PP : Troullier-Martins, GGA PBE, l=2 local
13.00000 3.00000 990430 znucl, zion, pspdat
6 11 2 2 493 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm: epsatm= -2.68844188
--- l ekb(1:nproj) -->
0 2.856913
1 1.400534
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is 08o.tm:pbe.fhi
- pspatm: opening atomic psp file 08o.tm:pbe.fhi
Oxygen, fhi98PP : Hamann-type, GGA PBE, l=2 local
8.00000 6.00000 990223 znucl, zion, pspdat
6 11 2 2 473 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm: epsatm= 3.69310156
--- l ekb(1:nproj) -->
0 2.919212
1 -2.890047
pspatm: atomic psp has been read and splines computed

5.47432409E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 24 bands with npw= 5486 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 10983 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 10998 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 5498 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 10974 for ikpt= 5 by node 0
P newkpt: treating 24 bands with npw= 11000 for ikpt= 6 by node 0
P newkpt: treating 24 bands with npw= 11020 for ikpt= 7 by node 0
P newkpt: treating 24 bands with npw= 10999 for ikpt= 8 by node 1
P newkpt: treating 24 bands with npw= 10993 for ikpt= 9 by node 1
P newkpt: treating 24 bands with npw= 10983 for ikpt= 10 by node 1
P newkpt: treating 24 bands with npw= 11000 for ikpt= 11 by node 1
P newkpt: treating 24 bands with npw= 11011 for ikpt= 12 by node 1
P newkpt: treating 24 bands with npw= 5492 for ikpt= 13 by node 1
P newkpt: treating 24 bands with npw= 10990 for ikpt= 14 by node 1
P newkpt: treating 24 bands with npw= 10979 for ikpt= 15 by node 2
P newkpt: treating 24 bands with npw= 10997 for ikpt= 16 by node 2
P newkpt: treating 24 bands with npw= 11018 for ikpt= 17 by node 2
P newkpt: treating 24 bands with npw= 10996 for ikpt= 18 by node 2
P newkpt: treating 24 bands with npw= 10994 for ikpt= 19 by node 2
P newkpt: treating 24 bands with npw= 10955 for ikpt= 20 by node 2
P newkpt: treating 24 bands with npw= 10966 for ikpt= 21 by node 2
P newkpt: treating 24 bands with npw= 11015 for ikpt= 22 by node 3
P newkpt: treating 24 bands with npw= 11019 for ikpt= 23 by node 3
P newkpt: treating 24 bands with npw= 10992 for ikpt= 24 by node 3
P newkpt: treating 24 bands with npw= 10970 for ikpt= 25 by node 3
P newkpt: treating 24 bands with npw= 11006 for ikpt= 26 by node 3
P newkpt: treating 24 bands with npw= 11030 for ikpt= 27 by node 3
P newkpt: treating 24 bands with npw= 10993 for ikpt= 28 by node 3
P newkpt: treating 24 bands with npw= 10997 for ikpt= 29 by node 4
P newkpt: treating 24 bands with npw= 11014 for ikpt= 30 by node 4
P newkpt: treating 24 bands with npw= 11012 for ikpt= 31 by node 4
P newkpt: treating 24 bands with npw= 11012 for ikpt= 32 by node 4
P newkpt: treating 24 bands with npw= 11006 for ikpt= 33 by node 4
P newkpt: treating 24 bands with npw= 10991 for ikpt= 34 by node 4
P newkpt: treating 24 bands with npw= 11008 for ikpt= 35 by node 4
P newkpt: treating 24 bands with npw= 11005 for ikpt= 36 by node 5
P newkpt: treating 24 bands with npw= 10979 for ikpt= 37 by node 5
P newkpt: treating 24 bands with npw= 10990 for ikpt= 38 by node 5
P newkpt: treating 24 bands with npw= 10998 for ikpt= 39 by node 5
P newkpt: treating 24 bands with npw= 11010 for ikpt= 40 by node 5
P newkpt: treating 24 bands with npw= 10997 for ikpt= 41 by node 5
P newkpt: treating 24 bands with npw= 10984 for ikpt= 42 by node 5
P newkpt: treating 24 bands with npw= 11002 for ikpt= 43 by node 6
P newkpt: treating 24 bands with npw= 11011 for ikpt= 44 by node 6
P newkpt: treating 24 bands with npw= 11006 for ikpt= 45 by node 6
P newkpt: treating 24 bands with npw= 10997 for ikpt= 46 by node 6
P newkpt: treating 24 bands with npw= 11003 for ikpt= 47 by node 6
P newkpt: treating 24 bands with npw= 11010 for ikpt= 48 by node 6
P newkpt: treating 24 bands with npw= 11017 for ikpt= 49 by node 6
P newkpt: treating 24 bands with npw= 11001 for ikpt= 50 by node 7
newkpt: prtvol=0 or 1, do not print more k-points.

setup2: Arith. and geom. avg. npw (full set) are 11000.706 11000.696

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

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -104.60924783017 -1.046E+02 2.379E-01 8.151E+02 3.386E-02
3.386E-02
ETOT 2 -104.90359082293 -2.943E-01 3.752E-03 3.343E+02 5.599E-02
2.213E-02
ETOT 3 -104.94632196566 -4.273E-02 8.127E-05 1.280E+02 2.280E-02
1.243E-02
ETOT 4 -104.94797810930 -1.656E-03 6.246E-06 5.812E+00 1.260E-02
1.145E-03
ETOT 5 -104.94812676067 -1.487E-04 2.119E-07 2.205E+00 1.596E-03
1.763E-03
ETOT 6 -104.94815315302 -2.639E-05 7.704E-08 1.110E-01 2.079E-03
3.157E-04
ETOT 7 -104.94815407576 -9.227E-07 2.266E-08 2.065E-02 5.931E-04
2.774E-04
ETOT 8 -104.94815697641 -2.901E-06 9.220E-09 8.456E-03 5.758E-04
2.985E-04
ETOT 9 -104.94815711095 -1.345E-07 3.157E-09 8.013E-04 3.577E-04
5.920E-05
ETOT 10 -104.94815712942 -1.846E-08 6.957E-11 6.735E-05 5.417E-05
2.642E-05
ETOT 11 -104.94815712983 -4.119E-10 1.288E-12 2.982E-05 5.682E-06
2.407E-05
ETOT 12 -104.94815713039 -5.580E-10 4.154E-12 4.903E-06 9.535E-06
2.151E-05
ETOT 13 -104.94815713060 -2.109E-10 5.748E-13 6.564E-07 3.141E-06
2.220E-05
ETOT 14 -104.94815713063 -3.193E-11 4.578E-14 1.936E-07 7.354E-07
2.146E-05
ETOT 15 -104.94815713063 -4.562E-12 5.603E-14 2.113E-08 1.659E-06
2.105E-05
ETOT 16 -104.94815713063 2.842E-14 1.557E-15 4.023E-10 1.055E-07
2.097E-05
ETOT 17 -104.94815713063 4.263E-13 3.321E-17 4.973E-11 3.461E-08
2.096E-05
ETOT 18 -104.94815713063 -1.066E-12 3.222E-18 7.536E-12 4.033E-09
2.096E-05
ETOT 19 -104.94815713063 8.527E-14 2.497E-19 1.228E-11 9.577E-10
2.096E-05
ETOT 20 -104.94815713063 1.009E-12 5.318E-19 2.118E-12 2.781E-09
2.095E-05
ETOT 21 -104.94815713063 1.236E-12 1.675E-19 4.082E-15 9.872E-10
2.095E-05
ETOT 22 -104.94815713063 -2.160E-12 2.960E-22 3.220E-15 2.541E-11
2.095E-05
ETOT 23 -104.94815713063 -4.263E-13 4.515E-22 5.168E-16 1.105E-10
2.095E-05
ETOT 24 -104.94815713063 8.811E-13 4.966E-23 3.778E-17 4.748E-11
2.095E-05
ETOT 25 -104.94815713063 1.137E-13 2.732E-24 2.849E-17 2.627E-12
2.095E-05
ETOT 26 -104.94815713063 5.258E-13 1.925E-24 4.106E-18 7.295E-12
2.095E-05
ETOT 27 -104.94815713063 -6.821E-13 4.420E-25 1.286E-18 2.561E-12
2.095E-05
ETOT 28 -104.94815713063 7.816E-13 3.953E-25 1.563E-19 4.007E-12
2.095E-05

At SCF step 28 vres2 = 1.56E-19 < tolvrs= 1.00E-18 =>converged.

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.85785143E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.85785143E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.79245844E-06 sigma(2 1)= 0.00000000E+00

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

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

Mean square residual over all n,k,spin= 1.8352E-25; max= 3.9535E-25
0.0000 0.0000 0.0000 1 3.95348E-25 kpt; spin; max resid(k); each
band:
2.06E-25 2.36E-25 3.95E-25 3.95E-25 3.49E-25 3.49E-25 1.86E-26 2.41E-25
7.54E-26 7.54E-26 2.07E-25 1.03E-25 1.03E-25 1.11E-26 2.05E-26 5.11E-27
5.11E-27 3.37E-25 3.37E-25 3.05E-26 3.05E-26 2.62E-25 2.63E-25 2.32E-26
0.1667 0.0000 0.0000 1 3.79960E-25 kpt; spin; max resid(k); each
band:
2.33E-25 3.29E-25 2.97E-25 3.80E-25 3.44E-25 3.29E-25 2.16E-26 1.98E-25
7.03E-26 2.06E-25 1.51E-25 9.21E-26 2.00E-25 5.44E-26 2.13E-26 8.39E-26
3.27E-25 3.58E-26 2.85E-25 1.70E-25 3.96E-26 1.20E-25 2.41E-25 5.16E-26
0.3333 0.0000 0.0000 1 3.59030E-25 kpt; spin; max resid(k); each
band:
2.78E-25 3.59E-25 3.48E-25 2.67E-25 3.31E-25 3.12E-25 5.79E-26 7.59E-26
1.82E-25 2.29E-25 1.40E-25 1.22E-25 5.95E-26 2.19E-25 2.93E-25 1.87E-25
7.61E-26 1.10E-25 3.01E-25 8.80E-27 1.24E-25 5.12E-26 1.72E-25 5.84E-26
0.5000 0.0000 0.0000 1 3.27453E-25 kpt; spin; max resid(k); each
band:
3.22E-25 3.22E-25 3.27E-25 3.27E-25 2.95E-25 2.95E-25 7.77E-26 7.77E-26
2.04E-25 2.03E-25 6.93E-26 6.92E-26 1.87E-25 1.87E-25 2.72E-25 2.71E-25
1.52E-25 1.52E-25 1.71E-25 1.71E-25 3.45E-26 3.45E-26 8.95E-26 8.94E-26
0.1667 0.1667 0.0000 1 3.85996E-25 kpt; spin; max resid(k); each
band:
2.37E-25 2.89E-25 3.86E-25 3.34E-25 3.24E-25 3.49E-25 3.06E-26 1.89E-25
9.30E-26 1.32E-25 2.08E-25 1.16E-25 1.66E-25 4.95E-26 4.67E-26 1.06E-25
4.21E-26 2.67E-25 3.38E-25 1.76E-25 3.99E-26 7.51E-26 8.73E-26 2.32E-25
0.3333 0.1667 0.0000 1 3.57439E-25 kpt; spin; max resid(k); each
band:
2.69E-25 3.57E-25 3.09E-25 3.19E-25 3.20E-25 3.34E-25 3.89E-26 1.90E-25
1.37E-25 1.96E-25 1.26E-25 1.45E-25 8.50E-26 1.63E-25 1.77E-25 1.77E-25
1.18E-25 1.75E-25 1.33E-25 2.49E-25 6.91E-26 5.11E-26 8.10E-26 2.02E-25
0.5000 0.1667 0.0000 1 3.41371E-25 kpt; spin; max resid(k); each
band:
3.06E-25 3.41E-25 3.19E-25 3.10E-25 3.09E-25 3.16E-25 8.43E-26 9.31E-26
2.48E-25 2.08E-25 6.54E-26 1.03E-25 1.10E-25 1.70E-25 2.69E-25 1.04E-25
3.13E-25 1.49E-25 6.48E-26 1.76E-25 8.02E-26 6.32E-26 9.89E-26 1.10E-25
-0.3333 0.1667 0.0000 1 3.42523E-25 kpt; spin; max resid(k); each
band:
3.03E-25 3.43E-25 3.36E-25 3.06E-25 3.23E-25 2.87E-25 8.16E-26 1.06E-25
1.48E-25 2.66E-25 8.10E-26 1.70E-25 1.28E-25 1.24E-25 2.47E-25 1.80E-25
2.20E-25 1.63E-25 1.63E-25 9.74E-26 9.44E-26 6.60E-26 3.87E-26 1.52E-25
-0.1667 0.1667 0.0000 1 3.64892E-25 kpt; spin; max resid(k); each
band:
2.63E-25 3.63E-25 3.65E-25 2.60E-25 3.05E-25 3.42E-25 2.58E-26 2.00E-25
6.81E-26 2.37E-25 7.75E-26 1.74E-25 2.27E-25 3.46E-26 2.33E-25 6.97E-26
1.23E-25 8.24E-26 2.50E-25 2.73E-25 7.26E-26 7.40E-26 4.03E-26 1.82E-25
0.3333 0.3333 0.0000 1 3.57710E-25 kpt; spin; max resid(k); each
band:
2.82E-25 3.30E-25 3.58E-25 3.08E-25 2.96E-25 3.36E-25 2.07E-25 5.03E-26
1.60E-25 2.17E-25 6.90E-26 1.80E-25 1.10E-25 7.58E-26 1.83E-25 2.32E-25
1.12E-25 1.34E-25 1.53E-25 2.94E-26 2.25E-25 4.71E-26 2.31E-25 8.01E-26
0.5000 0.3333 0.0000 1 3.49522E-25 kpt; spin; max resid(k); each
band:
3.09E-25 3.50E-25 3.00E-25 3.24E-25 3.00E-25 3.28E-25 1.99E-25 8.97E-26
2.08E-25 2.19E-25 8.45E-26 1.32E-25 1.33E-25 1.11E-25 1.40E-25 2.51E-25
1.61E-25 9.91E-26 1.90E-25 9.50E-26 9.63E-26 9.51E-26 1.88E-25 8.78E-26
-0.3333 0.3333 0.0000 1 3.32030E-25 kpt; spin; max resid(k); each
band:
3.32E-25 3.32E-25 3.08E-25 3.12E-25 3.14E-25 3.14E-25 5.56E-26 2.25E-25
5.92E-26 3.22E-25 1.43E-25 7.48E-26 1.64E-25 7.45E-26 9.17E-26 2.40E-25
3.13E-25 4.88E-26 1.54E-25 2.55E-26 2.83E-25 7.30E-26 4.73E-26 1.23E-25
0.5000 0.5000 0.0000 1 3.44555E-25 kpt; spin; max resid(k); each
band:
3.24E-25 2.79E-25 3.40E-25 3.45E-25 2.94E-25 3.26E-25 2.25E-25 6.11E-26
2.46E-25 2.12E-25 1.75E-25 7.87E-26 1.08E-26 1.15E-25 1.65E-25 3.02E-25
1.41E-26 1.85E-25 2.65E-26 1.28E-25 3.97E-26 2.94E-25 1.38E-25 8.72E-26
0.0000 0.0000 0.2000 1 3.74431E-25 kpt; spin; max resid(k); each
band:
2.42E-25 3.52E-25 2.74E-25 3.74E-25 3.42E-25 3.24E-25 2.37E-26 1.98E-25
7.03E-26 2.11E-25 1.56E-25 9.70E-26 2.08E-25 2.43E-26 6.75E-26 7.84E-26
3.37E-25 1.10E-26 2.92E-25 1.99E-25 5.26E-26 9.08E-26 2.33E-25 5.23E-26
0.1667 0.0000 0.2000 1 3.77063E-25 kpt; spin; max resid(k); each
band:
2.42E-25 2.99E-25 3.77E-25 3.30E-25 3.22E-25 3.47E-25 3.32E-26 1.89E-25
9.80E-26 1.31E-25 2.06E-25 1.28E-25 1.65E-25 5.33E-26 5.59E-26 1.02E-25
6.02E-26 2.70E-25 3.28E-25 1.52E-25 7.83E-26 5.62E-26 8.77E-26 2.29E-25
0.3333 0.0000 0.2000 1 3.52196E-25 kpt; spin; max resid(k); each
band:
2.70E-25 3.52E-25 3.23E-25 3.09E-25 3.19E-25 3.36E-25 3.75E-26 2.01E-25
1.37E-25 1.94E-25 1.19E-25 1.55E-25 9.89E-26 1.42E-25 1.68E-25 1.91E-25
1.06E-25 1.73E-25 1.45E-25 2.43E-25 6.85E-26 4.68E-26 7.69E-26 2.15E-25
0.5000 0.0000 0.2000 1 3.44375E-25 kpt; spin; max resid(k); each
band:
3.05E-25 3.44E-25 3.16E-25 3.11E-25 3.09E-25 3.19E-25 8.56E-26 9.94E-26
2.57E-25 2.13E-25 6.29E-26 1.06E-25 1.08E-25 1.65E-25 2.52E-25 1.30E-25
2.90E-25 3.38E-26 1.87E-25 1.52E-25 4.32E-26 1.14E-25 1.06E-25 1.13E-25
-0.3333 0.0000 0.2000 1 3.39843E-25 kpt; spin; max resid(k); each
band:
3.09E-25 3.40E-25 3.31E-25 3.05E-25 3.23E-25 2.93E-25 8.01E-26 1.29E-25
1.34E-25 2.81E-25 1.33E-25 1.19E-25 1.53E-25 1.01E-25 1.90E-25 2.27E-25
1.81E-25 2.24E-25 1.45E-25 1.14E-25 8.08E-26 6.94E-26 4.09E-26 1.48E-25
-0.1667 0.0000 0.2000 1 3.60735E-25 kpt; spin; max resid(k); each
band:
2.71E-25 3.61E-25 3.59E-25 2.64E-25 3.04E-25 3.39E-25 3.01E-26 2.00E-25
6.78E-26 2.45E-25 7.92E-26 1.72E-25 8.52E-26 1.52E-25 2.72E-25 1.20E-25
7.91E-26 2.33E-25 7.14E-26 2.73E-25 8.10E-26 7.06E-26 3.32E-26 1.82E-25
0.1667 0.1667 0.2000 1 3.89327E-25 kpt; spin; max resid(k); each
band:
2.26E-25 2.41E-25 3.89E-25 3.88E-25 3.50E-25 3.52E-25 4.06E-26 2.18E-25
8.27E-26 9.03E-26 2.15E-25 1.18E-25 1.16E-25 3.32E-26 3.54E-26 6.99E-26
7.03E-26 2.48E-25 2.53E-25 7.93E-26 6.05E-26 4.45E-26 2.56E-25 2.40E-25
0.3333 0.1667 0.2000 1 3.70273E-25 kpt; spin; max resid(k); each
band:
2.47E-25 2.73E-25 3.55E-25 3.70E-25 3.45E-25 3.46E-25 3.87E-26 2.25E-25
1.13E-25 1.06E-25 1.96E-25 1.34E-25 1.41E-25 6.06E-26 8.36E-26 6.11E-26
7.65E-26 1.84E-25 2.59E-25 2.31E-25 6.27E-26 2.77E-26 2.07E-25 2.27E-25
0.5000 0.1667 0.2000 1 3.49230E-25 kpt; spin; max resid(k); each
band:
2.81E-25 3.49E-25 2.74E-25 3.33E-25 3.42E-25 3.30E-25 1.17E-25 7.17E-26
2.36E-25 1.96E-25 7.95E-26 6.88E-26 1.19E-25 1.69E-25 1.80E-25 2.47E-25
9.93E-26 2.59E-25 1.37E-25 1.18E-25 3.26E-26 6.79E-26 1.67E-25 1.54E-25
-0.3333 0.1667 0.2000 1 3.25289E-25 kpt; spin; max resid(k); each
band:
3.24E-25 3.20E-25 3.10E-25 3.10E-25 3.25E-25 3.07E-25 1.22E-25 6.92E-26
9.83E-26 2.77E-25 1.70E-25 1.47E-25 1.03E-25 7.45E-26 1.56E-25 2.51E-25
1.87E-25 1.50E-25 2.59E-25 1.50E-25 4.09E-26 3.55E-26 3.49E-26 1.56E-25
-0.1667 0.1667 0.2000 1 3.59673E-25 kpt; spin; max resid(k); each
band:
2.81E-25 3.55E-25 3.60E-25 2.97E-25 2.76E-25 3.27E-25 1.05E-25 1.17E-25
6.96E-26 2.70E-25 7.84E-26 1.88E-25 1.41E-25 1.49E-25 3.00E-25 3.91E-26
1.73E-25 9.02E-26 8.54E-26 3.01E-25 8.71E-26 4.86E-26 2.76E-26 1.97E-25
0.3333 0.3333 0.2000 1 3.81206E-25 kpt; spin; max resid(k); each
band:
2.48E-25 2.57E-25 3.81E-25 3.39E-25 3.63E-25 3.57E-25 2.16E-25 4.01E-26
1.69E-25 8.41E-26 1.73E-25 1.51E-25 1.26E-25 5.19E-26 7.20E-26 6.74E-26
6.66E-26 1.53E-25 2.08E-25 2.12E-25 1.07E-25 6.09E-26 2.26E-25 2.40E-25
0.5000 0.3333 0.2000 1 3.49767E-25 kpt; spin; max resid(k); each
band:
2.72E-25 2.99E-25 3.30E-25 3.31E-25 3.50E-25 3.43E-25 1.41E-25 2.38E-25
9.79E-26 1.71E-25 1.00E-25 7.16E-26 1.56E-25 1.22E-25 1.57E-25 1.61E-25
8.98E-26 1.24E-25 1.65E-25 1.71E-25 1.39E-25 5.55E-26 1.60E-25 2.19E-25
-0.3333 0.3333 0.2000 1 3.38178E-25 kpt; spin; max resid(k); each
band:
3.07E-25 3.38E-25 2.86E-25 3.23E-25 3.31E-25 3.24E-25 1.43E-25 1.08E-25
2.16E-25 1.34E-25 1.96E-25 9.83E-26 1.41E-25 7.64E-26 1.03E-25 2.02E-25
2.43E-25 1.23E-25 1.50E-25 6.29E-26 2.74E-25 5.54E-26 1.03E-25 1.04E-25
-0.1667 0.3333 0.2000 1 3.44477E-25 kpt; spin; max resid(k); each
band:
3.06E-25 3.44E-25 3.41E-25 2.94E-25 2.95E-25 3.23E-25 1.53E-25 8.63E-26
9.08E-26 3.04E-25 1.18E-25 1.46E-25 1.58E-25 7.81E-26 2.88E-25 9.38E-26
1.33E-25 1.95E-25 1.69E-25 1.12E-25 1.13E-25 6.35E-26 1.31E-25 9.87E-26
0.5000 0.5000 0.2000 1 3.53115E-25 kpt; spin; max resid(k); each
band:
2.85E-25 2.89E-25 3.20E-25 3.53E-25 3.33E-25 3.44E-25 2.23E-25 5.98E-26
2.71E-25 8.92E-26 1.17E-25 1.24E-25 1.24E-25 7.80E-26 1.81E-25 1.99E-25
5.31E-26 7.67E-26 8.98E-26 1.37E-25 2.65E-25 1.54E-25 2.33E-25 4.17E-26
-0.3333 0.5000 0.2000 1 3.32432E-25 kpt; spin; max resid(k); each
band:
3.19E-25 3.21E-25 2.97E-25 3.18E-25 3.28E-25 3.32E-25 2.08E-25 1.12E-25
2.38E-25 1.08E-25 1.56E-25 1.96E-25 7.51E-26 6.43E-26 1.58E-25 2.56E-25
1.17E-25 5.55E-26 7.94E-26 2.28E-25 1.70E-25 1.83E-25 1.12E-25 5.87E-26
-0.1667 0.5000 0.2000 1 3.35782E-25 kpt; spin; max resid(k); each
band:
3.31E-25 3.36E-25 3.04E-25 3.08E-25 3.15E-25 3.18E-25 1.08E-25 1.07E-25
2.51E-25 2.57E-25 1.18E-25 1.33E-25 9.04E-26 8.45E-26 1.97E-25 2.04E-25
1.61E-25 1.33E-25 1.70E-25 1.52E-25 1.05E-25 1.21E-25 9.22E-26 8.89E-26
-0.3333 -0.3333 0.2000 1 3.36060E-25 kpt; spin; max resid(k); each
band:
3.26E-25 3.20E-25 2.84E-25 3.36E-25 3.13E-25 3.25E-25 1.79E-25 5.79E-26
7.93E-26 3.05E-25 2.30E-25 7.14E-26 7.14E-26 3.46E-26 1.83E-25 3.15E-25
4.65E-26 9.04E-26 2.86E-25 1.11E-25 6.03E-26 7.50E-26 2.08E-25 5.73E-26
-0.1667 -0.3333 0.2000 1 3.41345E-25 kpt; spin; max resid(k); each
band:
3.11E-25 3.41E-25 3.34E-25 2.96E-25 3.02E-25 3.20E-25 1.38E-25 1.09E-25
8.39E-26 3.12E-25 1.91E-25 7.36E-26 1.62E-25 7.78E-26 2.43E-25 1.22E-25
1.42E-25 2.21E-25 1.32E-25 1.62E-25 9.04E-26 7.14E-26 9.21E-26 1.20E-25
-0.1667 -0.1667 0.2000 1 3.55973E-25 kpt; spin; max resid(k); each
band:
2.85E-25 3.53E-25 3.56E-25 2.96E-25 2.81E-25 3.24E-25 1.04E-25 1.16E-25
6.54E-26 2.73E-25 8.61E-26 1.82E-25 1.57E-25 1.26E-25 2.90E-25 2.23E-26
2.09E-25 9.31E-26 7.83E-26 2.98E-25 9.21E-26 4.97E-26 2.28E-26 1.89E-25
0.0000 0.0000 0.4000 1 3.45746E-25 kpt; spin; max resid(k); each
band:
2.96E-25 3.46E-25 3.38E-25 2.78E-25 3.27E-25 3.06E-25 7.06E-26 7.83E-26
1.83E-25 2.29E-25 1.37E-25 1.13E-25 6.35E-26 1.94E-25 2.89E-25 3.07E-25
9.38E-26 2.04E-25 1.17E-25 4.91E-26 1.31E-25 4.52E-26 1.31E-25 6.71E-26
0.1667 0.0000 0.4000 1 3.56969E-25 kpt; spin; max resid(k); each
band:
2.83E-25 3.57E-25 3.06E-25 3.17E-25 3.14E-25 3.27E-25 6.30E-26 1.16E-25
2.15E-25 2.09E-25 1.17E-25 1.07E-25 8.73E-26 1.77E-25 2.00E-25 2.46E-25
1.28E-25 1.25E-25 1.94E-25 1.35E-25 5.97E-26 8.03E-26 8.88E-26 1.71E-25
0.3333 0.0000 0.4000 1 3.44127E-25 kpt; spin; max resid(k); each
band:
2.92E-25 3.44E-25 3.16E-25 3.29E-25 2.96E-25 3.32E-25 2.16E-25 5.26E-26
1.77E-25 2.10E-25 9.23E-26 1.43E-25 1.28E-25 9.21E-26 1.77E-25 2.52E-25
1.33E-25 1.01E-25 7.58E-26 1.10E-25 1.86E-25 7.61E-26 2.19E-25 8.51E-26
0.5000 0.0000 0.4000 1 3.38693E-25 kpt; spin; max resid(k); each
band:
3.16E-25 2.98E-25 3.39E-25 3.34E-25 2.96E-25 3.28E-25 2.27E-25 6.06E-26
2.45E-25 1.73E-25 1.47E-25 1.03E-25 1.07E-25 9.20E-26 1.46E-25 2.86E-25
7.07E-26 1.60E-25 1.01E-25 9.33E-26 1.48E-25 9.74E-26 2.16E-25 8.68E-26
-0.3333 0.0000 0.4000 1 3.39525E-25 kpt; spin; max resid(k); each
band:
3.27E-25 3.40E-25 3.01E-25 3.17E-25 3.08E-25 3.22E-25 6.69E-26 2.20E-25
2.73E-25 1.13E-25 1.50E-25 1.57E-25 8.92E-26 7.69E-26 1.01E-25 2.50E-25
3.10E-25 5.74E-26 1.48E-25 3.46E-26 2.55E-25 7.40E-26 6.56E-26 1.06E-25
-0.1667 0.0000 0.4000 1 3.28978E-25 kpt; spin; max resid(k); each
band:
3.19E-25 3.29E-25 3.27E-25 3.09E-25 3.15E-25 3.00E-25 8.99E-26 9.05E-26
1.79E-25 2.59E-25 1.10E-25 1.21E-25 1.40E-25 1.11E-25 2.14E-25 2.60E-25
1.65E-25 7.64E-26 2.29E-25 1.78E-25 5.34E-26 5.82E-26 5.90E-26 1.27E-25
0.1667 0.1667 0.4000 1 3.57290E-25 kpt; spin; max resid(k); each
band:
2.62E-25 3.28E-25 2.98E-25 3.40E-25 3.57E-25 3.36E-25 4.68E-26 1.11E-25
2.26E-25 1.95E-25 1.01E-25 1.32E-25 7.48E-26 1.50E-25 1.55E-25 6.17E-26
1.82E-25 1.53E-25 1.48E-25 2.93E-25 3.83E-26 2.94E-26 2.37E-25 1.49E-25
0.3333 0.1667 0.4000 1 3.66605E-25 kpt; spin; max resid(k); each
band:
2.61E-25 2.76E-25 3.67E-25 3.28E-25 3.51E-25 3.50E-25 2.12E-25 6.85E-26
1.76E-25 8.81E-26 1.67E-25 1.69E-25 1.14E-25 7.20E-26 1.16E-25 1.10E-25
8.63E-26 1.32E-25 2.11E-25 1.55E-25 1.62E-25 4.38E-26 1.86E-25 2.38E-25
0.5000 0.1667 0.4000 1 3.42508E-25 kpt; spin; max resid(k); each
band:
2.80E-25 2.97E-25 3.39E-25 3.23E-25 3.39E-25 3.43E-25 2.17E-25 9.97E-26
1.98E-25 1.40E-25 1.04E-25 9.33E-26 1.51E-25 8.67E-26 1.82E-25 2.11E-25
8.17E-26 7.07E-26 1.31E-25 6.81E-26 2.74E-25 1.43E-25 7.03E-26 2.04E-25
-0.3333 0.1667 0.4000 1 3.38605E-25 kpt; spin; max resid(k); each
band:
3.15E-25 3.39E-25 3.12E-25 2.92E-25 3.30E-25 3.27E-25 1.26E-25 2.26E-25
1.67E-25 1.26E-25 1.87E-25 1.45E-25 1.06E-25 7.08E-26 1.11E-25 2.31E-25
2.14E-25 6.39E-26 1.81E-25 5.29E-26 2.81E-25 1.17E-25 6.31E-26 9.01E-26
-0.1667 0.1667 0.4000 1 3.43032E-25 kpt; spin; max resid(k); each
band:
3.15E-25 3.43E-25 3.25E-25 3.02E-25 3.02E-25 3.21E-25 1.25E-25 1.08E-25
1.49E-25 3.06E-25 1.28E-25 8.51E-26 1.49E-25 9.00E-26 2.70E-25 1.03E-25
1.37E-25 2.21E-25 1.11E-25 2.01E-25 5.78E-26 9.52E-26 9.72E-26 1.09E-25
0.3333 0.3333 0.4000 1 3.75643E-25 kpt; spin; max resid(k); each
band:
2.44E-25 2.49E-25 3.76E-25 3.74E-25 3.57E-25 3.59E-25 2.28E-25 1.82E-25
3.97E-26 1.43E-25 9.48E-26 1.29E-25 1.48E-25 4.65E-26 5.64E-26 6.90E-26
6.03E-26 1.23E-25 1.51E-25 1.80E-25 1.67E-25 1.26E-25 2.28E-25 2.40E-25
0.5000 0.3333 0.4000 1 3.63108E-25 kpt; spin; max resid(k); each
band:
2.54E-25 2.60E-25 3.62E-25 3.52E-25 3.63E-25 3.57E-25 2.34E-25 1.95E-25
6.95E-26 1.34E-25 9.15E-26 1.10E-25 1.45E-25 9.01E-26 7.52E-26 9.33E-26
1.07E-25 1.05E-25 1.15E-25 1.70E-25 1.58E-25 1.72E-25 1.97E-25 2.28E-25
-0.3333 0.3333 0.4000 1 3.44890E-25 kpt; spin; max resid(k); each
band:
2.85E-25 3.01E-25 3.13E-25 3.42E-25 3.36E-25 3.45E-25 1.84E-25 2.48E-25
7.75E-26 1.11E-25 1.61E-25 1.31E-25 1.06E-25 1.10E-25 1.04E-25 1.78E-25
1.04E-25 1.46E-25 1.55E-25 1.39E-25 1.96E-25 8.78E-26 1.92E-25 1.18E-25
-0.1667 0.3333 0.4000 1 3.34755E-25 kpt; spin; max resid(k); each
band:
3.26E-25 3.25E-25 2.83E-25 3.35E-25 3.12E-25 3.26E-25 1.92E-25 6.07E-26
8.84E-26 3.08E-25 2.20E-25 6.57E-26 1.04E-25 5.20E-26 1.62E-25 3.07E-25
4.72E-26 8.60E-26 2.65E-25 9.11E-26 9.61E-26 7.90E-26 2.19E-25 6.69E-26
0.5000 0.5000 0.4000 1 3.65658E-25 kpt; spin; max resid(k); each
band:
2.51E-25 2.53E-25 3.66E-25 3.60E-25 3.63E-25 3.64E-25 2.25E-25 2.28E-25
7.87E-26 1.06E-25 1.30E-25 1.20E-25 6.23E-26 7.82E-26 8.84E-26 1.10E-25
1.05E-25 1.03E-25 9.03E-26 1.24E-25 2.02E-25 2.09E-25 1.87E-25 2.24E-25
outwf : prtvol=0 or 1, do not print more k-points.

reduced coordinates (array xred) for 10 atoms
0.352391593980 0.352391593980 0.352391593980
0.556235720340 0.943764279660 0.250000000000
0.250000000000 0.556235720340 0.943764279660
0.943764279660 0.250000000000 0.556235720340
0.147608406020 0.147608406020 0.147608406020
0.647608406020 0.647608406020 0.647608406020
0.443764279660 0.056235720340 0.750000000000
0.750000000000 0.443764279660 0.056235720340
0.056235720340 0.750000000000 0.443764279660
0.852391593980 0.852391593980 0.852391593980
rms dE/dt= 1.1018E-04; max dE/dt= 1.7336E-04; dE/dt below (all hartree)
1 0.000173357545 0.000173357545 0.000173357545
2 -0.000017175692 0.000017175692 0.000000000000
3 0.000000000000 -0.000017175692 0.000017175692
4 0.000017175692 0.000000000000 -0.000017175692
5 -0.000173357545 -0.000173357545 -0.000173357545
6 -0.000173357545 -0.000173357545 -0.000173357545
7 0.000017175692 -0.000017175692 0.000000000000
8 0.000000000000 0.000017175692 -0.000017175692
9 -0.000017175692 0.000000000000 0.000017175692
10 0.000173357545 0.000173357545 0.000173357545

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 4.62819936982309
2 -0.11288512434615 1.66861824402310 7.66131488903609
3 -1.38862322636911 -0.93207050740468 7.66131488903609
4 1.50150835071526 -0.73654773661842 7.66131488903609
5 0.00000000000000 0.00000000000000 1.93864196363642
6 0.00000000000000 0.00000000000000 8.50548329709592
7 0.11288512434615 -1.66861824402310 5.47236777788292
8 1.38862322636911 0.93207050740468 5.47236777788292
9 -1.50150835071526 0.73654773661842 5.47236777788292
10 0.00000000000000 0.00000000000000 11.19504070328259

cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00002095456331
2 0.00000327266050 -0.00000188947142 0.00000000000000
3 0.00000000000000 0.00000377894284 0.00000000000000
4 -0.00000327266050 -0.00000188947142 0.00000000000000
5 0.00000000000000 0.00000000000000 0.00002095456331
6 0.00000000000000 0.00000000000000 0.00002095456331
7 -0.00000327266050 0.00000188947142 0.00000000000000
8 0.00000000000000 -0.00000377894284 0.00000000000000
9 0.00000327266050 0.00000188947142 0.00000000000000
10 0.00000000000000 0.00000000000000 -0.00002095456331
frms,max,avg= 7.8359372E-06 2.0954563E-05 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00107752687870
2 0.00016828695497 -0.00009716051876 0.00000000000000
3 0.00000000000000 0.00019432103751 0.00000000000000
4 -0.00016828695497 -0.00009716051876 0.00000000000000
5 0.00000000000000 0.00000000000000 0.00107752687870
6 0.00000000000000 0.00000000000000 0.00107752687870
7 -0.00016828695497 0.00009716051876 0.00000000000000
8 0.00000000000000 -0.00019432103751 0.00000000000000
9 0.00016828695497 0.00009716051876 0.00000000000000
10 0.00000000000000 0.00000000000000 -0.00107752687870
frms,max,avg= 4.0294006E-04 1.0775269E-03 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 9.797287948200 9.797287948200 9.797287948200 bohr
= 5.184501488181 5.184501488181 5.184501488181 angstroms
prteigrs : about to open file corundum_out_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.25101 Average Vxc (hartree)=
-0.39795
Eigenvalues (hartree) for nkpt= 55 k points:
kpt# 1, nband= 24, wtk= 0.00556, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.44557 -0.36356 -0.35375 -0.35375 -0.34214 -0.34214 0.00436
0.04000
0.05368 0.05368 0.09405 0.09898 0.09898 0.13451 0.14509
0.20045
0.20045 0.20592 0.20592 0.23433 0.23433 0.24980 0.24980
0.25101
kpt# 2, nband= 24, wtk= 0.02222, kpt= 0.1667 0.0000 0.0000 (reduced
coord)
-0.44049 -0.36608 -0.35657 -0.35468 -0.34458 -0.34253 0.00980
0.03131
0.04708 0.07487 0.07588 0.09660 0.12961 0.15389 0.15524
0.18336
0.19698 0.20173 0.20811 0.22040 0.22764 0.23921 0.24851
0.24948
kpt# 3, nband= 24, wtk= 0.02222, kpt= 0.3333 0.0000 0.0000 (reduced
coord)
-0.42607 -0.38214 -0.35559 -0.35459 -0.34974 -0.34486 0.01661
0.03283
0.04119 0.07100 0.09905 0.11525 0.14272 0.16624 0.17008
0.17397
0.18543 0.19024 0.19991 0.20243 0.22182 0.23220 0.24355
0.24498
kpt# 4, nband= 24, wtk= 0.01111, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-0.40495 -0.40495 -0.35405 -0.35405 -0.34950 -0.34950 0.02154
0.02154
0.06589 0.06589 0.12335 0.12335 0.13034 0.13034 0.17339
0.17339
0.19664 0.19664 0.20395 0.20395 0.21969 0.21969 0.24209
0.24209
kpt# 5, nband= 24, wtk= 0.01111, kpt= 0.1667 0.1667 0.0000 (reduced
coord)
-0.43911 -0.36636 -0.35779 -0.35454 -0.34687 -0.34162 0.01426
0.03072
0.05175 0.07414 0.07906 0.09503 0.12688 0.15472 0.16058
0.17615
0.19456 0.20160 0.20519 0.22498 0.22544 0.23487 0.24604
0.24960
kpt# 6, nband= 24, wtk= 0.02222, kpt= 0.3333 0.1667 0.0000 (reduced
coord)
-0.42818 -0.37462 -0.36034 -0.35496 -0.35366 -0.34141 0.02484
0.03270
0.04469 0.07527 0.09143 0.10848 0.14314 0.15466 0.17056
0.17873
0.18285 0.18711 0.20272 0.20779 0.22408 0.22767 0.24126
0.24575
kpt# 7, nband= 24, wtk= 0.02222, kpt= 0.5000 0.1667 0.0000 (reduced
coord)
-0.40973 -0.39416 -0.36069 -0.35728 -0.35360 -0.34331 0.02778
0.03287
0.05747 0.07383 0.10695 0.11498 0.13109 0.13873 0.16832
0.17954
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kpt# 8, nband= 24, wtk= 0.02222, kpt= -0.3333 0.1667 0.0000 (reduced
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kpt# 9, nband= 24, wtk= 0.01111, kpt= -0.1667 0.1667 0.0000 (reduced
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kpt# 10, nband= 24, wtk= 0.01111, kpt= 0.3333 0.3333 0.0000 (reduced
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kpt# 11, nband= 24, wtk= 0.02222, kpt= 0.5000 0.3333 0.0000 (reduced
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kpt# 12, nband= 24, wtk= 0.01111, kpt= -0.3333 0.3333 0.0000 (reduced
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kpt# 13, nband= 24, wtk= 0.00556, kpt= 0.5000 0.5000 0.0000 (reduced
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kpt# 14, nband= 24, wtk= 0.01111, kpt= 0.0000 0.0000 0.2000 (reduced
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kpt# 15, nband= 24, wtk= 0.02222, kpt= 0.1667 0.0000 0.2000 (reduced
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kpt# 16, nband= 24, wtk= 0.02222, kpt= 0.3333 0.0000 0.2000 (reduced
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kpt# 17, nband= 24, wtk= 0.02222, kpt= 0.5000 0.0000 0.2000 (reduced
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kpt# 18, nband= 24, wtk= 0.02222, kpt= -0.3333 0.0000 0.2000 (reduced
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kpt# 19, nband= 24, wtk= 0.02222, kpt= -0.1667 0.0000 0.2000 (reduced
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kpt# 20, nband= 24, wtk= 0.01111, kpt= 0.1667 0.1667 0.2000 (reduced
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kpt# 21, nband= 24, wtk= 0.02222, kpt= 0.3333 0.1667 0.2000 (reduced
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kpt# 22, nband= 24, wtk= 0.02222, kpt= 0.5000 0.1667 0.2000 (reduced
coord)
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kpt# 23, nband= 24, wtk= 0.02222, kpt= -0.3333 0.1667 0.2000 (reduced
coord)
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kpt# 24, nband= 24, wtk= 0.02222, kpt= -0.1667 0.1667 0.2000 (reduced
coord)
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kpt# 25, nband= 24, wtk= 0.01111, kpt= 0.3333 0.3333 0.2000 (reduced
coord)
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kpt# 26, nband= 24, wtk= 0.02222, kpt= 0.5000 0.3333 0.2000 (reduced
coord)
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kpt# 27, nband= 24, wtk= 0.02222, kpt= -0.3333 0.3333 0.2000 (reduced
coord)
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kpt# 28, nband= 24, wtk= 0.02222, kpt= -0.1667 0.3333 0.2000 (reduced
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kpt# 29, nband= 24, wtk= 0.01111, kpt= 0.5000 0.5000 0.2000 (reduced
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kpt# 30, nband= 24, wtk= 0.02222, kpt= -0.3333 0.5000 0.2000 (reduced
coord)
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kpt# 31, nband= 24, wtk= 0.02222, kpt= -0.1667 0.5000 0.2000 (reduced
coord)
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kpt# 32, nband= 24, wtk= 0.01111, kpt= -0.3333 -0.3333 0.2000 (reduced
coord)
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kpt# 33, nband= 24, wtk= 0.02222, kpt= -0.1667 -0.3333 0.2000 (reduced
coord)
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kpt# 34, nband= 24, wtk= 0.01111, kpt= -0.1667 -0.1667 0.2000 (reduced
coord)
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kpt# 35, nband= 24, wtk= 0.01111, kpt= 0.0000 0.0000 0.4000 (reduced
coord)
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kpt# 36, nband= 24, wtk= 0.02222, kpt= 0.1667 0.0000 0.4000 (reduced
coord)
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kpt# 37, nband= 24, wtk= 0.02222, kpt= 0.3333 0.0000 0.4000 (reduced
coord)
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kpt# 38, nband= 24, wtk= 0.02222, kpt= 0.5000 0.0000 0.4000 (reduced
coord)
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kpt# 39, nband= 24, wtk= 0.02222, kpt= -0.3333 0.0000 0.4000 (reduced
coord)
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kpt# 40, nband= 24, wtk= 0.02222, kpt= -0.1667 0.0000 0.4000 (reduced
coord)
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kpt# 41, nband= 24, wtk= 0.01111, kpt= 0.1667 0.1667 0.4000 (reduced
coord)
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kpt# 42, nband= 24, wtk= 0.02222, kpt= 0.3333 0.1667 0.4000 (reduced
coord)
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kpt# 43, nband= 24, wtk= 0.02222, kpt= 0.5000 0.1667 0.4000 (reduced
coord)
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kpt# 44, nband= 24, wtk= 0.02222, kpt= -0.3333 0.1667 0.4000 (reduced
coord)
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kpt# 45, nband= 24, wtk= 0.02222, kpt= -0.1667 0.1667 0.4000 (reduced
coord)
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kpt# 46, nband= 24, wtk= 0.01111, kpt= 0.3333 0.3333 0.4000 (reduced
coord)
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kpt# 47, nband= 24, wtk= 0.02222, kpt= 0.5000 0.3333 0.4000 (reduced
coord)
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0.04982
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kpt# 48, nband= 24, wtk= 0.02222, kpt= -0.3333 0.3333 0.4000 (reduced
coord)
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0.23065
kpt# 49, nband= 24, wtk= 0.02222, kpt= -0.1667 0.3333 0.4000 (reduced
coord)
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kpt# 50, nband= 24, wtk= 0.01111, kpt= 0.5000 0.5000 0.4000 (reduced
coord)
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0.17240
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0.23793
prteigrs : prtvol=0 or 1, do not print more k-points.

Total charge density [el/Bohr^3]
, Maximum= 9.8671E-01 at reduced coord. 0.2222 0.5833 0.9861
,Next maximum= 9.8671E-01 at reduced coord. 0.2778 0.5139 0.9167
, Minimum= 1.3058E-03 at reduced coord. 0.1528 0.1528 0.1389
,Next minimum= 1.3058E-03 at reduced coord. 0.1528 0.1389 0.1528

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

Kinetic energy = 7.25470185197853E+01
Hartree energy = 2.72535441240760E+01
XC energy = -2.50320116142548E+01
Ewald energy = -8.71899031497801E+01
PspCore energy = 9.24672424799550E-01
Loc. psp. energy= -8.94523027271650E+01
NL psp energy= -3.99917470809405E+00
>>>>>>>>> Etotal= -1.04948157130633E+02

Other information on the energy :
Total energy(eV)= -2.85578458908125E+03 ; Band energy (Ha)=
1.0500607451E+00
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.85785143E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.85785143E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.79245844E-06 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= 9.0543E-03
GPa]
- sigma(1 1)= -8.40808779E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.40808779E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.40998971E-01 sigma(2 1)= 0.00000000E+00

================================================================================
== DATASET 2
==================================================================

mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 5.2482352 0.0000000 8.2730211 G(1)= 0.1270268 0.0000000
0.0402916
R(2)= -2.6241176 4.5451050 8.2730211 G(2)= -0.0635134 0.1100085
0.0402916
R(3)= -2.6241176 -4.5451050 8.2730211 G(3)= -0.0635134 -0.1100085
0.0402916
Unit cell volume ucvol= 5.9202848E+02 bohr^3
Angles (23,13,12)= 5.52800000E+01 5.52800000E+01 5.52800000E+01 degrees
setup1 : take into account q-point for computing boxcut.

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 53.287 => boxcut(ratio)= 2.23688

getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 66.656385 Hartrees makes boxcut=2

--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file corundum_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 5486, make ikpt,npw=
1 10971
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
2 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
3 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 4 5498, make ikpt,npw=
4 10996
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
5 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 5 10974, make ikpt,npw=
6 10974
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
7 11000
-P-0000 - newkpt: read input wf with ikpt,npw= 7 11020, make ikpt,npw=
8 11020
-P-0000 - newkpt: read input wf with ikpt,npw= 8 10999, make ikpt,npw=
9 10999
-P-0000 - newkpt: read input wf with ikpt,npw= 9 10993, make ikpt,npw=
10 10993
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
11 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
12 11000

==> initialize data related to q vector <==

The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 11
2) idir= 2 ipert= 11
3) idir= 3 ipert= 11

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

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.

--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file corundum_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 5486, make ikpt,npw=
1 10971
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
2 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
3 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 4 5498, make ikpt,npw=
4 10996
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
5 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 5 10974, make ikpt,npw=
6 10974
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
7 11000
-P-0000 - newkpt: read input wf with ikpt,npw= 7 11020, make ikpt,npw=
8 11020
-P-0000 - newkpt: read input wf with ikpt,npw= 8 10999, make ikpt,npw=
9 10999
-P-0000 - newkpt: read input wf with ikpt,npw= 9 10993, make ikpt,npw=
10 10993
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
11 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
12 11000

--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file corundum_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 5486, make ikpt,npw=
1 10971
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
2 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
3 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 4 5498, make ikpt,npw=
4 10996
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
5 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 5 10974, make ikpt,npw=
6 10974
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
7 11000
-P-0000 - newkpt: read input wf with ikpt,npw= 7 11020, make ikpt,npw=
8 11020
-P-0000 - newkpt: read input wf with ikpt,npw= 8 10999, make ikpt,npw=
9 10999
-P-0000 - newkpt: read input wf with ikpt,npw= 9 10993, make ikpt,npw=
10 10993
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
11 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
12 11000

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 10971 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 10983 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 10998 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 10996 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 10983 for ikpt= 5 by node 0
P newkpt: treating 24 bands with npw= 10974 for ikpt= 6 by node 0
P newkpt: treating 24 bands with npw= 11000 for ikpt= 7 by node 0
P newkpt: treating 24 bands with npw= 11020 for ikpt= 8 by node 0
P newkpt: treating 24 bands with npw= 10999 for ikpt= 9 by node 0
P newkpt: treating 24 bands with npw= 10993 for ikpt= 10 by node 0
P newkpt: treating 24 bands with npw= 10998 for ikpt= 11 by node 0
P newkpt: treating 12 bands with npw= 11000 for ikpt= 12 by node 1
P newkpt: treating 24 bands with npw= 10983 for ikpt= 13 by node 1
P newkpt: treating 24 bands with npw= 11000 for ikpt= 14 by node 1
P newkpt: treating 24 bands with npw= 11011 for ikpt= 15 by node 1
P newkpt: treating 24 bands with npw= 10999 for ikpt= 16 by node 1
P newkpt: treating 24 bands with npw= 10996 for ikpt= 17 by node 1
P newkpt: treating 24 bands with npw= 11020 for ikpt= 18 by node 1
P newkpt: treating 24 bands with npw= 11000 for ikpt= 19 by node 1
P newkpt: treating 24 bands with npw= 10984 for ikpt= 20 by node 1
P newkpt: treating 24 bands with npw= 10990 for ikpt= 21 by node 1
P newkpt: treating 24 bands with npw= 10979 for ikpt= 22 by node 1
P newkpt: treating 24 bands with npw= 10997 for ikpt= 23 by node 1
P newkpt: treating 24 bands with npw= 11018 for ikpt= 24 by node 2
P newkpt: treating 24 bands with npw= 10996 for ikpt= 25 by node 2
P newkpt: treating 24 bands with npw= 10994 for ikpt= 26 by node 2
P newkpt: treating 24 bands with npw= 10979 for ikpt= 27 by node 2
P newkpt: treating 24 bands with npw= 10955 for ikpt= 28 by node 2
P newkpt: treating 24 bands with npw= 10966 for ikpt= 29 by node 2
P newkpt: treating 24 bands with npw= 11015 for ikpt= 30 by node 2
P newkpt: treating 24 bands with npw= 11019 for ikpt= 31 by node 2
P newkpt: treating 24 bands with npw= 10992 for ikpt= 32 by node 2
P newkpt: treating 24 bands with npw= 10997 for ikpt= 33 by node 2
P newkpt: treating 24 bands with npw= 10966 for ikpt= 34 by node 2
P newkpt: treating 12 bands with npw= 10970 for ikpt= 35 by node 3
P newkpt: treating 24 bands with npw= 11006 for ikpt= 36 by node 3
P newkpt: treating 24 bands with npw= 11030 for ikpt= 37 by node 3
P newkpt: treating 24 bands with npw= 10993 for ikpt= 38 by node 3
P newkpt: treating 24 bands with npw= 11018 for ikpt= 39 by node 3
P newkpt: treating 24 bands with npw= 11015 for ikpt= 40 by node 3
P newkpt: treating 24 bands with npw= 11006 for ikpt= 41 by node 3
P newkpt: treating 24 bands with npw= 10997 for ikpt= 42 by node 3
P newkpt: treating 24 bands with npw= 11014 for ikpt= 43 by node 3
P newkpt: treating 24 bands with npw= 11012 for ikpt= 44 by node 3
P newkpt: treating 24 bands with npw= 10996 for ikpt= 45 by node 3
P newkpt: treating 24 bands with npw= 11019 for ikpt= 46 by node 3
P newkpt: treating 24 bands with npw= 11030 for ikpt= 47 by node 4
P newkpt: treating 24 bands with npw= 11014 for ikpt= 48 by node 4
P newkpt: treating 24 bands with npw= 11012 for ikpt= 49 by node 4
P newkpt: treating 24 bands with npw= 11006 for ikpt= 50 by node 4
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -33.894700506451 -3.389E+01 1.962E+03 0.000E+00
ETOT 2 -33.940120234054 -4.542E-02 4.449E-01 0.000E+00
ETOT 3 -33.940293771234 -1.735E-04 5.709E-03 0.000E+00
ETOT 4 -33.940294939056 -1.168E-06 3.693E-05 0.000E+00
ETOT 5 -33.940294949104 -1.005E-08 1.444E-07 0.000E+00
ETOT 6 -33.940294949205 -1.009E-10 1.035E-09 0.000E+00
ETOT 7 -33.940294949206 -1.144E-12 3.318E-12 0.000E+00
ETOT 8 -33.940294949206 -2.842E-14 2.488E-14 0.000E+00
ETOT 9 -33.940294949206 -4.263E-14 6.989E-17 0.000E+00
ETOT 10 -33.940294949206 2.842E-14 5.897E-19 0.000E+00
ETOT 11 -33.940294949206 2.132E-14 1.155E-20 0.000E+00
ETOT 12 -33.940294949206 0.000E+00 9.967E-21 0.000E+00

At SCF step 12 max residual= 9.97E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================

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

Mean square residual over all n,k,spin= 3.3476E-21; max= 9.9669E-21
0.0000 0.0000 0.0000 1 9.31139E-21 kpt; spin; max resid(k); each
band:
9.19E-21 3.65E-21 4.99E-21 5.88E-21 8.00E-22 5.10E-21 2.89E-21 1.75E-21
2.84E-21 9.31E-21 7.28E-21 1.09E-21 4.33E-21 4.91E-21 3.63E-21 1.42E-21
5.98E-21 3.82E-21 2.68E-21 7.14E-21 3.35E-21 4.49E-21 6.79E-21 5.73E-21
0.1667 0.0000 0.0000 1 9.64727E-21 kpt; spin; max resid(k); each
band:
3.10E-21 5.85E-21 4.40E-22 8.89E-22 3.66E-21 8.33E-22 2.03E-21 1.55E-21
6.64E-21 2.85E-21 9.22E-21 4.59E-22 4.98E-22 9.12E-21 7.23E-22 7.68E-21
6.75E-21 8.20E-21 9.51E-21 1.37E-21 9.65E-21 5.39E-21 5.11E-23 8.41E-21
0.3333 0.0000 0.0000 1 7.79987E-21 kpt; spin; max resid(k); each
band:
2.77E-21 1.68E-21 8.35E-22 5.50E-22 7.28E-21 8.48E-22 2.57E-21 5.74E-21
7.60E-21 4.20E-21 2.91E-21 4.09E-21 4.39E-21 6.68E-22 5.97E-21 4.44E-22
7.80E-21 3.08E-21 7.51E-21 4.10E-22 2.34E-21 2.54E-21 3.56E-21 2.83E-21
0.5000 0.0000 0.0000 1 9.86490E-21 kpt; spin; max resid(k); each
band:
6.35E-22 6.35E-22 9.62E-21 9.62E-21 6.47E-21 6.47E-21 3.96E-21 3.96E-21
9.86E-21 9.86E-21 8.61E-21 8.61E-21 4.74E-22 4.74E-22 1.62E-21 1.62E-21
2.55E-21 2.55E-21 1.16E-21 1.16E-21 7.57E-21 7.57E-21 4.72E-21 4.72E-21
0.0000 0.1667 0.0000 1 7.53494E-21 kpt; spin; max resid(k); each
band:
1.64E-21 6.05E-21 4.96E-22 5.52E-21 3.37E-21 4.18E-21 6.09E-21 2.92E-21
7.53E-21 6.71E-22 1.22E-21 1.54E-21 6.30E-22 7.97E-22 3.33E-21 4.23E-21
4.47E-21 9.01E-22 2.56E-21 3.35E-21 5.87E-21 3.66E-21 4.38E-21 3.31E-21
0.1667 0.1667 0.0000 1 9.17796E-21 kpt; spin; max resid(k); each
band:
2.85E-21 6.80E-21 4.56E-22 9.13E-21 2.78E-21 2.54E-21 9.18E-21 2.50E-21
9.18E-21 1.46E-21 1.04E-21 5.58E-21 6.70E-22 1.04E-21 9.03E-22 7.76E-22
1.50E-21 5.06E-22 1.18E-21 5.31E-21 4.66E-21 6.65E-22 3.63E-21 3.60E-21
0.3333 0.1667 0.0000 1 8.44792E-21 kpt; spin; max resid(k); each
band:
5.82E-21 6.97E-22 7.14E-21 1.98E-21 5.65E-21 8.45E-21 4.37E-21 3.39E-21
2.61E-21 9.19E-22 1.90E-21 5.86E-21 5.20E-21 5.82E-21 3.00E-21 6.62E-22
1.20E-21 3.55E-21 3.85E-21 4.95E-21 1.54E-21 1.04E-21 7.09E-21 5.13E-21
0.5000 0.1667 0.0000 1 9.44866E-21 kpt; spin; max resid(k); each
band:
1.39E-21 6.93E-22 5.23E-21 4.59E-21 7.08E-22 4.51E-22 7.62E-21 9.45E-21
5.55E-22 6.68E-21 6.53E-21 4.28E-22 1.41E-21 1.51E-21 2.49E-21 1.42E-22
1.58E-21 3.24E-21 5.65E-22 1.70E-21 7.18E-22 9.33E-21 1.45E-21 2.59E-21
-0.3333 0.1667 0.0000 1 9.90190E-21 kpt; spin; max resid(k); each
band:
2.20E-21 7.39E-22 5.52E-21 2.98E-21 8.15E-21 6.82E-22 1.92E-21 8.60E-21
9.90E-21 4.65E-22 2.31E-21 8.28E-21 4.35E-21 4.21E-21 9.64E-22 5.69E-22
6.02E-21 7.59E-22 1.95E-21 4.25E-21 5.23E-21 6.62E-22 3.68E-21 6.63E-21
-0.1667 0.1667 0.0000 1 9.70420E-21 kpt; spin; max resid(k); each
band:
3.22E-21 5.41E-22 5.02E-21 1.43E-21 1.95E-21 3.95E-21 2.77E-21 8.07E-22
5.32E-21 3.96E-21 4.71E-21 6.25E-21 6.54E-21 2.64E-21 3.03E-22 1.53E-21
2.07E-21 4.92E-21 9.51E-21 8.72E-21 2.08E-21 8.14E-21 7.57E-21 9.70E-21
0.0000 0.3333 0.0000 1 7.21729E-21 kpt; spin; max resid(k); each
band:
1.54E-21 7.46E-22 7.22E-21 4.04E-21 4.47E-21 2.29E-21 5.40E-21 2.22E-21
9.98E-22 4.21E-22 8.22E-22 4.44E-22 2.12E-21 1.37E-21 4.87E-21 4.09E-21
5.31E-22 7.05E-21 1.72E-21 6.42E-22 4.32E-21 2.92E-21 6.56E-21 2.93E-21
0.1667 0.3333 0.0000 1 8.45972E-21 kpt; spin; max resid(k); each
band:
1.55E-21 4.63E-21 4.57E-22 8.46E-21 2.13E-21 2.85E-21 2.61E-21 4.16E-21
4.17E-21 4.77E-22 7.71E-22 5.97E-21 2.93E-21 3.56E-22 1.52E-21 6.58E-21
2.30E-21 9.08E-22 3.87E-21 8.05E-21 3.09E-21 3.01E-21 4.35E-21 3.97E-21
0.3333 0.3333 0.0000 1 9.71513E-21 kpt; spin; max resid(k); each
band:
4.01E-21 3.41E-21 9.72E-21 4.98E-22 2.33E-21 9.39E-22 4.90E-21 8.01E-21
6.07E-22 7.76E-21 7.87E-22 2.37E-22 7.83E-21 9.09E-21 5.49E-21 3.76E-21
5.74E-22 8.97E-22 3.16E-21 7.71E-22 9.87E-23 3.61E-21 2.52E-21 9.11E-22
0.5000 0.3333 0.0000 1 8.30974E-21 kpt; spin; max resid(k); each
band:
1.73E-21 6.64E-22 7.34E-22 2.61E-22 6.38E-22 6.26E-22 4.79E-21 6.10E-21
1.37E-21 1.97E-21 2.02E-22 4.09E-22 8.41E-22 1.13E-21 1.61E-21 1.52E-22
4.80E-21 1.39E-21 8.31E-21 2.97E-21 6.45E-21 7.09E-21 1.16E-21 8.29E-22
-0.3333 0.3333 0.0000 1 9.88067E-21 kpt; spin; max resid(k); each
band:
1.01E-21 8.71E-22 9.88E-21 2.30E-21 3.32E-21 8.17E-21 3.02E-21 1.97E-21
5.64E-21 1.15E-21 2.23E-21 8.25E-21 1.08E-21 3.01E-21 1.26E-21 5.16E-21
6.94E-22 1.13E-21 3.01E-21 6.38E-21 8.82E-21 5.34E-21 3.48E-21 5.90E-21
-0.1667 0.3333 0.0000 1 9.94790E-21 kpt; spin; max resid(k); each
band:
2.05E-21 8.35E-22 6.62E-21 3.56E-21 3.66E-21 7.45E-22 9.70E-21 5.49E-21
8.03E-21 6.94E-22 5.59E-21 7.32E-21 7.13E-22 5.36E-21 3.32E-21 9.46E-22
6.01E-22 7.51E-22 2.64E-21 5.39E-21 7.59E-21 9.95E-21 4.20E-21 1.62E-21
0.0000 0.5000 0.0000 1 9.50874E-21 kpt; spin; max resid(k); each
band:
9.50E-21 8.53E-21 4.75E-21 2.62E-21 6.41E-22 3.07E-21 6.67E-21 4.00E-21
4.38E-21 1.82E-21 4.30E-21 4.37E-22 7.56E-22 9.51E-21 2.69E-21 3.13E-21
3.13E-21 8.85E-22 1.42E-21 2.38E-22 7.03E-21 1.63E-22 2.92E-21 6.24E-21
0.1667 0.5000 0.0000 1 6.96374E-21 kpt; spin; max resid(k); each
band:
2.86E-21 1.78E-21 8.88E-22 4.57E-21 3.53E-22 1.79E-21 3.85E-21 2.32E-21
6.19E-21 9.66E-22 3.31E-22 1.76E-21 1.13E-22 7.37E-22 1.06E-22 1.20E-22
3.88E-22 1.03E-21 1.11E-22 6.29E-21 1.31E-22 6.96E-21 5.30E-21 1.21E-21
0.3333 0.5000 0.0000 1 7.51037E-21 kpt; spin; max resid(k); each
band:
1.72E-21 4.26E-22 5.32E-22 6.51E-21 5.28E-21 8.64E-22 4.77E-21 3.26E-21
4.75E-21 6.26E-21 4.14E-21 1.05E-22 5.43E-22 6.93E-21 1.40E-21 8.09E-23
1.87E-21 7.51E-21 1.82E-21 4.10E-21 4.57E-21 5.34E-21 3.05E-21 2.97E-22
0.5000 0.5000 0.0000 1 9.27865E-21 kpt; spin; max resid(k); each
band:
8.45E-21 6.18E-21 8.43E-22 7.75E-21 6.74E-21 6.64E-21 3.11E-21 2.95E-21
9.28E-21 4.89E-21 7.24E-21 9.05E-23 1.42E-21 6.78E-21 7.51E-21 1.05E-21
1.75E-22 5.80E-22 4.98E-21 3.60E-21 6.84E-21 6.51E-21 7.32E-21 5.14E-21
0.0000 0.0000 0.2000 1 8.40660E-21 kpt; spin; max resid(k); each
band:
1.74E-21 6.74E-21 4.73E-22 5.98E-21 3.46E-21 3.92E-21 6.54E-21 4.75E-21
6.26E-21 1.55E-21 1.85E-21 4.64E-21 1.08E-21 3.54E-21 2.27E-21 2.52E-21
2.00E-21 1.19E-21 1.30E-21 8.22E-22 4.99E-21 2.05E-21 2.70E-21 8.41E-21
0.1667 0.0000 0.2000 1 9.73056E-21 kpt; spin; max resid(k); each
band:
2.55E-21 4.41E-21 4.50E-22 8.04E-21 3.01E-21 2.72E-21 9.55E-21 9.73E-21
8.35E-21 1.85E-21 1.77E-21 3.67E-21 9.94E-22 1.48E-21 1.08E-21 5.74E-22
6.94E-21 2.20E-22 6.95E-22 1.41E-21 4.55E-21 4.89E-21 3.02E-21 2.74E-21
0.3333 0.0000 0.2000 1 9.25461E-21 kpt; spin; max resid(k); each
band:
6.25E-21 6.33E-22 8.40E-21 2.51E-21 6.87E-21 7.80E-21 4.22E-21 1.49E-21
3.98E-21 1.32E-21 1.96E-21 9.25E-21 5.61E-21 8.70E-21 6.69E-21 3.13E-22
1.55E-21 1.03E-21 9.20E-21 8.52E-21 9.47E-22 1.38E-21 3.66E-21 6.33E-21
0.5000 0.0000 0.2000 1 9.63750E-21 kpt; spin; max resid(k); each
band:
1.47E-21 7.05E-22 4.58E-21 5.46E-21 7.51E-22 5.37E-22 9.40E-21 2.28E-21
4.73E-21 8.45E-22 6.54E-21 4.06E-22 1.42E-21 1.54E-21 4.36E-21 9.29E-21
1.22E-21 6.71E-21 5.37E-21 9.64E-21 9.40E-21 3.29E-21 1.43E-21 1.30E-21
-0.3333 0.0000 0.2000 1 7.42991E-21 kpt; spin; max resid(k); each
band:
1.97E-21 8.23E-22 7.43E-21 2.84E-21 1.96E-21 5.51E-22 2.06E-21 1.81E-21
2.16E-21 7.30E-22 4.05E-21 3.85E-21 2.53E-21 4.03E-21 2.89E-21 4.95E-22
1.57E-21 9.28E-22 2.35E-21 5.36E-21 5.50E-21 5.34E-21 1.70E-21 4.26E-21
-0.1667 0.0000 0.2000 1 9.81956E-21 kpt; spin; max resid(k); each
band:
3.28E-21 5.59E-22 9.82E-21 1.50E-21 1.80E-21 3.65E-21 2.68E-21 2.56E-21
7.18E-21 5.60E-21 6.80E-22 9.09E-21 6.17E-21 6.90E-21 7.07E-21 8.49E-22
2.94E-21 4.92E-21 4.31E-21 3.33E-21 1.83E-21 2.78E-21 8.71E-21 8.46E-21
0.0000 0.1667 0.2000 1 9.66077E-21 kpt; spin; max resid(k); each
band:
6.06E-21 6.15E-21 5.49E-21 2.16E-21 2.54E-21 2.71E-21 7.94E-21 3.10E-21
3.94E-21 1.57E-21 7.02E-22 3.97E-22 1.97E-21 9.17E-22 1.32E-21 2.50E-22
1.05E-21 3.95E-22 7.52E-22 5.44E-21 2.39E-21 7.90E-21 8.53E-21 9.66E-21
0.1667 0.1667 0.2000 1 9.92240E-21 kpt; spin; max resid(k); each
band:
1.45E-21 6.05E-21 6.27E-21 5.34E-21 4.05E-21 4.44E-21 5.62E-21 2.84E-21
6.36E-21 9.92E-21 8.97E-21 4.72E-21 2.40E-21 4.50E-21 2.66E-21 9.78E-21
1.48E-21 4.50E-21 3.11E-21 8.57E-22 7.82E-21 8.90E-21 4.08E-21 3.02E-21
0.3333 0.1667 0.2000 1 9.05594E-21 kpt; spin; max resid(k); each
band:
7.42E-21 6.00E-21 8.70E-21 1.63E-21 1.99E-21 8.08E-22 3.60E-21 9.68E-22
3.95E-21 6.01E-22 6.61E-22 4.47E-22 4.87E-21 3.92E-21 3.81E-21 9.81E-22
2.24E-21 1.41E-21 4.62E-21 8.90E-21 3.10E-21 4.62E-21 9.06E-21 8.48E-21
0.5000 0.1667 0.2000 1 9.27028E-21 kpt; spin; max resid(k); each
band:
5.76E-21 4.38E-22 6.26E-21 4.25E-21 4.27E-21 9.27E-21 2.41E-21 4.03E-21
6.44E-21 1.02E-22 2.08E-21 2.09E-22 1.97E-21 3.99E-21 1.29E-21 4.34E-21
2.78E-21 7.34E-21 8.06E-21 8.16E-21 3.42E-21 5.73E-21 8.34E-21 1.40E-21
-0.3333 0.1667 0.2000 1 8.11655E-21 kpt; spin; max resid(k); each
band:
1.72E-21 1.19E-21 2.21E-21 3.21E-21 2.13E-21 8.86E-22 7.23E-21 6.50E-21
8.66E-22 1.00E-22 3.66E-22 1.34E-21 7.22E-22 1.24E-21 8.74E-22 2.07E-22
2.87E-22 3.92E-21 2.44E-21 6.95E-22 1.09E-21 5.38E-21 2.13E-21 8.12E-21
-0.1667 0.1667 0.2000 1 9.25771E-21 kpt; spin; max resid(k); each
band:
2.57E-21 9.26E-21 1.12E-21 3.80E-21 1.45E-21 1.86E-21 8.18E-21 7.04E-21
3.48E-21 8.54E-21 1.53E-21 6.85E-21 7.20E-22 9.15E-21 2.85E-21 2.26E-21
8.61E-21 7.85E-21 5.29E-21 2.40E-21 4.38E-22 8.34E-22 2.16E-21 6.85E-21
0.0000 0.3333 0.2000 1 8.95016E-21 kpt; spin; max resid(k); each
band:
5.20E-21 6.65E-22 8.05E-21 5.60E-21 5.70E-21 3.19E-21 3.45E-21 8.95E-21
1.03E-21 9.00E-22 8.45E-22 6.99E-21 2.01E-21 3.15E-21 7.36E-21 6.47E-22
1.69E-21 8.90E-21 5.09E-21 3.62E-21 1.13E-21 1.61E-21 4.36E-21 2.29E-21
0.1667 0.3333 0.2000 1 9.62910E-21 kpt; spin; max resid(k); each
band:
1.95E-21 8.07E-21 4.68E-22 6.28E-21 3.86E-21 3.46E-21 7.78E-21 3.72E-21
4.26E-21 1.62E-21 2.19E-21 2.63E-22 8.10E-21 1.55E-21 2.12E-21 2.89E-22
8.84E-21 5.93E-21 7.27E-22 4.20E-22 9.63E-21 2.41E-21 3.81E-21 5.59E-21
0.3333 0.3333 0.2000 1 9.74966E-21 kpt; spin; max resid(k); each
band:
8.34E-21 3.30E-21 4.31E-22 4.03E-21 2.52E-21 1.64E-21 6.67E-21 4.52E-21
8.67E-21 3.63E-21 7.04E-21 2.58E-22 4.60E-22 2.35E-22 3.10E-21 5.64E-22
7.21E-21 9.75E-21 7.76E-21 4.54E-22 5.69E-21 2.47E-21 8.89E-21 2.85E-21
0.5000 0.3333 0.2000 1 9.40230E-21 kpt; spin; max resid(k); each
band:
9.13E-21 1.65E-21 7.59E-22 5.13E-22 1.41E-21 7.54E-22 6.05E-21 4.64E-21
1.39E-21 6.66E-21 4.67E-21 3.50E-22 9.52E-22 2.42E-21 4.70E-21 3.13E-21
5.20E-22 2.75E-22 1.19E-21 9.24E-21 9.40E-21 1.02E-21 7.91E-22 2.89E-21
-0.3333 0.3333 0.2000 1 9.90102E-21 kpt; spin; max resid(k); each
band:
1.85E-21 6.75E-22 4.41E-22 5.48E-21 2.97E-21 1.31E-21 9.90E-21 2.20E-21
5.34E-21 1.56E-22 1.95E-22 8.16E-21 1.86E-21 2.34E-22 4.52E-21 2.68E-22
1.66E-22 6.05E-22 1.38E-21 1.45E-21 3.57E-21 3.31E-21 1.04E-21 2.81E-21
-0.1667 0.3333 0.2000 1 9.31699E-21 kpt; spin; max resid(k); each
band:
2.19E-21 7.20E-22 5.82E-21 6.57E-21 1.18E-21 1.38E-21 6.29E-21 3.36E-21
1.48E-21 9.32E-21 4.86E-21 1.89E-22 4.55E-21 3.15E-22 1.67E-21 9.28E-21
2.36E-21 1.19E-21 8.72E-22 1.85E-21 2.62E-21 9.43E-22 2.08E-21 2.39E-21
0.0000 0.5000 0.2000 1 9.28870E-21 kpt; spin; max resid(k); each
band:
1.38E-21 7.95E-22 8.12E-21 7.57E-21 2.50E-21 2.35E-21 2.66E-21 3.10E-21
3.51E-21 1.06E-21 4.51E-21 7.92E-21 1.54E-21 1.57E-21 5.52E-21 7.08E-23
6.56E-22 3.54E-21 1.23E-21 2.29E-21 9.29E-21 6.98E-22 5.92E-21 1.16E-21
0.1667 0.5000 0.2000 1 9.45479E-21 kpt; spin; max resid(k); each
band:
2.55E-21 1.20E-21 6.86E-22 3.69E-21 5.86E-21 1.82E-21 9.45E-21 3.05E-21
1.04E-21 1.32E-22 9.04E-21 1.56E-22 2.90E-21 7.38E-21 6.65E-21 3.16E-21
8.34E-22 7.43E-21 3.13E-21 4.26E-22 3.63E-21 1.38E-21 1.26E-21 6.13E-21
0.3333 0.5000 0.2000 1 9.01209E-21 kpt; spin; max resid(k); each
band:
2.89E-21 8.06E-21 7.58E-22 6.60E-21 6.09E-21 1.71E-21 2.79E-21 1.18E-21
1.32E-21 3.21E-21 5.57E-21 9.01E-21 5.90E-22 4.06E-21 5.28E-22 1.60E-21
2.94E-22 1.08E-21 2.63E-21 3.45E-21 8.26E-22 8.99E-22 1.69E-21 3.19E-21
0.5000 0.5000 0.2000 1 9.95604E-21 kpt; spin; max resid(k); each
band:
9.57E-21 6.71E-21 5.18E-22 4.64E-22 1.09E-21 1.89E-21 1.09E-21 5.51E-21
2.19E-21 5.88E-22 7.78E-21 7.36E-22 7.09E-22 5.49E-21 7.68E-21 5.09E-21
7.03E-22 4.43E-22 3.49E-21 4.78E-21 2.31E-22 6.16E-22 9.96E-21 6.69E-21
-0.3333 0.5000 0.2000 1 7.64579E-21 kpt; spin; max resid(k); each
band:
1.15E-22 1.56E-23 4.24E-23 2.46E-21 5.49E-21 1.73E-21 7.65E-21 4.20E-22
1.48E-21 2.58E-22 5.74E-22 7.84E-23 2.50E-22 1.54E-21 6.61E-22 9.57E-23
5.19E-21 5.84E-22 5.46E-21 2.41E-23 1.16E-22 1.48E-21 4.65E-22 1.13E-21
-0.1667 0.5000 0.2000 1 7.82884E-21 kpt; spin; max resid(k); each
band:
7.32E-22 7.86E-22 5.24E-22 7.83E-21 6.87E-22 2.03E-21 1.93E-21 4.04E-21
1.22E-21 4.56E-21 3.74E-21 4.84E-21 3.89E-22 7.87E-22 1.42E-22 5.88E-21
4.69E-22 2.63E-21 3.78E-21 2.39E-21 6.03E-22 1.87E-21 2.41E-21 1.52E-21
0.0000 -0.3333 0.2000 1 9.86557E-21 kpt; spin; max resid(k); each
band:
1.02E-21 8.20E-22 9.87E-21 3.11E-21 1.66E-21 2.29E-21 1.57E-21 2.81E-21
5.24E-21 2.85E-21 3.17E-21 6.25E-22 9.69E-21 2.99E-21 4.44E-21 3.76E-22
2.58E-21 2.97E-21 1.51E-21 2.08E-21 6.64E-21 1.94E-21 5.99E-21 7.57E-21
0.1667 -0.3333 0.2000 1 9.87038E-21 kpt; spin; max resid(k); each
band:
3.71E-21 9.78E-22 9.87E-21 3.16E-22 2.31E-21 3.55E-21 6.13E-21 6.07E-21
8.06E-21 3.32E-21 3.19E-22 5.95E-22 1.11E-21 3.29E-21 4.82E-21 7.90E-21
4.27E-22 5.76E-22 3.26E-21 2.46E-21 3.90E-21 4.51E-22 1.83E-21 2.89E-21
0.3333 -0.3333 0.2000 1 7.44425E-21 kpt; spin; max resid(k); each
band:
1.57E-21 1.10E-21 1.33E-21 7.66E-22 4.20E-22 2.00E-21 2.23E-21 5.63E-22
2.27E-22 7.44E-21 3.70E-22 1.49E-22 2.98E-22 2.17E-21 2.12E-23 1.59E-21
9.65E-22 7.39E-22 9.86E-22 1.24E-21 2.09E-21 2.93E-21 3.14E-21 2.36E-21
0.5000 -0.3333 0.2000 1 9.66532E-21 kpt; spin; max resid(k); each
band:
3.67E-21 1.43E-21 1.25E-21 5.90E-22 8.94E-22 2.11E-21 3.43E-21 5.30E-21
1.60E-21 9.61E-21 2.35E-22 2.14E-22 5.41E-21 7.70E-22 9.67E-21 3.37E-22
8.09E-22 8.42E-22 3.01E-21 5.86E-22 1.84E-21 1.01E-21 1.82E-21 2.93E-21
-0.3333 -0.3333 0.2000 1 9.21844E-21 kpt; spin; max resid(k); each
band:
1.58E-21 4.73E-21 5.96E-22 7.37E-21 8.69E-22 8.26E-21 9.22E-21 7.32E-21
2.20E-21 5.06E-21 8.49E-21 7.15E-21 2.69E-21 3.64E-21 5.96E-22 1.41E-21
4.67E-21 1.70E-21 3.52E-21 5.23E-21 5.21E-21 1.51E-21 5.71E-21 5.52E-21
-0.1667 -0.3333 0.2000 1 8.23664E-21 kpt; spin; max resid(k); each
band:
1.36E-21 9.45E-22 8.24E-21 6.83E-21 4.96E-21 2.94E-21 2.22E-21 6.16E-21
1.01E-21 3.93E-21 5.77E-21 9.60E-23 1.29E-21 2.94E-22 1.12E-22 3.39E-22
3.79E-22 4.05E-22 5.25E-21 2.94E-21 2.11E-21 2.08E-21 3.44E-22 6.34E-21
outwf : prtvol=0 or 1, do not print more k-points.

loper3 : ek2= 6.7306199479E+01
f-sum rule ratio= 1.0042373336E+00 (note : ecutsm/=0)
prteigrs : about to open file tmp_1WF1_P-0000_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 92 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.00556, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 2, nband= 24, wtk= 0.01111, kpt= 0.1667 0.0000 0.0000 (reduced
coord)
0.06013 -0.05075 -0.01148 -0.00866 -0.02662 -0.00655 0.05687
-0.02376
-0.07249 -0.07725 0.17164 0.02412 0.22011 0.18412 0.07907
-0.13152
-0.10088 -0.00267 -0.01899 -0.20833 -0.04427 -0.05286 -0.02180
-0.01889
kpt# 3, nband= 24, wtk= 0.01111, kpt= 0.3333 0.0000 0.0000 (reduced
coord)
0.11033 -0.12743 0.00042 0.02633 -0.03141 -0.02189 0.02062
-0.08538
0.13791 0.01275 0.13816 0.13718 -0.17887 0.14991 -0.08545
-0.16023
-0.00294 0.15115 -0.05641 0.00397 -0.04648 -0.04936 -0.02621
-0.02860
kpt# 4, nband= 24, wtk= 0.00556, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 5, nband= 24, wtk= 0.01111, kpt= 0.0000 0.1667 0.0000 (reduced
coord)
-0.02159 0.01154 -0.00494 0.01585 0.00171 0.01270 -0.00543
0.02385
0.02481 0.04206 -0.08642 0.02865 -0.12292 -0.08052 -0.03948
-0.01118
0.07373 0.00089 0.01321 0.08812 0.03034 0.01326 0.00095
0.00153
kpt# 6, nband= 24, wtk= 0.01111, kpt= 0.1667 0.1667 0.0000 (reduced
coord)
0.03801 -0.01415 -0.02041 -0.00508 -0.03085 0.00262 0.05479
-0.01885
-0.00134 0.07037 -0.01520 0.00990 0.07952 0.09376 0.08496
-0.09378
-0.04619 -0.06031 -0.01394 -0.07147 -0.04206 -0.03077 -0.02441
-0.01320
kpt# 7, nband= 24, wtk= 0.01111, kpt= 0.3333 0.1667 0.0000 (reduced
coord)
0.09118 -0.09295 0.00331 0.00058 -0.04441 -0.00285 0.04509
0.05898
-0.04853 0.00444 0.10929 0.11410 -0.08646 0.08764 -0.03408
-0.13983
0.04450 0.06390 -0.00826 -0.07210 -0.01489 -0.02915 -0.02753
-0.03670
kpt# 8, nband= 24, wtk= 0.01111, kpt= 0.5000 0.1667 0.0000 (reduced
coord)
0.12582 -0.13070 -0.02842 0.02146 0.01655 -0.02051 -0.01591
-0.00317
0.14343 -0.08290 -0.02801 0.10773 0.02133 -0.22448 0.05714
0.08086
-0.04031 0.03686 0.00175 0.05733 -0.01679 -0.03193 -0.00442
0.00154
kpt# 9, nband= 24, wtk= 0.01111, kpt= -0.3333 0.1667 0.0000 (reduced
coord)
-0.11869 0.12453 -0.00257 0.03307 0.02547 -0.03204 -0.02220
0.01277
-0.14312 -0.00866 -0.13387 0.02466 0.18923 0.14986 -0.02189
0.03439
-0.08465 -0.04326 -0.02065 -0.08646 0.03021 0.04276 0.02779
0.03188
kpt# 10, nband= 24, wtk= 0.01111, kpt= -0.1667 0.1667 0.0000 (reduced
coord)
-0.07751 0.06371 0.03770 -0.02829 0.02937 0.02077 -0.06680
-0.01533
0.01434 0.01403 -0.01499 -0.13418 -0.19718 -0.03317 0.15104
-0.15692
0.13971 -0.01606 0.16406 0.03313 0.03387 0.01418 0.02684
0.01704
kpt# 11, nband= 24, wtk= 0.01111, kpt= 0.0000 0.3333 0.0000 (reduced
coord)
-0.03947 0.04393 0.01821 -0.03422 -0.00276 0.02971 0.01209
0.01260
-0.03145 0.01384 -0.05924 -0.01070 -0.01241 -0.08292 0.04394
0.05310
-0.01105 -0.04209 0.00596 0.03340 0.03429 0.00201 -0.00560
0.00796
kpt# 12, nband= 24, wtk= 0.01111, kpt= 0.1667 0.3333 0.0000 (reduced
coord)
0.01456 0.04081 -0.02911 -0.01027 -0.04293 0.01004 0.07059
-0.03848
0.09555 0.03817 -0.03127 -0.03681 -0.00052 -0.02429 0.01482
-0.05409
-0.00511 -0.00869 -0.02950 0.07013 -0.07110 0.00937 -0.02046
-0.01583
kpt# 13, nband= 24, wtk= 0.01111, kpt= 0.3333 0.3333 0.0000 (reduced
coord)
0.06448 -0.01174 -0.03501 -0.04489 -0.00630 0.00187 0.01168
0.05603
0.06449 0.01330 0.04845 0.04130 -0.03643 -0.05823 -0.06915
-0.03652
0.04394 0.07157 0.00828 -0.07094 -0.01814 -0.01322 -0.05208
-0.00247
kpt# 14, nband= 24, wtk= 0.01111, kpt= 0.5000 0.3333 0.0000 (reduced
coord)
0.09274 -0.09416 -0.04097 0.01875 0.00900 -0.00185 0.07262
0.03081
-0.01588 0.00427 -0.10263 0.02890 -0.04244 -0.07133 -0.00367
0.05578
0.03986 0.00027 0.00376 0.04136 0.07005 -0.01977 -0.02066
0.00846
kpt# 15, nband= 24, wtk= 0.01111, kpt= -0.3333 0.3333 0.0000 (reduced
coord)
-0.10797 0.05533 0.03625 0.03384 0.02198 -0.02330 -0.04853
-0.06712
-0.13354 0.08667 0.00021 -0.09305 0.14299 0.07569 0.02355
0.07057
-0.08692 0.01468 0.01003 0.03554 -0.09525 0.04694 0.04148
0.01175
kpt# 16, nband= 24, wtk= 0.01111, kpt= -0.1667 0.3333 0.0000 (reduced
coord)
-0.08538 0.02895 0.07001 0.03357 0.02479 -0.03846 -0.08643
-0.05404
-0.06441 -0.01317 -0.00096 0.10554 0.08190 0.04530 0.00481
0.04729
-0.07101 -0.03555 -0.00274 -0.06153 0.00268 0.01844 0.03113
0.00911
kpt# 17, nband= 24, wtk= 0.00556, kpt= 0.0000 0.5000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 18, nband= 24, wtk= 0.01111, kpt= 0.1667 0.5000 0.0000 (reduced
coord)
-0.00762 0.07681 -0.06333 -0.03746 -0.01651 0.02936 0.06883
0.12502
-0.07059 0.05706 -0.07097 -0.09096 0.02185 0.00359 -0.03367
-0.07789
0.06689 0.01757 -0.01682 -0.00128 0.03522 -0.00818 -0.01298
-0.02771
kpt# 19, nband= 24, wtk= 0.01111, kpt= 0.3333 0.5000 0.0000 (reduced
coord)
0.02645 0.07299 -0.07497 -0.03052 -0.01533 0.00489 -0.02541
0.01303
0.18182 0.03550 -0.01375 0.00129 -0.05400 -0.00665 -0.03718
-0.02107
-0.00396 -0.00685 -0.00651 -0.00789 -0.04174 -0.00364 -0.07572
0.01946
kpt# 20, nband= 24, wtk= 0.00556, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 21, nband= 24, wtk= 0.01111, kpt= 0.0000 0.0000 0.2000 (reduced
coord)
-0.02560 0.02108 -0.01348 0.01740 0.00134 0.01606 -0.00363
0.01426
0.02406 0.03464 -0.08323 0.01814 -0.12720 -0.03265 -0.08199
-0.01944
0.07863 0.01163 0.01399 0.10191 0.02644 0.00690 0.00195
0.00310
kpt# 22, nband= 24, wtk= 0.01111, kpt= 0.1667 0.0000 0.2000 (reduced
coord)
0.03333 -0.00711 -0.01623 -0.00709 -0.03230 0.00278 0.05234
-0.01569
0.03094 0.03969 0.00465 0.00042 0.04169 0.07675 0.08563
-0.07893
-0.07305 -0.02989 -0.03377 0.00942 -0.09904 -0.00491 -0.02365
-0.01869
kpt# 23, nband= 24, wtk= 0.01111, kpt= 0.3333 0.0000 0.2000 (reduced
coord)
0.08640 -0.08097 -0.00119 -0.01695 -0.03083 0.00011 0.05525
0.05230
-0.04714 0.00387 0.10465 0.09973 -0.04623 0.03032 -0.04063
-0.14298
0.07869 0.05537 -0.00875 -0.06609 -0.00939 -0.02961 -0.02663
-0.03371
kpt# 24, nband= 24, wtk= 0.01111, kpt= 0.5000 0.0000 0.2000 (reduced
coord)
0.12122 -0.12611 -0.03192 0.02141 0.01474 -0.01685 -0.01133
-0.00257
0.13885 -0.07545 -0.04807 0.10235 0.01612 -0.21711 0.04525
0.09887
-0.03805 0.00144 0.02136 0.07887 0.01377 -0.04711 -0.01416
0.00713
kpt# 25, nband= 24, wtk= 0.01111, kpt= -0.3333 0.0000 0.2000 (reduced
coord)
-0.11853 0.11841 -0.00049 0.03405 0.02504 -0.03193 -0.02246
-0.01438
-0.13598 0.00118 0.05455 -0.13933 0.19129 0.14407 -0.04561
0.01019
0.05848 -0.13453 -0.03889 -0.06581 0.02243 0.04226 0.02781
0.03207
kpt# 26, nband= 24, wtk= 0.01111, kpt= -0.1667 0.0000 0.2000 (reduced
coord)
-0.08003 0.05588 0.04795 -0.03249 0.02952 0.02339 -0.07426
-0.01495
-0.00883 0.00187 -0.01664 -0.09409 -0.01195 -0.04725 0.00157
0.13588
-0.13921 0.11655 -0.00989 0.03856 0.02744 0.01475 0.02746
0.01520
kpt# 27, nband= 24, wtk= 0.01111, kpt= 0.0000 0.1667 0.2000 (reduced
coord)
-0.04643 -0.01182 0.02556 0.02601 0.03346 0.00688 -0.01347
0.04778
0.02808 -0.11764 0.03620 0.03214 -0.19518 -0.15074 -0.12324
0.00027
0.04556 0.13465 0.03219 0.11102 0.08274 0.00917 0.00123
0.01621
kpt# 28, nband= 24, wtk= 0.01111, kpt= 0.1667 0.1667 0.2000 (reduced
coord)
0.01262 -0.03068 0.01788 -0.00481 0.00740 -0.01187 0.05054
0.02483
0.04159 -0.02333 -0.02591 0.00966 0.02080 -0.00296 -0.00444
-0.00299
-0.09750 0.00490 0.00934 -0.06135 0.01071 0.00073 0.00247
-0.00261
kpt# 29, nband= 24, wtk= 0.01111, kpt= 0.3333 0.1667 0.2000 (reduced
coord)
0.07001 -0.02749 -0.06243 0.00981 -0.04211 0.01010 0.05754
0.01538
-0.11644 0.16797 0.00556 0.08598 0.11727 -0.16578 0.15125
0.08066
0.06990 -0.16636 -0.06927 -0.08426 -0.04988 -0.04023 -0.04492
-0.04113
kpt# 30, nband= 24, wtk= 0.01111, kpt= 0.5000 0.1667 0.2000 (reduced
coord)
0.11513 -0.10408 -0.00098 -0.03825 0.00575 -0.01086 -0.08039
0.01350
0.13758 0.02618 0.04515 -0.10356 0.15120 0.17966 -0.24877
-0.02894
0.04814 -0.07951 0.04010 0.10929 -0.03435 -0.02905 -0.04754
-0.02190
kpt# 31, nband= 24, wtk= 0.01111, kpt= -0.3333 0.1667 0.2000 (reduced
coord)
-0.12535 0.13423 0.02286 -0.00083 0.00199 -0.02444 -0.02783
0.04484
-0.20330 0.03662 0.08322 -0.19545 0.14787 0.12187 -0.05384
0.03553
0.04338 0.05196 -0.07188 -0.05078 -0.03822 0.06092 0.04206
0.02497
kpt# 32, nband= 24, wtk= 0.01111, kpt= -0.1667 0.1667 0.2000 (reduced
coord)
-0.09685 0.10643 0.01150 0.04417 -0.03985 0.01736 0.00390
-0.11530
0.03648 -0.00223 -0.10070 -0.09018 -0.02329 0.12347 0.07973
0.00767
-0.05949 -0.13411 0.10857 0.00963 0.04816 0.01257 0.02903
0.03267
kpt# 33, nband= 24, wtk= 0.01111, kpt= 0.0000 0.3333 0.2000 (reduced
coord)
-0.06244 0.01454 -0.00317 0.02868 0.04792 0.01005 -0.02987
0.02944
-0.03878 0.02962 -0.05807 0.00182 -0.09638 -0.11887 0.02292
0.14062
-0.07851 0.00946 -0.01990 0.04751 0.05084 0.01817 -0.00704
0.02194
kpt# 34, nband= 24, wtk= 0.01111, kpt= 0.1667 0.3333 0.2000 (reduced
coord)
-0.00849 -0.03793 0.02842 0.01368 0.01877 -0.00771 0.05752
0.03528
0.03732 -0.05214 0.00260 0.05059 -0.12328 0.01126 -0.06526
-0.08228
-0.06718 0.01587 0.08202 -0.02164 0.04032 -0.00263 0.04329
-0.01642
kpt# 35, nband= 24, wtk= 0.01111, kpt= 0.3333 0.3333 0.2000 (reduced
coord)
0.04784 -0.02646 -0.02104 -0.04006 0.00624 0.00600 0.00767
0.04085
-0.01507 0.08081 0.04597 0.01882 0.01593 -0.07646 0.04095
0.07486
0.00381 -0.07650 -0.06788 0.00719 -0.05541 -0.00748 -0.04397
-0.02827
kpt# 36, nband= 24, wtk= 0.01111, kpt= 0.5000 0.3333 0.2000 (reduced
coord)
0.09540 -0.02491 -0.06682 -0.04963 0.01128 0.00022 -0.03894
0.02858
0.02799 0.01891 0.12794 -0.14840 0.14756 0.09503 -0.11086
-0.00401
-0.02147 0.03336 0.10079 -0.03254 -0.03846 -0.02588 -0.04048
-0.05299
kpt# 37, nband= 24, wtk= 0.01111, kpt= -0.3333 0.3333 0.2000 (reduced
coord)
0.11886 -0.09903 0.01505 -0.02442 0.00556 -0.02404 -0.03880
0.02783
0.03596 -0.12261 0.03234 0.06987 -0.18389 0.05725 0.11338
0.05263
0.02068 -0.00135 -0.01085 0.04365 -0.05692 -0.00760 0.03977
0.03673
kpt# 38, nband= 24, wtk= 0.01111, kpt= -0.1667 0.3333 0.2000 (reduced
coord)
-0.10146 0.08727 0.02976 0.04757 -0.04874 0.01323 0.00788
-0.13756
-0.01871 -0.01529 -0.09475 0.05214 0.16850 0.02704 -0.04186
-0.03970
0.07317 0.00127 -0.06305 -0.00335 -0.00100 0.01188 0.03830
0.02488
kpt# 39, nband= 24, wtk= 0.01111, kpt= 0.0000 0.5000 0.2000 (reduced
coord)
-0.06749 0.02507 0.04765 -0.00379 0.00683 0.01300 -0.05718
-0.05307
-0.01466 0.05982 -0.02322 0.01085 0.06147 0.15161 -0.03801
-0.09333
-0.03788 0.01507 -0.03682 -0.02849 0.00505 0.01234 -0.02114
0.00080
kpt# 40, nband= 24, wtk= 0.01111, kpt= 0.1667 0.5000 0.2000 (reduced
coord)
-0.02590 0.02897 -0.03690 0.01676 0.01784 0.00573 0.03606
0.03788
-0.01278 0.03812 0.00505 -0.04602 -0.00922 -0.12382 0.07628
0.01965
-0.08864 0.04558 -0.01914 -0.03439 -0.00270 0.00039 0.00894
-0.02100
kpt# 41, nband= 24, wtk= 0.01111, kpt= 0.3333 0.5000 0.2000 (reduced
coord)
0.02330 -0.01552 0.03034 -0.04783 -0.00290 -0.00080 0.05233
-0.00255
0.08469 0.01934 -0.02846 0.05649 -0.06397 -0.04747 -0.06109
0.02403
0.03878 -0.09135 -0.00784 0.04006 -0.02680 0.02568 -0.04091
-0.01066
kpt# 42, nband= 24, wtk= 0.01111, kpt= 0.5000 0.5000 0.2000 (reduced
coord)
0.06389 -0.00739 -0.05976 -0.01438 -0.00005 -0.00146 -0.01691
0.02380
0.04850 -0.04176 0.06188 -0.01056 0.02465 0.00023 -0.01590
-0.03739
0.02212 0.01577 0.03835 0.00345 -0.00459 -0.03005 -0.05074
0.00895
kpt# 43, nband= 24, wtk= 0.01111, kpt= -0.3333 0.5000 0.2000 (reduced
coord)
0.05991 -0.01423 -0.00786 -0.04549 0.01484 -0.01494 0.05884
-0.03850
0.00892 -0.08256 -0.04359 -0.03361 -0.01272 -0.06206 0.14985
0.06529
0.01460 0.00052 0.03303 -0.04518 0.02976 0.06499 0.00166
0.01620
kpt# 44, nband= 24, wtk= 0.01111, kpt= -0.1667 0.5000 0.2000 (reduced
coord)
-0.07816 0.00993 0.03439 0.07743 -0.04578 0.01473 -0.06114
-0.02881
-0.07959 0.02259 0.00956 0.04923 -0.02066 0.01761 -0.04855
0.04248
0.01843 0.10176 -0.04000 0.00584 -0.01119 0.01784 0.01093
0.04467
kpt# 45, nband= 24, wtk= 0.01111, kpt= 0.0000 -0.3333 0.2000 (reduced
coord)
0.01439 -0.04874 0.03472 0.01113 -0.01691 0.00924 -0.07553
0.00511
0.03375 -0.00362 0.02506 0.07029 -0.02811 0.02847 -0.00144
-0.02735
-0.05199 0.05316 0.00664 -0.01859 -0.02157 -0.00198 -0.00520
-0.01265
kpt# 46, nband= 24, wtk= 0.01111, kpt= 0.1667 -0.3333 0.2000 (reduced
coord)
0.05467 -0.03432 -0.04529 -0.00952 0.00824 0.01603 0.00798
0.03332
0.08227 0.00667 -0.02815 0.07993 -0.09410 0.04935 0.01985
-0.03581
-0.10025 -0.06262 0.03837 0.05117 -0.01114 -0.03627 -0.02308
-0.03702
kpt# 47, nband= 24, wtk= 0.01111, kpt= 0.3333 -0.3333 0.2000 (reduced
coord)
-0.00291 0.06544 -0.03105 -0.06039 0.00750 0.00711 0.10242
0.10940
-0.11232 0.06177 -0.00552 -0.06042 0.01031 -0.15440 -0.00096
0.01619
0.02658 -0.01585 0.00816 -0.02254 0.05112 0.02152 -0.02782
-0.03256
kpt# 48, nband= 24, wtk= 0.01111, kpt= 0.5000 -0.3333 0.2000 (reduced
coord)
-0.00164 0.01780 -0.04364 0.04011 -0.01641 0.00170 -0.12077
0.10294
0.07626 -0.05742 0.01328 0.06173 -0.10126 0.06177 0.01101
-0.02774
0.04962 -0.02021 -0.03947 0.01988 -0.01367 -0.00919 -0.04737
0.03239
kpt# 49, nband= 24, wtk= 0.01111, kpt= -0.3333 -0.3333 0.2000 (reduced
coord)
-0.04948 0.01532 0.05010 0.00467 -0.00321 -0.00685 -0.03114
-0.03102
-0.06864 -0.01099 0.00249 -0.04991 0.06455 0.07690 0.04290
0.00036
-0.00501 0.03347 -0.02867 0.00630 -0.03608 0.01647 0.05724
0.01024
kpt# 50, nband= 24, wtk= 0.01111, kpt= -0.1667 -0.3333 0.2000 (reduced
coord)
-0.02925 -0.00005 -0.01182 0.06787 0.01094 -0.02549 0.04776
-0.09050
-0.04098 -0.03067 -0.03292 -0.03710 0.07657 -0.02470 -0.02056
0.05447
0.06008 0.00814 -0.02503 0.01582 0.02311 0.01909 0.03327
0.03303
prteigrs : prtvol=0 or 1, do not print more k-points.

Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.82981838E+01 eigvalue= -7.37512991E+00 local=
-3.14517140E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.75913983E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.46895507E+00 enl1=
-2.89191601E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.39402949E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3394029495E+02 Ha. Also 2DEtotal= -0.923562394184E+03 eV
( non-var. 2DEtotal : -3.3940294949E+01 Ha)

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.

--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file corundum_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 5486, make ikpt,npw=
1 10971
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
2 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
3 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 4 5498, make ikpt,npw=
4 10996
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
5 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 5 10974, make ikpt,npw=
6 10974
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
7 11000
-P-0000 - newkpt: read input wf with ikpt,npw= 7 11020, make ikpt,npw=
8 11020
-P-0000 - newkpt: read input wf with ikpt,npw= 8 10999, make ikpt,npw=
9 10999
-P-0000 - newkpt: read input wf with ikpt,npw= 9 10993, make ikpt,npw=
10 10993
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
11 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
12 11000

--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file corundum_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 5486, make ikpt,npw=
1 10971
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
2 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
3 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 4 5498, make ikpt,npw=
4 10996
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
5 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 5 10974, make ikpt,npw=
6 10974
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
7 11000
-P-0000 - newkpt: read input wf with ikpt,npw= 7 11020, make ikpt,npw=
8 11020
-P-0000 - newkpt: read input wf with ikpt,npw= 8 10999, make ikpt,npw=
9 10999
-P-0000 - newkpt: read input wf with ikpt,npw= 9 10993, make ikpt,npw=
10 10993
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
11 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
12 11000

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 10971 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 10983 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 10998 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 10996 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 10983 for ikpt= 5 by node 0
P newkpt: treating 24 bands with npw= 10974 for ikpt= 6 by node 0
P newkpt: treating 24 bands with npw= 11000 for ikpt= 7 by node 0
P newkpt: treating 24 bands with npw= 11020 for ikpt= 8 by node 0
P newkpt: treating 24 bands with npw= 10999 for ikpt= 9 by node 0
P newkpt: treating 24 bands with npw= 10993 for ikpt= 10 by node 0
P newkpt: treating 24 bands with npw= 10998 for ikpt= 11 by node 0
P newkpt: treating 12 bands with npw= 11000 for ikpt= 12 by node 1
P newkpt: treating 24 bands with npw= 10983 for ikpt= 13 by node 1
P newkpt: treating 24 bands with npw= 11000 for ikpt= 14 by node 1
P newkpt: treating 24 bands with npw= 11011 for ikpt= 15 by node 1
P newkpt: treating 24 bands with npw= 10999 for ikpt= 16 by node 1
P newkpt: treating 24 bands with npw= 10996 for ikpt= 17 by node 1
P newkpt: treating 24 bands with npw= 11020 for ikpt= 18 by node 1
P newkpt: treating 24 bands with npw= 11000 for ikpt= 19 by node 1
P newkpt: treating 24 bands with npw= 10984 for ikpt= 20 by node 1
P newkpt: treating 24 bands with npw= 10990 for ikpt= 21 by node 1
P newkpt: treating 24 bands with npw= 10979 for ikpt= 22 by node 1
P newkpt: treating 24 bands with npw= 10997 for ikpt= 23 by node 1
P newkpt: treating 24 bands with npw= 11018 for ikpt= 24 by node 2
P newkpt: treating 24 bands with npw= 10996 for ikpt= 25 by node 2
P newkpt: treating 24 bands with npw= 10994 for ikpt= 26 by node 2
P newkpt: treating 24 bands with npw= 10979 for ikpt= 27 by node 2
P newkpt: treating 24 bands with npw= 10955 for ikpt= 28 by node 2
P newkpt: treating 24 bands with npw= 10966 for ikpt= 29 by node 2
P newkpt: treating 24 bands with npw= 11015 for ikpt= 30 by node 2
P newkpt: treating 24 bands with npw= 11019 for ikpt= 31 by node 2
P newkpt: treating 24 bands with npw= 10992 for ikpt= 32 by node 2
P newkpt: treating 24 bands with npw= 10997 for ikpt= 33 by node 2
P newkpt: treating 24 bands with npw= 10966 for ikpt= 34 by node 2
P newkpt: treating 12 bands with npw= 10970 for ikpt= 35 by node 3
P newkpt: treating 24 bands with npw= 11006 for ikpt= 36 by node 3
P newkpt: treating 24 bands with npw= 11030 for ikpt= 37 by node 3
P newkpt: treating 24 bands with npw= 10993 for ikpt= 38 by node 3
P newkpt: treating 24 bands with npw= 11018 for ikpt= 39 by node 3
P newkpt: treating 24 bands with npw= 11015 for ikpt= 40 by node 3
P newkpt: treating 24 bands with npw= 11006 for ikpt= 41 by node 3
P newkpt: treating 24 bands with npw= 10997 for ikpt= 42 by node 3
P newkpt: treating 24 bands with npw= 11014 for ikpt= 43 by node 3
P newkpt: treating 24 bands with npw= 11012 for ikpt= 44 by node 3
P newkpt: treating 24 bands with npw= 10996 for ikpt= 45 by node 3
P newkpt: treating 24 bands with npw= 11019 for ikpt= 46 by node 3
P newkpt: treating 24 bands with npw= 11030 for ikpt= 47 by node 4
P newkpt: treating 24 bands with npw= 11014 for ikpt= 48 by node 4
P newkpt: treating 24 bands with npw= 11012 for ikpt= 49 by node 4
P newkpt: treating 24 bands with npw= 11006 for ikpt= 50 by node 4
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -33.894656073566 -3.389E+01 1.962E+03 0.000E+00
ETOT 2 -33.940119517363 -4.546E-02 4.449E-01 0.000E+00
ETOT 3 -33.940293751352 -1.742E-04 5.709E-03 0.000E+00
ETOT 4 -33.940294932873 -1.182E-06 3.693E-05 0.000E+00
ETOT 5 -33.940294943176 -1.030E-08 1.444E-07 0.000E+00
ETOT 6 -33.940294943282 -1.056E-10 1.035E-09 0.000E+00
ETOT 7 -33.940294943283 -1.229E-12 3.318E-12 0.000E+00
ETOT 8 -33.940294943283 -2.842E-14 2.488E-14 0.000E+00
ETOT 9 -33.940294943283 0.000E+00 6.989E-17 0.000E+00
ETOT 10 -33.940294943283 2.132E-14 5.986E-19 0.000E+00
ETOT 11 -33.940294943283 -7.105E-15 1.577E-20 0.000E+00
ETOT 12 -33.940294943283 -1.421E-14 9.967E-21 0.000E+00

At SCF step 12 max residual= 9.97E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================

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

Mean square residual over all n,k,spin= 3.3420E-21; max= 9.9666E-21
0.0000 0.0000 0.0000 1 9.19432E-21 kpt; spin; max resid(k); each
band:
9.19E-21 3.65E-21 7.20E-21 7.20E-21 1.78E-21 1.78E-21 2.89E-21 1.75E-21
4.54E-21 4.54E-21 7.28E-21 2.40E-21 2.40E-21 4.91E-21 3.63E-21 2.80E-21
2.80E-21 7.67E-21 7.67E-21 9.12E-22 9.12E-22 1.49E-21 1.49E-21 5.73E-21
0.1667 0.0000 0.0000 1 7.53496E-21 kpt; spin; max resid(k); each
band:
1.64E-21 6.05E-21 4.96E-22 5.52E-21 3.37E-21 4.18E-21 6.09E-21 2.92E-21
7.53E-21 6.71E-22 1.22E-21 1.54E-21 6.30E-22 7.97E-22 3.33E-21 4.23E-21
4.47E-21 9.01E-22 2.56E-21 3.35E-21 5.87E-21 3.66E-21 4.38E-21 3.31E-21
0.3333 0.0000 0.0000 1 7.21728E-21 kpt; spin; max resid(k); each
band:
1.54E-21 7.46E-22 7.22E-21 4.04E-21 4.47E-21 2.29E-21 5.40E-21 2.22E-21
9.98E-22 4.21E-22 8.22E-22 4.44E-22 2.12E-21 1.37E-21 4.87E-21 4.09E-21
5.31E-22 7.05E-21 1.72E-21 6.42E-22 4.32E-21 2.92E-21 6.56E-21 2.93E-21
0.5000 0.0000 0.0000 1 9.50866E-21 kpt; spin; max resid(k); each
band:
9.50E-21 8.53E-21 4.75E-21 2.62E-21 6.41E-22 3.07E-21 6.67E-21 4.00E-21
4.38E-21 1.82E-21 4.30E-21 4.37E-22 7.56E-22 9.51E-21 2.69E-21 3.13E-21
3.13E-21 8.85E-22 1.42E-21 2.38E-22 7.03E-21 1.63E-22 2.92E-21 6.24E-21
0.0000 0.1667 0.0000 1 9.64814E-21 kpt; spin; max resid(k); each
band:
3.10E-21 5.85E-21 4.40E-22 8.89E-22 3.66E-21 8.33E-22 2.03E-21 1.55E-21
6.64E-21 2.85E-21 9.22E-21 4.59E-22 4.98E-22 9.12E-21 7.23E-22 7.68E-21
6.75E-21 8.20E-21 9.51E-21 1.37E-21 9.65E-21 5.39E-21 5.11E-23 8.41E-21
0.1667 0.1667 0.0000 1 9.17796E-21 kpt; spin; max resid(k); each
band:
2.85E-21 6.80E-21 4.56E-22 9.13E-21 2.78E-21 2.54E-21 9.18E-21 2.50E-21
9.18E-21 1.46E-21 1.04E-21 5.58E-21 6.70E-22 1.04E-21 9.03E-22 7.76E-22
1.50E-21 5.06E-22 1.18E-21 5.31E-21 4.66E-21 6.65E-22 3.63E-21 3.60E-21
0.3333 0.1667 0.0000 1 8.45971E-21 kpt; spin; max resid(k); each
band:
1.55E-21 4.63E-21 4.57E-22 8.46E-21 2.13E-21 2.85E-21 2.61E-21 4.16E-21
4.17E-21 4.77E-22 7.71E-22 5.97E-21 2.93E-21 3.56E-22 1.52E-21 6.58E-21
2.30E-21 9.08E-22 3.87E-21 8.05E-21 3.09E-21 3.01E-21 4.35E-21 3.97E-21
0.5000 0.1667 0.0000 1 6.96358E-21 kpt; spin; max resid(k); each
band:
2.86E-21 1.78E-21 8.88E-22 4.57E-21 3.53E-22 1.79E-21 3.85E-21 2.32E-21
6.19E-21 9.66E-22 3.31E-22 1.76E-21 1.13E-22 7.37E-22 1.06E-22 1.20E-22
3.88E-22 1.03E-21 1.11E-22 6.29E-21 1.31E-22 6.96E-21 5.30E-21 1.21E-21
-0.3333 0.1667 0.0000 1 9.94787E-21 kpt; spin; max resid(k); each
band:
2.05E-21 8.35E-22 6.62E-21 3.56E-21 3.66E-21 7.45E-22 9.70E-21 5.49E-21
8.03E-21 6.94E-22 5.59E-21 7.32E-21 7.13E-22 5.36E-21 3.32E-21 9.46E-22
6.01E-22 7.51E-22 2.64E-21 5.39E-21 7.59E-21 9.95E-21 4.20E-21 1.62E-21
-0.1667 0.1667 0.0000 1 9.70419E-21 kpt; spin; max resid(k); each
band:
3.22E-21 5.41E-22 5.02E-21 1.43E-21 1.95E-21 3.95E-21 2.77E-21 8.07E-22
5.32E-21 3.96E-21 4.71E-21 6.25E-21 6.54E-21 2.64E-21 3.03E-22 1.53E-21
2.07E-21 4.92E-21 9.51E-21 8.72E-21 2.08E-21 8.14E-21 7.57E-21 9.70E-21
0.0000 0.3333 0.0000 1 7.79995E-21 kpt; spin; max resid(k); each
band:
2.77E-21 1.68E-21 8.35E-22 5.50E-22 7.28E-21 8.48E-22 2.57E-21 5.74E-21
7.60E-21 4.20E-21 2.91E-21 4.09E-21 4.39E-21 6.68E-22 5.97E-21 4.44E-22
7.80E-21 3.08E-21 7.51E-21 4.10E-22 2.34E-21 2.54E-21 3.56E-21 2.83E-21
0.1667 0.3333 0.0000 1 8.44791E-21 kpt; spin; max resid(k); each
band:
5.82E-21 6.97E-22 7.14E-21 1.98E-21 5.65E-21 8.45E-21 4.37E-21 3.39E-21
2.61E-21 9.19E-22 1.90E-21 5.86E-21 5.20E-21 5.82E-21 3.00E-21 6.62E-22
1.20E-21 3.55E-21 3.85E-21 4.95E-21 1.54E-21 1.04E-21 7.09E-21 5.13E-21
0.3333 0.3333 0.0000 1 9.71515E-21 kpt; spin; max resid(k); each
band:
4.01E-21 3.41E-21 9.72E-21 4.98E-22 2.33E-21 9.39E-22 4.90E-21 8.01E-21
6.07E-22 7.76E-21 7.87E-22 2.37E-22 7.83E-21 9.09E-21 5.49E-21 3.76E-21
5.74E-22 8.97E-22 3.16E-21 7.71E-22 9.87E-23 3.61E-21 2.52E-21 9.11E-22
0.5000 0.3333 0.0000 1 7.51034E-21 kpt; spin; max resid(k); each
band:
1.72E-21 4.26E-22 5.32E-22 6.51E-21 5.28E-21 8.64E-22 4.77E-21 3.26E-21
4.75E-21 6.26E-21 4.14E-21 1.05E-22 5.43E-22 6.93E-21 1.40E-21 8.10E-23
1.87E-21 7.51E-21 1.82E-21 4.10E-21 4.57E-21 5.34E-21 3.05E-21 2.97E-22
-0.3333 0.3333 0.0000 1 9.88067E-21 kpt; spin; max resid(k); each
band:
1.01E-21 8.71E-22 9.88E-21 2.30E-21 3.32E-21 8.17E-21 3.02E-21 1.97E-21
5.64E-21 1.15E-21 2.23E-21 8.25E-21 1.08E-21 3.01E-21 1.26E-21 5.16E-21
6.94E-22 1.13E-21 3.01E-21 6.38E-21 8.82E-21 5.34E-21 3.48E-21 5.90E-21
-0.1667 0.3333 0.0000 1 9.90190E-21 kpt; spin; max resid(k); each
band:
2.20E-21 7.39E-22 5.52E-21 2.98E-21 8.15E-21 6.82E-22 1.92E-21 8.60E-21
9.90E-21 4.65E-22 2.31E-21 8.28E-21 4.35E-21 4.21E-21 9.64E-22 5.69E-22
6.02E-21 7.59E-22 1.95E-21 4.25E-21 5.23E-21 6.62E-22 3.68E-21 6.63E-21
0.0000 0.5000 0.0000 1 9.86489E-21 kpt; spin; max resid(k); each
band:
6.35E-22 6.35E-22 9.62E-21 9.62E-21 6.47E-21 6.47E-21 3.96E-21 3.96E-21
9.86E-21 9.86E-21 8.61E-21 8.61E-21 4.74E-22 4.74E-22 1.62E-21 1.62E-21
2.55E-21 2.55E-21 1.16E-21 1.16E-21 7.57E-21 7.57E-21 4.72E-21 4.72E-21
0.1667 0.5000 0.0000 1 9.44860E-21 kpt; spin; max resid(k); each
band:
1.39E-21 6.93E-22 5.23E-21 4.59E-21 7.08E-22 4.51E-22 7.62E-21 9.45E-21
5.55E-22 6.68E-21 6.53E-21 4.28E-22 1.41E-21 1.51E-21 2.49E-21 1.42E-22
1.58E-21 3.24E-21 5.65E-22 1.70E-21 7.18E-22 9.33E-21 1.45E-21 2.59E-21
0.3333 0.5000 0.0000 1 8.30975E-21 kpt; spin; max resid(k); each
band:
1.73E-21 6.64E-22 7.34E-22 2.61E-22 6.38E-22 6.26E-22 4.79E-21 6.10E-21
1.37E-21 1.97E-21 2.02E-22 4.09E-22 8.41E-22 1.12E-21 1.61E-21 1.52E-22
4.80E-21 1.39E-21 8.31E-21 2.97E-21 6.45E-21 7.09E-21 1.16E-21 8.29E-22
0.5000 0.5000 0.0000 1 9.27849E-21 kpt; spin; max resid(k); each
band:
8.45E-21 6.18E-21 8.43E-22 7.75E-21 6.74E-21 6.64E-21 3.11E-21 2.95E-21
9.28E-21 4.89E-21 7.24E-21 9.05E-23 1.42E-21 6.78E-21 7.51E-21 1.05E-21
1.75E-22 5.80E-22 4.98E-21 3.60E-21 6.84E-21 6.51E-21 7.32E-21 5.14E-21
0.0000 0.0000 0.2000 1 8.40661E-21 kpt; spin; max resid(k); each
band:
1.74E-21 6.74E-21 4.73E-22 5.98E-21 3.46E-21 3.92E-21 6.54E-21 4.75E-21
6.26E-21 1.55E-21 1.85E-21 4.64E-21 1.08E-21 3.54E-21 2.27E-21 2.52E-21
2.00E-21 1.19E-21 1.30E-21 8.22E-22 4.99E-21 2.05E-21 2.70E-21 8.41E-21
0.1667 0.0000 0.2000 1 9.66078E-21 kpt; spin; max resid(k); each
band:
6.06E-21 6.15E-21 5.49E-21 2.16E-21 2.54E-21 2.71E-21 7.94E-21 3.10E-21
3.94E-21 1.57E-21 7.02E-22 3.97E-22 1.97E-21 9.17E-22 1.32E-21 2.50E-22
1.05E-21 3.95E-22 7.52E-22 5.44E-21 2.39E-21 7.90E-21 8.53E-21 9.66E-21
0.3333 0.0000 0.2000 1 8.95015E-21 kpt; spin; max resid(k); each
band:
5.20E-21 6.65E-22 8.05E-21 5.60E-21 5.70E-21 3.19E-21 3.45E-21 8.95E-21
1.03E-21 9.00E-22 8.45E-22 6.99E-21 2.01E-21 3.15E-21 7.36E-21 6.47E-22
1.69E-21 8.90E-21 5.09E-21 3.62E-21 1.13E-21 1.61E-21 4.36E-21 2.29E-21
0.5000 0.0000 0.2000 1 9.28861E-21 kpt; spin; max resid(k); each
band:
1.38E-21 7.95E-22 8.12E-21 7.57E-21 2.50E-21 2.35E-21 2.66E-21 3.10E-21
3.51E-21 1.06E-21 4.51E-21 7.92E-21 1.54E-21 1.57E-21 5.52E-21 7.08E-23
6.56E-22 3.54E-21 1.23E-21 2.29E-21 9.29E-21 6.98E-22 5.92E-21 1.16E-21
-0.3333 0.0000 0.2000 1 9.86556E-21 kpt; spin; max resid(k); each
band:
1.02E-21 8.20E-22 9.87E-21 3.11E-21 1.66E-21 2.29E-21 1.57E-21 2.81E-21
5.24E-21 2.85E-21 3.17E-21 6.25E-22 9.69E-21 2.99E-21 4.44E-21 3.76E-22
2.58E-21 2.97E-21 1.51E-21 2.08E-21 6.64E-21 1.94E-21 5.99E-21 7.57E-21
-0.1667 0.0000 0.2000 1 9.53310E-21 kpt; spin; max resid(k); each
band:
9.53E-21 8.39E-21 4.50E-22 4.08E-21 2.81E-21 1.57E-21 2.57E-21 6.57E-21
1.47E-21 1.82E-21 4.63E-21 4.53E-21 1.69E-21 1.12E-21 6.51E-22 3.04E-21
2.67E-21 8.70E-22 2.15E-21 6.78E-22 5.92E-21 1.89E-21 5.15E-21 7.24E-21
0.0000 0.1667 0.2000 1 9.73015E-21 kpt; spin; max resid(k); each
band:
2.55E-21 4.41E-21 4.50E-22 8.04E-21 3.01E-21 2.72E-21 9.55E-21 9.73E-21
8.35E-21 1.85E-21 1.77E-21 3.67E-21 9.94E-22 1.48E-21 1.08E-21 5.74E-22
6.94E-21 2.20E-22 6.95E-22 1.41E-21 4.55E-21 4.89E-21 3.02E-21 2.74E-21
0.1667 0.1667 0.2000 1 9.92239E-21 kpt; spin; max resid(k); each
band:
1.45E-21 6.05E-21 6.27E-21 5.34E-21 4.05E-21 4.44E-21 5.62E-21 2.84E-21
6.36E-21 9.92E-21 8.97E-21 4.72E-21 2.40E-21 4.50E-21 2.66E-21 9.78E-21
1.48E-21 4.50E-21 3.11E-21 8.57E-22 7.82E-21 8.90E-21 4.08E-21 3.02E-21
0.3333 0.1667 0.2000 1 9.62964E-21 kpt; spin; max resid(k); each
band:
1.95E-21 8.07E-21 4.68E-22 6.28E-21 3.86E-21 3.46E-21 7.78E-21 3.72E-21
4.26E-21 1.62E-21 2.19E-21 2.63E-22 8.10E-21 1.55E-21 2.12E-21 2.89E-22
8.84E-21 5.93E-21 7.27E-22 4.20E-22 9.63E-21 2.41E-21 3.81E-21 5.59E-21
0.5000 0.1667 0.2000 1 9.45480E-21 kpt; spin; max resid(k); each
band:
2.55E-21 1.20E-21 6.86E-22 3.69E-21 5.86E-21 1.82E-21 9.45E-21 3.05E-21
1.04E-21 1.32E-22 9.04E-21 1.56E-22 2.90E-21 7.38E-21 6.65E-21 3.16E-21
8.34E-22 7.43E-21 3.13E-21 4.26E-22 3.63E-21 1.38E-21 1.26E-21 6.13E-21
-0.3333 0.1667 0.2000 1 9.87036E-21 kpt; spin; max resid(k); each
band:
3.71E-21 9.78E-22 9.87E-21 3.16E-22 2.31E-21 3.55E-21 6.13E-21 6.07E-21
8.06E-21 3.32E-21 3.19E-22 5.95E-22 1.11E-21 3.29E-21 4.82E-21 7.90E-21
4.27E-22 5.76E-22 3.26E-21 2.46E-21 3.90E-21 4.51E-22 1.83E-21 2.89E-21
-0.1667 0.1667 0.2000 1 9.52830E-21 kpt; spin; max resid(k); each
band:
2.74E-21 7.22E-21 7.31E-21 2.48E-21 2.13E-21 3.04E-21 8.18E-21 5.28E-21
2.58E-21 7.31E-21 9.53E-21 6.85E-21 2.48E-21 1.96E-21 2.33E-22 2.94E-22
1.64E-21 4.82E-22 4.29E-21 8.61E-21 3.29E-21 7.60E-22 5.57E-21 6.53E-21
0.0000 0.3333 0.2000 1 9.25458E-21 kpt; spin; max resid(k); each
band:
6.25E-21 6.33E-22 8.40E-21 2.51E-21 6.87E-21 7.80E-21 4.22E-21 1.49E-21
3.98E-21 1.32E-21 1.96E-21 9.25E-21 5.61E-21 8.70E-21 6.69E-21 3.13E-22
1.55E-21 1.03E-21 9.20E-21 8.52E-21 9.47E-22 1.38E-21 3.66E-21 6.33E-21
0.1667 0.3333 0.2000 1 9.05590E-21 kpt; spin; max resid(k); each
band:
7.42E-21 6.00E-21 8.70E-21 1.63E-21 1.99E-21 8.08E-22 3.60E-21 9.68E-22
3.95E-21 6.01E-22 6.61E-22 4.47E-22 4.87E-21 3.92E-21 3.81E-21 9.81E-22
2.24E-21 1.41E-21 4.62E-21 8.90E-21 3.10E-21 4.62E-21 9.06E-21 8.48E-21
0.3333 0.3333 0.2000 1 9.74957E-21 kpt; spin; max resid(k); each
band:
8.34E-21 3.30E-21 4.31E-22 4.03E-21 2.52E-21 1.64E-21 6.67E-21 4.52E-21
8.67E-21 3.63E-21 7.04E-21 2.58E-22 4.60E-22 2.35E-22 3.10E-21 5.64E-22
7.21E-21 9.75E-21 7.76E-21 4.54E-22 5.69E-21 2.47E-21 8.89E-21 2.85E-21
0.5000 0.3333 0.2000 1 9.01213E-21 kpt; spin; max resid(k); each
band:
2.89E-21 8.06E-21 7.58E-22 6.60E-21 6.09E-21 1.71E-21 2.79E-21 1.18E-21
1.32E-21 3.21E-21 5.57E-21 9.01E-21 5.90E-22 4.06E-21 5.28E-22 1.59E-21
2.94E-22 1.08E-21 2.63E-21 3.45E-21 8.26E-22 8.99E-22 1.69E-21 3.19E-21
-0.3333 0.3333 0.2000 1 7.44408E-21 kpt; spin; max resid(k); each
band:
1.57E-21 1.10E-21 1.33E-21 7.66E-22 4.20E-22 2.00E-21 2.23E-21 5.62E-22
2.27E-22 7.44E-21 3.70E-22 1.49E-22 2.98E-22 2.17E-21 2.12E-23 1.59E-21
9.65E-22 7.39E-22 9.85E-22 1.24E-21 2.09E-21 2.93E-21 3.14E-21 2.36E-21
-0.1667 0.3333 0.2000 1 9.52690E-21 kpt; spin; max resid(k); each
band:
3.89E-21 6.34E-22 9.53E-21 9.13E-21 1.08E-21 1.88E-21 8.70E-21 6.92E-21
8.49E-21 2.60E-21 6.28E-21 7.08E-22 9.35E-21 1.68E-22 3.68E-21 3.75E-21
1.41E-21 1.84E-21 1.22E-21 5.59E-21 4.38E-22 4.55E-21 6.48E-21 5.03E-21
0.0000 0.5000 0.2000 1 9.63759E-21 kpt; spin; max resid(k); each
band:
1.47E-21 7.05E-22 4.58E-21 5.46E-21 7.51E-22 5.37E-22 9.40E-21 2.28E-21
4.73E-21 8.45E-22 6.54E-21 4.06E-22 1.42E-21 1.54E-21 4.36E-21 9.29E-21
1.22E-21 6.71E-21 5.37E-21 9.64E-21 9.40E-21 3.29E-21 1.43E-21 1.30E-21
0.1667 0.5000 0.2000 1 9.27028E-21 kpt; spin; max resid(k); each
band:
5.76E-21 4.38E-22 6.26E-21 4.25E-21 4.27E-21 9.27E-21 2.41E-21 4.03E-21
6.44E-21 1.02E-22 2.08E-21 2.10E-22 1.97E-21 3.99E-21 1.29E-21 4.34E-21
2.78E-21 7.34E-21 8.06E-21 8.16E-21 3.42E-21 5.73E-21 8.34E-21 1.40E-21
0.3333 0.5000 0.2000 1 9.40232E-21 kpt; spin; max resid(k); each
band:
9.14E-21 1.65E-21 7.59E-22 5.13E-22 1.41E-21 7.54E-22 6.05E-21 4.64E-21
1.39E-21 6.66E-21 4.67E-21 3.50E-22 9.52E-22 2.42E-21 4.70E-21 3.13E-21
5.20E-22 2.75E-22 1.19E-21 9.24E-21 9.40E-21 1.02E-21 7.91E-22 2.89E-21
0.5000 0.5000 0.2000 1 9.95605E-21 kpt; spin; max resid(k); each
band:
9.57E-21 6.71E-21 5.18E-22 4.64E-22 1.09E-21 1.89E-21 1.09E-21 5.51E-21
2.19E-21 5.88E-22 7.78E-21 7.36E-22 7.09E-22 5.49E-21 7.68E-21 5.09E-21
7.03E-22 4.43E-22 3.49E-21 4.78E-21 2.31E-22 6.16E-22 9.96E-21 6.69E-21
-0.3333 0.5000 0.2000 1 9.66525E-21 kpt; spin; max resid(k); each
band:
3.67E-21 1.43E-21 1.25E-21 5.90E-22 8.94E-22 2.11E-21 3.43E-21 5.30E-21
1.60E-21 9.61E-21 2.35E-22 2.14E-22 5.41E-21 7.70E-22 9.67E-21 3.37E-22
8.09E-22 8.42E-22 3.01E-21 5.86E-22 1.84E-21 1.01E-21 1.82E-21 2.94E-21
-0.1667 0.5000 0.2000 1 9.96658E-21 kpt; spin; max resid(k); each
band:
6.54E-22 5.73E-22 8.47E-21 7.12E-21 8.45E-21 8.06E-21 2.64E-21 3.11E-21
5.19E-21 7.85E-22 8.31E-21 2.17E-22 8.99E-22 8.00E-22 2.65E-22 8.19E-21
7.35E-22 8.49E-22 5.00E-21 6.29E-21 9.11E-21 9.97E-21 3.64E-21 5.51E-21
0.0000 -0.3333 0.2000 1 7.42992E-21 kpt; spin; max resid(k); each
band:
1.97E-21 8.23E-22 7.43E-21 2.84E-21 1.96E-21 5.51E-22 2.06E-21 1.81E-21
2.16E-21 7.30E-22 4.05E-21 3.85E-21 2.53E-21 4.03E-21 2.89E-21 4.95E-22
1.57E-21 9.28E-22 2.35E-21 5.36E-21 5.50E-21 5.34E-21 1.70E-21 4.26E-21
0.1667 -0.3333 0.2000 1 8.11658E-21 kpt; spin; max resid(k); each
band:
1.72E-21 1.19E-21 2.21E-21 3.21E-21 2.13E-21 8.86E-22 7.23E-21 6.50E-21
8.66E-22 1.00E-22 3.66E-22 1.34E-21 7.22E-22 1.24E-21 8.74E-22 2.07E-22
2.87E-22 3.92E-21 2.44E-21 6.95E-22 1.09E-21 5.38E-21 2.13E-21 8.12E-21
0.3333 -0.3333 0.2000 1 9.90099E-21 kpt; spin; max resid(k); each
band:
1.85E-21 6.75E-22 4.41E-22 5.48E-21 2.97E-21 1.31E-21 9.90E-21 2.20E-21
5.34E-21 1.56E-22 1.95E-22 8.16E-21 1.86E-21 2.34E-22 4.52E-21 2.68E-22
1.66E-22 6.05E-22 1.38E-21 1.45E-21 3.57E-21 3.31E-21 1.04E-21 2.81E-21
0.5000 -0.3333 0.2000 1 7.65355E-21 kpt; spin; max resid(k); each
band:
1.15E-22 1.55E-23 4.24E-23 2.46E-21 5.49E-21 1.73E-21 7.65E-21 4.20E-22
1.49E-21 2.58E-22 5.76E-22 7.84E-23 2.50E-22 1.53E-21 6.55E-22 9.55E-23
5.18E-21 5.83E-22 5.47E-21 2.43E-23 1.15E-22 1.48E-21 4.65E-22 1.13E-21
-0.3333 -0.3333 0.2000 1 9.21845E-21 kpt; spin; max resid(k); each
band:
1.58E-21 4.73E-21 5.96E-22 7.37E-21 8.69E-22 8.26E-21 9.22E-21 7.32E-21
2.20E-21 5.06E-21 8.49E-21 7.15E-21 2.69E-21 3.64E-21 5.96E-22 1.41E-21
4.67E-21 1.70E-21 3.52E-21 5.23E-21 5.21E-21 1.51E-21 5.71E-21 5.52E-21
-0.1667 -0.3333 0.2000 1 9.64088E-21 kpt; spin; max resid(k); each
band:
2.29E-21 7.38E-22 4.88E-22 8.50E-21 9.93E-22 2.17E-21 7.58E-21 6.84E-21
8.65E-21 1.31E-21 1.87E-22 4.77E-22 7.56E-22 1.75E-22 7.75E-23 2.23E-22
5.91E-22 3.31E-21 3.11E-21 3.46E-21 8.61E-21 9.64E-21 3.47E-21 5.99E-21
outwf : prtvol=0 or 1, do not print more k-points.

loper3 : ek2= 6.7306199479E+01
f-sum rule ratio= 1.0042373334E+00 (note : ecutsm/=0)
prteigrs : about to open file tmp_1WF1_P-0000_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 92 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.00556, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
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kpt# 50, nband= 24, wtk= 0.01111, kpt= -0.1667 -0.3333 0.2000 (reduced
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prteigrs : prtvol=0 or 1, do not print more k-points.

Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.82981837E+01 eigvalue= -7.37512991E+00 local=
-3.14517140E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.75913983E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.46895507E+00 enl1=
-2.89191602E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.39402949E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3394029494E+02 Ha. Also 2DEtotal= -0.923562394023E+03 eV
( non-var. 2DEtotal : -3.3940294943E+01 Ha)

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.

--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file corundum_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 5486, make ikpt,npw=
1 10971
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
2 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
3 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 4 5498, make ikpt,npw=
4 10996
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
5 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 5 10974, make ikpt,npw=
6 10974
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
7 11000
-P-0000 - newkpt: read input wf with ikpt,npw= 7 11020, make ikpt,npw=
8 11020
-P-0000 - newkpt: read input wf with ikpt,npw= 8 10999, make ikpt,npw=
9 10999
-P-0000 - newkpt: read input wf with ikpt,npw= 9 10993, make ikpt,npw=
10 10993
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
11 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
12 11000

--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file corundum_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 5486, make ikpt,npw=
1 10971
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
2 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
3 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 4 5498, make ikpt,npw=
4 10996
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
5 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 5 10974, make ikpt,npw=
6 10974
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
7 11000
-P-0000 - newkpt: read input wf with ikpt,npw= 7 11020, make ikpt,npw=
8 11020
-P-0000 - newkpt: read input wf with ikpt,npw= 8 10999, make ikpt,npw=
9 10999
-P-0000 - newkpt: read input wf with ikpt,npw= 9 10993, make ikpt,npw=
10 10993
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
11 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
12 11000

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 10971 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 10983 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 10998 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 10996 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 10983 for ikpt= 5 by node 0
P newkpt: treating 24 bands with npw= 10974 for ikpt= 6 by node 0
P newkpt: treating 24 bands with npw= 11000 for ikpt= 7 by node 0
P newkpt: treating 24 bands with npw= 11020 for ikpt= 8 by node 0
P newkpt: treating 24 bands with npw= 10999 for ikpt= 9 by node 0
P newkpt: treating 24 bands with npw= 10993 for ikpt= 10 by node 0
P newkpt: treating 24 bands with npw= 10998 for ikpt= 11 by node 0
P newkpt: treating 12 bands with npw= 11000 for ikpt= 12 by node 1
P newkpt: treating 24 bands with npw= 10983 for ikpt= 13 by node 1
P newkpt: treating 24 bands with npw= 11000 for ikpt= 14 by node 1
P newkpt: treating 24 bands with npw= 11011 for ikpt= 15 by node 1
P newkpt: treating 24 bands with npw= 10999 for ikpt= 16 by node 1
P newkpt: treating 24 bands with npw= 10996 for ikpt= 17 by node 1
P newkpt: treating 24 bands with npw= 11020 for ikpt= 18 by node 1
P newkpt: treating 24 bands with npw= 11000 for ikpt= 19 by node 1
P newkpt: treating 24 bands with npw= 10984 for ikpt= 20 by node 1
P newkpt: treating 24 bands with npw= 10990 for ikpt= 21 by node 1
P newkpt: treating 24 bands with npw= 10979 for ikpt= 22 by node 1
P newkpt: treating 24 bands with npw= 10997 for ikpt= 23 by node 1
P newkpt: treating 24 bands with npw= 11018 for ikpt= 24 by node 2
P newkpt: treating 24 bands with npw= 10996 for ikpt= 25 by node 2
P newkpt: treating 24 bands with npw= 10994 for ikpt= 26 by node 2
P newkpt: treating 24 bands with npw= 10979 for ikpt= 27 by node 2
P newkpt: treating 24 bands with npw= 10955 for ikpt= 28 by node 2
P newkpt: treating 24 bands with npw= 10966 for ikpt= 29 by node 2
P newkpt: treating 24 bands with npw= 11015 for ikpt= 30 by node 2
P newkpt: treating 24 bands with npw= 11019 for ikpt= 31 by node 2
P newkpt: treating 24 bands with npw= 10992 for ikpt= 32 by node 2
P newkpt: treating 24 bands with npw= 10997 for ikpt= 33 by node 2
P newkpt: treating 24 bands with npw= 10966 for ikpt= 34 by node 2
P newkpt: treating 12 bands with npw= 10970 for ikpt= 35 by node 3
P newkpt: treating 24 bands with npw= 11006 for ikpt= 36 by node 3
P newkpt: treating 24 bands with npw= 11030 for ikpt= 37 by node 3
P newkpt: treating 24 bands with npw= 10993 for ikpt= 38 by node 3
P newkpt: treating 24 bands with npw= 11018 for ikpt= 39 by node 3
P newkpt: treating 24 bands with npw= 11015 for ikpt= 40 by node 3
P newkpt: treating 24 bands with npw= 11006 for ikpt= 41 by node 3
P newkpt: treating 24 bands with npw= 10997 for ikpt= 42 by node 3
P newkpt: treating 24 bands with npw= 11014 for ikpt= 43 by node 3
P newkpt: treating 24 bands with npw= 11012 for ikpt= 44 by node 3
P newkpt: treating 24 bands with npw= 10996 for ikpt= 45 by node 3
P newkpt: treating 24 bands with npw= 11019 for ikpt= 46 by node 3
P newkpt: treating 24 bands with npw= 11030 for ikpt= 47 by node 4
P newkpt: treating 24 bands with npw= 11014 for ikpt= 48 by node 4
P newkpt: treating 24 bands with npw= 11012 for ikpt= 49 by node 4
P newkpt: treating 24 bands with npw= 11006 for ikpt= 50 by node 4
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -33.896669096332 -3.390E+01 8.499E+03 0.000E+00
ETOT 2 -33.941669216260 -4.500E-02 2.336E-01 0.000E+00
ETOT 3 -33.941838903887 -1.697E-04 5.705E-03 0.000E+00
ETOT 4 -33.941840029065 -1.125E-06 3.864E-05 0.000E+00
ETOT 5 -33.941840038674 -9.609E-09 2.511E-07 0.000E+00
ETOT 6 -33.941840038771 -9.650E-11 1.608E-09 0.000E+00
ETOT 7 -33.941840038772 -1.066E-12 9.270E-12 0.000E+00
ETOT 8 -33.941840038772 -1.421E-14 5.763E-14 0.000E+00
ETOT 9 -33.941840038772 0.000E+00 3.052E-16 0.000E+00
ETOT 10 -33.941840038772 -2.132E-14 1.789E-18 0.000E+00
ETOT 11 -33.941840038772 1.421E-14 1.155E-20 0.000E+00
ETOT 12 -33.941840038772 0.000E+00 9.998E-21 0.000E+00

At SCF step 12 max residual= 1.00E-20 < tolwfr= 1.00E-20 =>converged.
================================================================================

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

Mean square residual over all n,k,spin= 3.4417E-21; max= 9.9980E-21
0.0000 0.0000 0.0000 1 9.31183E-21 kpt; spin; max resid(k); each
band:
9.19E-21 3.65E-21 5.88E-21 4.99E-21 5.10E-21 8.01E-22 2.89E-21 1.75E-21
9.31E-21 2.84E-21 7.28E-21 4.33E-21 1.09E-21 4.91E-21 3.63E-21 5.98E-21
1.42E-21 2.68E-21 3.82E-21 3.35E-21 7.14E-21 6.79E-21 4.50E-21 5.73E-21
0.1667 0.0000 0.0000 1 7.53494E-21 kpt; spin; max resid(k); each
band:
1.64E-21 6.05E-21 4.96E-22 5.52E-21 3.37E-21 4.18E-21 6.09E-21 2.92E-21
7.53E-21 6.71E-22 1.22E-21 1.54E-21 6.30E-22 7.97E-22 3.33E-21 4.23E-21
4.47E-21 9.01E-22 2.56E-21 3.35E-21 5.87E-21 3.66E-21 4.38E-21 3.31E-21
0.3333 0.0000 0.0000 1 7.21728E-21 kpt; spin; max resid(k); each
band:
1.54E-21 7.46E-22 7.22E-21 4.04E-21 4.47E-21 2.29E-21 5.40E-21 2.22E-21
9.98E-22 4.21E-22 8.22E-22 4.44E-22 2.12E-21 1.37E-21 4.87E-21 4.09E-21
5.31E-22 7.05E-21 1.72E-21 6.42E-22 4.32E-21 2.92E-21 6.56E-21 2.93E-21
0.5000 0.0000 0.0000 1 9.50873E-21 kpt; spin; max resid(k); each
band:
8.53E-21 9.50E-21 2.62E-21 4.75E-21 3.07E-21 6.41E-22 4.00E-21 6.67E-21
1.82E-21 4.38E-21 4.37E-22 4.30E-21 9.51E-21 7.56E-22 3.13E-21 2.69E-21
8.85E-22 3.13E-21 2.38E-22 1.42E-21 1.63E-22 7.03E-21 6.24E-21 2.92E-21
0.0000 0.1667 0.0000 1 7.53495E-21 kpt; spin; max resid(k); each
band:
1.64E-21 6.05E-21 4.96E-22 5.52E-21 3.37E-21 4.18E-21 6.09E-21 2.92E-21
7.53E-21 6.71E-22 1.22E-21 1.54E-21 6.30E-22 7.97E-22 3.33E-21 4.23E-21
4.47E-21 9.01E-22 2.56E-21 3.35E-21 5.87E-21 3.66E-21 4.38E-21 3.31E-21
0.1667 0.1667 0.0000 1 9.95050E-21 kpt; spin; max resid(k); each
band:
5.35E-21 5.12E-21 3.81E-21 5.85E-21 2.04E-21 8.35E-21 6.81E-21 4.72E-21
8.12E-21 1.46E-21 3.03E-21 9.95E-21 2.39E-21 4.75E-21 6.94E-22 1.19E-21
8.24E-21 4.61E-22 3.43E-21 4.51E-21 4.72E-21 7.36E-21 9.82E-21 9.35E-21
0.3333 0.1667 0.0000 1 8.39051E-21 kpt; spin; max resid(k); each
band:
3.58E-21 7.70E-22 8.24E-21 3.26E-21 6.39E-21 2.98E-21 2.83E-21 8.39E-21
8.60E-22 8.64E-22 8.66E-22 2.64E-22 1.93E-21 2.89E-21 6.26E-21 6.69E-22
1.10E-21 4.97E-21 7.00E-21 3.90E-21 2.24E-21 1.42E-21 4.90E-21 3.24E-21
0.5000 0.1667 0.0000 1 8.47152E-21 kpt; spin; max resid(k); each
band:
1.92E-21 1.19E-21 3.66E-22 8.47E-21 2.24E-21 2.67E-21 3.49E-21 5.22E-21
6.18E-21 1.41E-22 3.93E-22 7.52E-23 5.64E-21 4.41E-21 4.76E-21 2.40E-22
7.71E-22 6.02E-21 1.82E-21 6.56E-21 4.91E-21 4.20E-22 7.31E-21 3.45E-21
-0.3333 0.1667 0.0000 1 9.44183E-21 kpt; spin; max resid(k); each
band:
1.09E-21 7.84E-22 7.90E-21 3.81E-21 1.61E-21 2.78E-21 9.44E-21 2.37E-21
3.67E-21 2.25E-21 5.80E-22 6.39E-21 1.79E-21 2.25E-21 1.65E-21 5.89E-22
1.24E-21 9.75E-22 8.21E-21 1.46E-21 7.91E-21 4.03E-21 1.01E-21 1.62E-21
-0.1667 0.1667 0.0000 1 9.69034E-21 kpt; spin; max resid(k); each
band:
5.32E-21 2.25E-21 4.44E-22 9.69E-21 4.91E-21 1.19E-21 2.14E-21 6.36E-21
2.05E-21 8.78E-21 3.92E-21 3.17E-21 6.67E-21 1.52E-21 6.37E-22 1.99E-21
4.95E-22 1.95E-21 3.28E-21 7.14E-22 8.46E-21 7.28E-21 2.80E-21 1.59E-21
0.0000 0.3333 0.0000 1 7.21729E-21 kpt; spin; max resid(k); each
band:
1.54E-21 7.46E-22 7.22E-21 4.04E-21 4.47E-21 2.29E-21 5.40E-21 2.22E-21
9.98E-22 4.21E-22 8.22E-22 4.44E-22 2.12E-21 1.37E-21 4.87E-21 4.09E-21
5.31E-22 7.05E-21 1.72E-21 6.42E-22 4.32E-21 2.92E-21 6.56E-21 2.93E-21
0.1667 0.3333 0.0000 1 8.39050E-21 kpt; spin; max resid(k); each
band:
3.58E-21 7.70E-22 8.24E-21 3.26E-21 6.39E-21 2.98E-21 2.83E-21 8.39E-21
8.60E-22 8.64E-22 8.66E-22 2.64E-22 1.93E-21 2.89E-21 6.26E-21 6.69E-22
1.10E-21 4.97E-21 7.00E-21 3.90E-21 2.24E-21 1.42E-21 4.90E-21 3.24E-21
0.3333 0.3333 0.0000 1 8.98268E-21 kpt; spin; max resid(k); each
band:
2.31E-21 5.68E-21 3.43E-22 5.20E-21 1.09E-21 8.98E-21 1.49E-21 2.57E-21
2.19E-21 6.28E-21 2.48E-21 1.37E-22 7.34E-21 1.67E-22 8.17E-23 1.08E-22
2.39E-21 1.19E-21 1.67E-22 7.01E-22 1.55E-22 6.45E-21 3.89E-21 9.41E-22
0.5000 0.3333 0.0000 1 9.57488E-21 kpt; spin; max resid(k); each
band:
2.51E-21 5.11E-22 5.23E-22 3.37E-22 1.92E-21 1.78E-21 9.57E-21 7.79E-21
5.30E-21 8.86E-21 7.72E-21 7.14E-21 5.27E-22 5.93E-21 8.31E-23 2.50E-23
7.29E-21 5.16E-21 4.27E-21 1.92E-21 3.48E-21 1.23E-21 5.09E-22 7.10E-21
-0.3333 0.3333 0.0000 1 9.99796E-21 kpt; spin; max resid(k); each
band:
8.45E-21 5.09E-22 5.85E-22 3.50E-21 1.54E-21 1.88E-21 2.45E-21 3.67E-21
1.00E-20 5.91E-21 1.49E-21 1.26E-21 6.70E-21 6.64E-21 4.18E-22 9.64E-21
4.23E-21 4.53E-21 7.57E-22 6.00E-21 1.06E-21 2.06E-21 2.39E-21 1.94E-21
-0.1667 0.3333 0.0000 1 9.44182E-21 kpt; spin; max resid(k); each
band:
1.09E-21 7.84E-22 7.90E-21 3.81E-21 1.61E-21 2.78E-21 9.44E-21 2.37E-21
3.67E-21 2.25E-21 5.80E-22 6.39E-21 1.79E-21 2.25E-21 1.65E-21 5.89E-22
1.24E-21 9.75E-22 8.21E-21 1.46E-21 7.91E-21 4.03E-21 1.01E-21 1.62E-21
0.0000 0.5000 0.0000 1 9.50874E-21 kpt; spin; max resid(k); each
band:
8.53E-21 9.50E-21 2.62E-21 4.75E-21 3.07E-21 6.41E-22 4.00E-21 6.67E-21
1.82E-21 4.38E-21 4.37E-22 4.30E-21 9.51E-21 7.56E-22 3.13E-21 2.69E-21
8.85E-22 3.13E-21 2.38E-22 1.42E-21 1.63E-22 7.03E-21 6.24E-21 2.92E-21
0.1667 0.5000 0.0000 1 8.47151E-21 kpt; spin; max resid(k); each
band:
1.92E-21 1.19E-21 3.66E-22 8.47E-21 2.24E-21 2.67E-21 3.49E-21 5.22E-21
6.18E-21 1.41E-22 3.93E-22 7.52E-23 5.64E-21 4.41E-21 4.76E-21 2.41E-22
7.71E-22 6.02E-21 1.82E-21 6.56E-21 4.91E-21 4.20E-22 7.31E-21 3.45E-21
0.3333 0.5000 0.0000 1 9.57478E-21 kpt; spin; max resid(k); each
band:
2.51E-21 5.11E-22 5.23E-22 3.37E-22 1.92E-21 1.78E-21 9.57E-21 7.79E-21
5.30E-21 8.86E-21 7.72E-21 7.14E-21 5.27E-22 5.93E-21 8.31E-23 2.50E-23
7.29E-21 5.16E-21 4.27E-21 1.92E-21 3.48E-21 1.23E-21 5.09E-22 7.10E-21
0.5000 0.5000 0.0000 1 9.72217E-21 kpt; spin; max resid(k); each
band:
4.63E-21 7.59E-21 2.66E-21 1.26E-21 9.72E-21 8.09E-21 7.11E-21 4.14E-21
7.90E-21 6.76E-21 1.36E-21 7.03E-21 7.28E-21 8.38E-21 6.72E-22 3.65E-22
1.59E-22 3.66E-21 6.44E-21 5.36E-21 3.04E-21 5.96E-21 6.28E-21 1.71E-21
0.0000 0.0000 0.2000 1 9.07879E-21 kpt; spin; max resid(k); each
band:
3.10E-21 6.99E-21 6.06E-21 9.91E-22 4.09E-21 9.32E-22 2.52E-21 9.08E-21
5.40E-21 2.77E-21 6.46E-21 5.71E-21 5.02E-21 1.26E-21 3.53E-21 1.47E-21
2.18E-21 1.97E-22 2.20E-21 2.40E-21 2.89E-21 5.50E-21 2.51E-21 2.38E-21
0.1667 0.0000 0.2000 1 9.25762E-21 kpt; spin; max resid(k); each
band:
3.76E-21 9.26E-21 4.85E-22 8.82E-21 2.13E-21 2.39E-21 2.29E-21 2.86E-21
8.75E-21 1.64E-21 1.58E-21 2.65E-21 7.47E-22 2.38E-21 1.88E-21 3.39E-22
8.12E-21 4.62E-21 1.90E-21 2.02E-21 3.12E-21 4.24E-21 3.35E-21 2.38E-21
0.3333 0.0000 0.2000 1 8.88053E-21 kpt; spin; max resid(k); each
band:
2.05E-21 3.98E-21 4.91E-22 7.78E-21 5.35E-21 2.70E-21 3.28E-21 4.57E-21
4.69E-21 5.26E-21 7.54E-22 4.43E-21 2.76E-21 4.03E-22 1.88E-21 5.16E-21
1.79E-21 7.00E-22 3.30E-21 8.62E-22 8.88E-21 3.10E-21 3.14E-21 2.86E-21
0.5000 0.0000 0.2000 1 8.81108E-21 kpt; spin; max resid(k); each
band:
1.01E-21 1.01E-21 3.97E-21 5.63E-21 7.45E-21 1.23E-21 1.93E-21 8.81E-21
7.89E-21 1.90E-21 2.18E-22 8.08E-21 4.82E-21 7.01E-22 3.05E-21 1.10E-22
1.89E-21 6.79E-21 2.42E-21 6.12E-21 2.14E-21 7.50E-21 2.30E-21 2.77E-21
-0.3333 0.0000 0.2000 1 9.67071E-21 kpt; spin; max resid(k); each
band:
1.92E-21 8.80E-22 6.32E-21 3.37E-21 3.51E-21 7.27E-22 1.64E-21 4.41E-21
8.72E-21 1.09E-21 5.05E-21 2.79E-21 9.06E-21 3.02E-21 4.02E-21 5.18E-22
1.05E-21 1.48E-21 2.05E-21 5.35E-21 6.55E-21 6.35E-21 2.45E-21 9.67E-21
-0.1667 0.0000 0.2000 1 9.12126E-21 kpt; spin; max resid(k); each
band:
3.12E-21 6.25E-22 3.48E-22 1.26E-21 1.87E-21 3.52E-21 2.81E-21 2.64E-21
5.99E-21 4.70E-21 7.05E-22 7.73E-21 1.62E-22 1.28E-21 3.95E-21 9.33E-22
2.19E-21 2.85E-21 5.58E-21 4.34E-21 1.97E-21 6.37E-21 6.26E-21 9.12E-21
0.0000 0.1667 0.2000 1 9.25763E-21 kpt; spin; max resid(k); each
band:
3.76E-21 9.26E-21 4.85E-22 8.82E-21 2.13E-21 2.39E-21 2.29E-21 2.86E-21
8.75E-21 1.64E-21 1.58E-21 2.65E-21 7.47E-22 2.38E-21 1.88E-21 3.39E-22
8.12E-21 4.62E-21 1.90E-21 2.02E-21 3.12E-21 4.24E-21 3.35E-21 2.38E-21
0.1667 0.1667 0.2000 1 9.44409E-21 kpt; spin; max resid(k); each
band:
7.37E-22 8.93E-21 7.14E-21 3.50E-21 5.68E-22 1.14E-21 5.82E-21 2.63E-21
8.39E-21 6.73E-22 1.92E-21 2.02E-21 3.95E-22 9.44E-21 3.47E-21 3.97E-22
9.17E-21 6.54E-22 1.84E-21 1.47E-21 5.11E-21 1.19E-21 1.10E-21 5.79E-21
0.3333 0.1667 0.2000 1 9.24457E-21 kpt; spin; max resid(k); each
band:
1.53E-21 6.85E-21 4.65E-22 5.92E-21 1.77E-21 3.24E-21 9.10E-21 3.79E-21
6.62E-21 2.59E-21 1.77E-21 1.01E-21 4.23E-22 9.13E-21 3.31E-21 9.24E-21
3.09E-21 5.86E-21 3.94E-21 4.31E-21 3.00E-21 7.67E-21 6.03E-21 6.38E-21
0.5000 0.1667 0.2000 1 9.98608E-21 kpt; spin; max resid(k); each
band:
1.90E-21 5.76E-21 6.94E-22 5.28E-21 6.49E-21 1.90E-21 8.91E-21 3.23E-21
9.50E-22 3.11E-21 3.40E-21 9.99E-21 1.78E-21 6.74E-21 2.96E-21 8.60E-22
9.82E-22 2.64E-21 9.47E-21 6.94E-22 5.54E-21 1.38E-21 5.48E-21 1.88E-21
-0.3333 0.1667 0.2000 1 9.31519E-21 kpt; spin; max resid(k); each
band:
1.72E-21 9.32E-21 5.96E-21 6.21E-21 2.46E-21 2.37E-21 5.93E-21 9.28E-21
7.53E-21 1.52E-21 8.40E-21 2.23E-22 7.50E-21 7.13E-21 1.18E-21 6.64E-21
6.27E-21 6.47E-21 1.21E-21 1.84E-21 1.28E-21 2.16E-21 1.09E-21 3.21E-21
-0.1667 0.1667 0.2000 1 8.37999E-21 kpt; spin; max resid(k); each
band:
3.51E-21 8.27E-21 7.62E-21 6.62E-21 1.65E-21 2.33E-21 3.68E-21 6.92E-21
7.60E-21 4.37E-22 6.77E-22 7.34E-21 3.85E-21 2.83E-21 8.22E-21 4.06E-22
1.12E-21 8.32E-21 8.38E-21 6.33E-21 2.99E-21 9.52E-22 6.90E-21 6.13E-21
0.0000 0.3333 0.2000 1 8.88051E-21 kpt; spin; max resid(k); each
band:
2.05E-21 3.98E-21 4.91E-22 7.78E-21 5.35E-21 2.70E-21 3.28E-21 4.57E-21
4.69E-21 5.26E-21 7.54E-22 4.43E-21 2.76E-21 4.03E-22 1.88E-21 5.16E-21
1.79E-21 7.00E-22 3.30E-21 8.62E-22 8.88E-21 3.10E-21 3.14E-21 2.86E-21
0.1667 0.3333 0.2000 1 9.24438E-21 kpt; spin; max resid(k); each
band:
1.53E-21 6.85E-21 4.65E-22 5.92E-21 1.77E-21 3.24E-21 9.10E-21 3.79E-21
6.62E-21 2.59E-21 1.77E-21 1.01E-21 4.23E-22 9.13E-21 3.31E-21 9.24E-21
3.09E-21 5.86E-21 3.94E-21 4.31E-21 3.00E-21 7.67E-21 6.03E-21 6.38E-21
0.3333 0.3333 0.2000 1 8.75751E-21 kpt; spin; max resid(k); each
band:
1.29E-21 5.75E-21 8.76E-21 5.26E-21 2.05E-21 1.09E-21 3.34E-21 2.63E-21
7.84E-21 5.39E-22 8.27E-21 3.01E-22 2.66E-22 5.21E-21 1.06E-21 1.65E-22
2.09E-21 1.14E-21 5.46E-22 2.49E-21 1.44E-21 6.77E-21 7.55E-21 4.89E-22
0.5000 0.3333 0.2000 1 8.40711E-21 kpt; spin; max resid(k); each
band:
3.50E-21 1.37E-21 7.81E-22 8.41E-21 5.10E-21 1.56E-21 4.05E-21 1.14E-21
1.96E-21 4.36E-21 6.83E-21 4.72E-21 1.69E-21 1.27E-21 3.73E-21 9.32E-22
7.14E-22 4.31E-21 2.26E-21 1.40E-21 4.28E-21 1.65E-21 8.06E-21 5.42E-21
-0.3333 0.3333 0.2000 1 9.92801E-21 kpt; spin; max resid(k); each
band:
1.78E-21 1.95E-21 2.32E-21 9.51E-22 1.23E-21 9.81E-22 6.95E-21 5.54E-21
3.65E-22 6.88E-21 2.38E-22 3.86E-21 8.59E-21 9.05E-21 4.59E-23 1.41E-21
7.35E-21 5.95E-23 2.88E-22 1.49E-21 2.35E-21 9.93E-21 9.47E-21 1.60E-21
-0.1667 0.3333 0.2000 1 8.94318E-21 kpt; spin; max resid(k); each
band:
2.18E-21 8.94E-21 5.84E-21 4.88E-21 5.47E-21 2.49E-21 2.29E-21 6.12E-21
9.65E-22 8.71E-21 7.79E-22 4.20E-22 1.30E-21 2.87E-22 2.33E-21 4.73E-21
1.46E-21 5.08E-21 2.81E-21 3.06E-21 4.99E-21 2.90E-21 1.15E-21 3.56E-21
0.0000 0.5000 0.2000 1 8.81108E-21 kpt; spin; max resid(k); each
band:
1.01E-21 1.01E-21 3.97E-21 5.63E-21 7.45E-21 1.23E-21 1.93E-21 8.81E-21
7.89E-21 1.90E-21 2.18E-22 8.08E-21 4.82E-21 7.01E-22 3.05E-21 1.10E-22
1.89E-21 6.79E-21 2.42E-21 6.12E-21 2.14E-21 7.50E-21 2.30E-21 2.77E-21
0.1667 0.5000 0.2000 1 9.98613E-21 kpt; spin; max resid(k); each
band:
1.90E-21 5.76E-21 6.94E-22 5.28E-21 6.49E-21 1.90E-21 8.91E-21 3.23E-21
9.50E-22 3.11E-21 3.40E-21 9.99E-21 1.78E-21 6.74E-21 2.96E-21 8.60E-22
9.82E-22 2.64E-21 9.47E-21 6.94E-22 5.54E-21 1.38E-21 5.48E-21 1.88E-21
0.3333 0.5000 0.2000 1 8.40711E-21 kpt; spin; max resid(k); each
band:
3.50E-21 1.37E-21 7.81E-22 8.41E-21 5.10E-21 1.56E-21 4.05E-21 1.14E-21
1.96E-21 4.36E-21 6.83E-21 4.72E-21 1.69E-21 1.27E-21 3.73E-21 9.32E-22
7.14E-22 4.31E-21 2.26E-21 1.40E-21 4.28E-21 1.65E-21 8.06E-21 5.42E-21
0.5000 0.5000 0.2000 1 9.12168E-21 kpt; spin; max resid(k); each
band:
4.41E-21 6.58E-22 7.09E-22 1.09E-21 2.51E-21 1.34E-21 2.02E-21 6.37E-21
9.12E-21 4.57E-21 5.82E-21 7.87E-21 6.73E-21 2.10E-21 2.14E-22 1.55E-21
8.80E-21 5.44E-21 2.14E-22 1.80E-21 7.13E-22 3.00E-21 1.16E-22 2.09E-21
-0.3333 0.5000 0.2000 1 8.44817E-21 kpt; spin; max resid(k); each
band:
4.40E-21 5.54E-21 8.45E-21 6.84E-22 8.47E-22 5.38E-21 1.16E-22 3.26E-21
3.32E-21 1.75E-21 7.53E-22 1.57E-22 3.93E-21 6.55E-22 4.09E-21 4.06E-22
3.70E-21 3.43E-22 8.13E-21 4.35E-21 4.29E-21 7.93E-21 2.52E-21 5.49E-22
-0.1667 0.5000 0.2000 1 9.15375E-21 kpt; spin; max resid(k); each
band:
8.15E-22 5.88E-22 8.94E-21 9.15E-21 2.56E-21 5.92E-22 4.31E-21 1.98E-21
3.84E-21 1.33E-21 7.26E-21 4.33E-21 6.09E-22 4.58E-22 1.17E-22 6.02E-21
2.74E-21 6.88E-22 3.05E-21 1.70E-21 1.70E-21 6.46E-22 1.29E-21 3.80E-21
0.0000 -0.3333 0.2000 1 9.67069E-21 kpt; spin; max resid(k); each
band:
1.92E-21 8.80E-22 6.32E-21 3.37E-21 3.51E-21 7.27E-22 1.64E-21 4.41E-21
8.72E-21 1.09E-21 5.05E-21 2.79E-21 9.06E-21 3.02E-21 4.02E-21 5.18E-22
1.05E-21 1.48E-21 2.05E-21 5.35E-21 6.55E-21 6.35E-21 2.45E-21 9.67E-21
0.1667 -0.3333 0.2000 1 9.31519E-21 kpt; spin; max resid(k); each
band:
1.72E-21 9.32E-21 5.96E-21 6.21E-21 2.46E-21 2.37E-21 5.93E-21 9.28E-21
7.53E-21 1.52E-21 8.40E-21 2.23E-22 7.50E-21 7.13E-21 1.18E-21 6.64E-21
6.27E-21 6.47E-21 1.21E-21 1.84E-21 1.28E-21 2.16E-21 1.09E-21 3.21E-21
0.3333 -0.3333 0.2000 1 9.92802E-21 kpt; spin; max resid(k); each
band:
1.78E-21 1.95E-21 2.32E-21 9.51E-22 1.23E-21 9.81E-22 6.95E-21 5.54E-21
3.65E-22 6.88E-21 2.38E-22 3.86E-21 8.59E-21 9.05E-21 4.59E-23 1.41E-21
7.35E-21 5.94E-23 2.88E-22 1.49E-21 2.35E-21 9.93E-21 9.47E-21 1.60E-21
0.5000 -0.3333 0.2000 1 8.44796E-21 kpt; spin; max resid(k); each
band:
4.40E-21 5.54E-21 8.45E-21 6.84E-22 8.47E-22 5.38E-21 1.16E-22 3.26E-21
3.32E-21 1.75E-21 7.54E-22 1.57E-22 3.92E-21 6.54E-22 4.08E-21 4.05E-22
3.70E-21 3.43E-22 8.13E-21 4.35E-21 4.30E-21 7.92E-21 2.52E-21 5.49E-22
-0.3333 -0.3333 0.2000 1 9.69949E-21 kpt; spin; max resid(k); each
band:
1.51E-21 7.02E-22 5.98E-22 6.32E-22 2.19E-21 1.09E-21 2.88E-21 6.52E-21
8.34E-21 4.23E-21 3.40E-21 9.70E-21 5.73E-21 1.76E-21 7.06E-22 1.15E-21
9.72E-22 2.80E-21 1.60E-21 4.31E-21 7.61E-22 7.69E-21 5.15E-21 2.71E-21
-0.1667 -0.3333 0.2000 1 7.66714E-21 kpt; spin; max resid(k); each
band:
2.23E-21 8.95E-22 3.10E-22 2.96E-22 8.26E-22 2.12E-21 1.10E-21 4.07E-21
5.02E-21 1.75E-22 2.01E-22 7.42E-22 4.43E-21 2.87E-22 2.62E-22 3.74E-22
1.73E-21 2.54E-21 8.72E-22 9.24E-22 4.15E-21 2.72E-21 7.67E-21 3.99E-21
outwf : prtvol=0 or 1, do not print more k-points.

loper3 : ek2= 6.7306199479E+01
f-sum rule ratio= 1.0042836941E+00 (note : ecutsm/=0)
prteigrs : about to open file tmp_1WF1_P-0000_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 92 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.00556, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 2, nband= 24, wtk= 0.01111, kpt= 0.1667 0.0000 0.0000 (reduced
coord)
-0.02159 0.01154 -0.00494 0.01585 0.00171 0.01270 -0.00543
0.02385
0.02481 0.04206 -0.08642 0.02865 -0.12292 -0.08052 -0.03948
-0.01118
0.07373 0.00089 0.01321 0.08812 0.03034 0.01326 0.00095
0.00153
kpt# 3, nband= 24, wtk= 0.01111, kpt= 0.3333 0.0000 0.0000 (reduced
coord)
-0.03947 0.04393 0.01821 -0.03422 -0.00276 0.02971 0.01209
0.01260
-0.03145 0.01384 -0.05924 -0.01070 -0.01241 -0.08292 0.04394
0.05310
-0.01105 -0.04209 0.00596 0.03340 0.03429 0.00201 -0.00560
0.00796
kpt# 4, nband= 24, wtk= 0.00556, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 5, nband= 24, wtk= 0.01111, kpt= 0.0000 0.1667 0.0000 (reduced
coord)
-0.02159 0.01154 -0.00494 0.01585 0.00171 0.01270 -0.00543
0.02385
0.02481 0.04206 -0.08642 0.02865 -0.12292 -0.08052 -0.03948
-0.01118
0.07373 0.00089 0.01321 0.08812 0.03034 0.01326 0.00095
0.00153
kpt# 6, nband= 24, wtk= 0.01111, kpt= 0.1667 0.1667 0.0000 (reduced
coord)
-0.04262 -0.01365 0.02751 0.02468 0.02972 0.00617 -0.01277
0.05461
0.03677 -0.16016 0.07515 0.04266 -0.19634 -0.15454 -0.11928
0.01000
0.02143 0.12139 0.03575 0.15012 0.05714 0.00924 0.00123
0.01397
kpt# 7, nband= 24, wtk= 0.01111, kpt= 0.3333 0.1667 0.0000 (reduced
coord)
-0.05909 0.02127 -0.01038 0.02682 0.04338 0.01182 -0.02878
0.02896
-0.03624 0.02642 -0.05763 0.01442 -0.07604 -0.14733 0.02640
0.11848
-0.04692 0.00649 -0.01862 0.04139 0.06310 0.00384 -0.00404
0.01314
kpt# 8, nband= 24, wtk= 0.01111, kpt= 0.5000 0.1667 0.0000 (reduced
coord)
-0.06536 0.02908 0.03976 0.00158 -0.00125 0.01584 -0.05332
-0.05101
-0.01361 0.05979 -0.02114 0.00059 0.06569 0.14682 -0.03653
-0.08106
-0.03862 -0.05444 0.02089 -0.01646 0.01482 -0.00572 -0.02295
0.00351
kpt# 9, nband= 24, wtk= 0.01111, kpt= -0.3333 0.1667 0.0000 (reduced
coord)
0.01842 -0.05135 0.03190 0.01825 -0.02741 0.01264 -0.07090
-0.00539
0.04206 -0.00448 0.07983 0.02576 -0.03520 0.02165 -0.00366
-0.03141
-0.00656 0.00989 0.01660 -0.01149 -0.02839 -0.00204 -0.00449
-0.01335
kpt# 10, nband= 24, wtk= 0.01111, kpt= -0.1667 0.1667 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 11, nband= 24, wtk= 0.01111, kpt= 0.0000 0.3333 0.0000 (reduced
coord)
-0.03947 0.04393 0.01821 -0.03422 -0.00276 0.02971 0.01209
0.01260
-0.03145 0.01384 -0.05924 -0.01070 -0.01241 -0.08292 0.04394
0.05310
-0.01105 -0.04209 0.00596 0.03340 0.03429 0.00201 -0.00560
0.00796
kpt# 12, nband= 24, wtk= 0.01111, kpt= 0.1667 0.3333 0.0000 (reduced
coord)
-0.05909 0.02127 -0.01038 0.02682 0.04338 0.01182 -0.02878
0.02896
-0.03624 0.02642 -0.05763 0.01442 -0.07604 -0.14733 0.02640
0.11848
-0.04692 0.00649 -0.01862 0.04139 0.06310 0.00384 -0.00404
0.01314
kpt# 13, nband= 24, wtk= 0.01111, kpt= 0.3333 0.3333 0.0000 (reduced
coord)
-0.07206 -0.01007 0.04098 0.04840 0.02041 0.00667 0.03311
-0.04196
-0.05420 0.04494 -0.08266 -0.01037 -0.05697 -0.04521 0.08480
0.06554
-0.06092 -0.06661 -0.02758 0.04939 0.03527 0.03088 0.04732
-0.02426
kpt# 14, nband= 24, wtk= 0.01111, kpt= 0.5000 0.3333 0.0000 (reduced
coord)
-0.06618 0.00977 0.06130 -0.00476 0.01310 0.00506 -0.01349
-0.00851
-0.10869 0.04836 0.04147 -0.03758 0.08948 0.06087 -0.04404
-0.03837
-0.08652 0.03710 0.01861 -0.01476 -0.03204 0.01514 0.04280
-0.03322
kpt# 15, nband= 24, wtk= 0.01111, kpt= -0.3333 0.3333 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 16, nband= 24, wtk= 0.01111, kpt= -0.1667 0.3333 0.0000 (reduced
coord)
-0.01842 0.05135 -0.03190 -0.01825 0.02741 -0.01264 0.07090
0.00539
-0.04206 0.00448 -0.07983 -0.02576 0.03520 -0.02165 0.00366
0.03141
0.00656 -0.00989 -0.01660 0.01149 0.02839 0.00204 0.00449
0.01335
kpt# 17, nband= 24, wtk= 0.00556, kpt= 0.0000 0.5000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 18, nband= 24, wtk= 0.01111, kpt= 0.1667 0.5000 0.0000 (reduced
coord)
-0.06536 0.02908 0.03976 0.00158 -0.00125 0.01584 -0.05332
-0.05101
-0.01361 0.05979 -0.02114 0.00059 0.06569 0.14682 -0.03653
-0.08106
-0.03862 -0.05444 0.02089 -0.01646 0.01482 -0.00572 -0.02295
0.00351
kpt# 19, nband= 24, wtk= 0.01111, kpt= 0.3333 0.5000 0.0000 (reduced
coord)
-0.06618 0.00977 0.06130 -0.00476 0.01310 0.00506 -0.01349
-0.00851
-0.10869 0.04836 0.04147 -0.03758 0.08948 0.06087 -0.04404
-0.03837
-0.08652 0.03710 0.01861 -0.01476 -0.03204 0.01514 0.04280
-0.03322
kpt# 20, nband= 24, wtk= 0.00556, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 21, nband= 24, wtk= 0.01111, kpt= 0.0000 0.0000 0.2000 (reduced
coord)
0.07131 -0.07320 0.00060 -0.00818 -0.02947 -0.00927 0.05626
0.00551
-0.08136 -0.05275 0.15763 0.06583 0.22522 0.03459 0.18825
-0.09673
-0.12477 0.00384 -0.03523 -0.24253 -0.03539 -0.04195 -0.02765
-0.02343
kpt# 22, nband= 24, wtk= 0.01111, kpt= 0.1667 0.0000 0.2000 (reduced
coord)
0.04949 -0.02342 -0.02472 -0.00392 -0.03649 0.00265 0.06345
-0.01226
-0.02538 0.06262 0.00227 0.04341 0.10908 0.10743 0.07617
-0.09078
-0.04542 -0.09923 -0.00899 -0.12507 -0.00193 -0.04604 -0.02689
-0.01553
kpt# 23, nband= 24, wtk= 0.01111, kpt= 0.3333 0.0000 0.2000 (reduced
coord)
0.02528 0.03568 -0.02840 -0.02566 -0.03512 0.00624 0.06943
-0.03547
0.10818 0.03923 -0.02832 -0.01701 -0.00117 -0.01462 0.02754
-0.10202
0.01363 0.00577 -0.03007 0.05260 -0.08997 0.01458 -0.01946
-0.02997
kpt# 24, nband= 24, wtk= 0.01111, kpt= 0.5000 0.0000 0.2000 (reduced
coord)
0.00070 0.07920 -0.06982 -0.03727 -0.01747 0.02456 0.07456
0.13569
-0.07343 0.06183 -0.04497 -0.09275 0.01245 -0.00041 -0.04442
-0.07346
0.06839 -0.02602 0.02101 -0.00501 -0.03365 0.03520 -0.00522
-0.03446
kpt# 25, nband= 24, wtk= 0.01111, kpt= -0.3333 0.0000 0.2000 (reduced
coord)
0.09245 -0.02791 -0.07350 -0.03658 -0.02422 0.03700 0.09470
0.06393
0.07761 0.00939 -0.13055 0.01536 -0.12529 -0.00611 -0.03393
-0.00996
-0.04913 0.13077 0.01713 0.05121 -0.00098 -0.02271 -0.03277
-0.01346
kpt# 26, nband= 24, wtk= 0.01111, kpt= -0.1667 0.0000 0.2000 (reduced
coord)
0.08732 -0.07998 -0.03029 0.03060 -0.03292 -0.02123 0.05998
0.04297
-0.01349 -0.00263 0.04054 0.11607 -0.04878 0.05375 0.00974
-0.12444
0.14968 -0.14279 0.03354 -0.04469 -0.02798 -0.01239 -0.03056
-0.02429
kpt# 27, nband= 24, wtk= 0.01111, kpt= 0.0000 0.1667 0.2000 (reduced
coord)
0.04949 -0.02342 -0.02472 -0.00392 -0.03649 0.00265 0.06345
-0.01226
-0.02538 0.06262 0.00227 0.04341 0.10908 0.10743 0.07617
-0.09078
-0.04542 -0.09923 -0.00899 -0.12507 -0.00193 -0.04604 -0.02689
-0.01553
kpt# 28, nband= 24, wtk= 0.01111, kpt= 0.1667 0.1667 0.2000 (reduced
coord)
0.02895 -0.02592 -0.03202 0.02125 -0.03006 0.01579 0.06003
-0.02988
-0.03831 0.10128 -0.03554 0.04372 0.04109 0.07597 0.03592
-0.15768
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kpt# 29, nband= 24, wtk= 0.01111, kpt= 0.3333 0.1667 0.2000 (reduced
coord)
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kpt# 30, nband= 24, wtk= 0.01111, kpt= 0.5000 0.1667 0.2000 (reduced
coord)
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kpt# 31, nband= 24, wtk= 0.01111, kpt= -0.3333 0.1667 0.2000 (reduced
coord)
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kpt# 32, nband= 24, wtk= 0.01111, kpt= -0.1667 0.1667 0.2000 (reduced
coord)
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kpt# 33, nband= 24, wtk= 0.01111, kpt= 0.0000 0.3333 0.2000 (reduced
coord)
0.02528 0.03568 -0.02840 -0.02566 -0.03512 0.00624 0.06943
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kpt# 34, nband= 24, wtk= 0.01111, kpt= 0.1667 0.3333 0.2000 (reduced
coord)
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kpt# 35, nband= 24, wtk= 0.01111, kpt= 0.3333 0.3333 0.2000 (reduced
coord)
-0.01268 -0.06170 0.04545 0.04957 0.01258 -0.01817 0.04359
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kpt# 36, nband= 24, wtk= 0.01111, kpt= 0.5000 0.3333 0.2000 (reduced
coord)
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kpt# 37, nband= 24, wtk= 0.01111, kpt= -0.3333 0.3333 0.2000 (reduced
coord)
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kpt# 38, nband= 24, wtk= 0.01111, kpt= -0.1667 0.3333 0.2000 (reduced
coord)
0.03624 0.00328 -0.00451 -0.05648 -0.01232 0.01741 -0.03975
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-0.07119
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kpt# 39, nband= 24, wtk= 0.01111, kpt= 0.0000 0.5000 0.2000 (reduced
coord)
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kpt# 40, nband= 24, wtk= 0.01111, kpt= 0.1667 0.5000 0.2000 (reduced
coord)
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kpt# 41, nband= 24, wtk= 0.01111, kpt= 0.3333 0.5000 0.2000 (reduced
coord)
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kpt# 42, nband= 24, wtk= 0.01111, kpt= 0.5000 0.5000 0.2000 (reduced
coord)
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kpt# 43, nband= 24, wtk= 0.01111, kpt= -0.3333 0.5000 0.2000 (reduced
coord)
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kpt# 44, nband= 24, wtk= 0.01111, kpt= -0.1667 0.5000 0.2000 (reduced
coord)
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kpt# 45, nband= 24, wtk= 0.01111, kpt= 0.0000 -0.3333 0.2000 (reduced
coord)
0.09245 -0.02791 -0.07350 -0.03658 -0.02422 0.03700 0.09470
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kpt# 46, nband= 24, wtk= 0.01111, kpt= 0.1667 -0.3333 0.2000 (reduced
coord)
0.06711 -0.02669 -0.04921 -0.03383 0.00928 0.01615 0.04359
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kpt# 47, nband= 24, wtk= 0.01111, kpt= 0.3333 -0.3333 0.2000 (reduced
coord)
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kpt# 48, nband= 24, wtk= 0.01111, kpt= 0.5000 -0.3333 0.2000 (reduced
coord)
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kpt# 49, nband= 24, wtk= 0.01111, kpt= -0.3333 -0.3333 0.2000 (reduced
coord)
0.08958 -0.11842 -0.03283 0.01351 0.04661 -0.00316 0.01212
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kpt# 50, nband= 24, wtk= 0.01111, kpt= -0.1667 -0.3333 0.2000 (reduced
coord)
0.10549 -0.08813 -0.02611 -0.04670 0.04281 -0.01270 -0.00065
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0.00274
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-0.03296
prteigrs : prtvol=0 or 1, do not print more k-points.

Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.82997467E+01 eigvalue= -7.37521187E+00 local=
-3.14519336E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.75945186E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.46923885E+00 enl1=
-2.89161431E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.39418400E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3394184004E+02 Ha. Also 2DEtotal= -0.923604438210E+03 eV
( non-var. 2DEtotal : -3.3941840039E+01 Ha)
================================================================================

---- first-order wavefunction calculations are completed ----

Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.4628363355 0.0000000000
1 2 0.0000008285 0.0000000000
1 3 -0.0000015081 0.0000000000
2 1 0.0000008285 0.0000000000
2 2 0.4628372922 0.0000000000
2 3 -0.0000026121 0.0000000000
3 1 -0.0000015081 0.0000000000
3 2 -0.0000026121 0.0000000000
3 3 2.3001681076 0.0000000000

WARNING : Localization tensor in reciprocal space incomplete,
transformation to cartesian coordinates may be wrong.

respfn : d/dk was computed, but no 2DTE, so no DDB output.

================================================================================
== DATASET 3
==================================================================

mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.

mkfilename : getddk/=0, take file _1WF from output of DATASET 2.

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 5.2482352 0.0000000 8.2730211 G(1)= 0.1270268 0.0000000
0.0402916
R(2)= -2.6241176 4.5451050 8.2730211 G(2)= -0.0635134 0.1100085
0.0402916
R(3)= -2.6241176 -4.5451050 8.2730211 G(3)= -0.0635134 -0.1100085
0.0402916
Unit cell volume ucvol= 5.9202848E+02 bohr^3
Angles (23,13,12)= 5.52800000E+01 5.52800000E+01 5.52800000E+01 degrees
setup1 : take into account q-point for computing boxcut.

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 53.287 => boxcut(ratio)= 2.23688

getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 66.656385 Hartrees makes boxcut=2

--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file corundum_out_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 5486, make ikpt,npw=
1 10971
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
2 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
3 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 4 5498, make ikpt,npw=
4 10996
-P-0000 - newkpt: read input wf with ikpt,npw= 2 10983, make ikpt,npw=
5 10983
-P-0000 - newkpt: read input wf with ikpt,npw= 5 10974, make ikpt,npw=
6 10974
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
7 11000
-P-0000 - newkpt: read input wf with ikpt,npw= 7 11020, make ikpt,npw=
8 11020
-P-0000 - newkpt: read input wf with ikpt,npw= 8 10999, make ikpt,npw=
9 10999
-P-0000 - newkpt: read input wf with ikpt,npw= 9 10993, make ikpt,npw=
10 10993
-P-0000 - newkpt: read input wf with ikpt,npw= 3 10998, make ikpt,npw=
11 10998
-P-0000 - newkpt: read input wf with ikpt,npw= 6 11000, make ikpt,npw=
12 11000

begin:vcard
fn:Xenophon Krokidis
n:Krokidis;Xenophon
org:Scienomics
adr:;;17 square Edouard VII;Paris;;75009;France
email;internet:Xenophon.Krokidis@Scienomics.com
title:Managing Director
tel;work:+33 (0)1 53 43 51 05
tel;fax:+ 33 (0)1 53 43 92 92
tel;cell:+33 (0)6 76 68 06 47
version:2.1
end:vcard

[abinit-forum] PDOS problem, Dev Sharma, 11/13/2009
- [abinit-forum] Elastic properties: Unknown warnings, Xenophon Krokidis, 11/14/2009
  - Re: [abinit-forum] Elastic properties: Unknown warnings, Xavier Gonze, 11/16/2009
    - Re: [abinit-forum] Elastic properties: Unknown warnings, Xenophon Krokidis, 11/20/2009
      - Re: [abinit-forum] Elastic properties: Unknown warnings, D. R. Hamann, 11/20/2009
        
        Re: [abinit-forum] Elastic properties: Unknown warnings, Xenophon Krokidis, 11/20/2009
        
        Re: [abinit-forum] Elastic properties: Unknown warnings, Xenophon Krokidis, 11/25/2009
        
        Re: [abinit-forum] Elastic properties: Unknown warnings, D. R. Hamann, 11/28/2009
- [abinit-forum] PDOS problem, Dev Sharma, 11/14/2009
  - Re: [abinit-forum] PDOS problem, Xavier Gonze, 11/16/2009