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Problem with Abinit544+MPI !

From: "john Bob" <bobjohn.lzu@gmail.com>
To: forum@abinit.org
Subject: Problem with Abinit544+MPI !
Date: Thu, 8 Nov 2007 16:22:59 +0800
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Dear Abinit developer:

I meet a strange problem while using the latest Abinit 5.4.4. The sequential binary works properly. But the parallel one can not give correct values. Some values like total energy seem enlarge linearly as the " -np " parameter. I haven't met any problem while compiling the source, and the basic tests have passed, benchmark shows it is faster than 5.3.x. I try intel fortran 10.0 and 9.1, problem is still not solved.

os: Linux 2.4.21-32.EL #1 SMP Fri Apr 15 21:02:58 EDT 2005 x86_64 x86_64 x86_64 GNU/Linux
cpu: xeon dual core 3.0 cluster

compiler : intel 10.0 and 9.1

mpi: mpich-1.2.7

configure: --enable-bigdft --enable-netcdf --enable-mpi ...

Any advise is welcome. The attachment is from tutorespfn.

Best Regards

Zhou

.Version 5.4.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel computer)

.Copyright (C) 1998-2007 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 : Thu 8 Nov 2007.

- input file -> trf1_5.in
- output file -> trf1_5.outG
- root for input files -> trf1_5i
- root for output files -> trf1_5o

DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 4 mffmem =
1
P mgfft = 12 mkmem = 10 mpssoang= 3 mpw =
77
mqgrid = 3001 natom = 2 nfft = 1728 nkpt =
10
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 1.383 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================

DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 xclevel = 1 lmnmax =
3
lnmax = 3 mband = 4 mffmem = 1 mgfft =
12
P mkmem = 128 mkqmem = 128 mk1mem = 128 mpssoang=
3
mpw = 77 mqgrid = 3001 natom = 2 nfft =
1728
nkpt = 128 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 3.389 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================

DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 5 xclevel = 1 lmnmax =
3
lnmax = 3 mband = 4 mffmem = 1 mgfft =
12
P mkmem = 128 mkqmem = 128 mk1mem = 128 mpssoang=
3
mpw = 77 mqgrid = 3001 natom = 2 nfft =
1728
nkpt = 128 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 3.521 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
diemac 9.00000000E+00
ecut 3.00000000E+00 Hartree
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 5
iscf2 -3
iscf3 5
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 4.24400000E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt -4 4 4 4 -4 4 4 4 -4
P mkmem1 10
P mkmem2 128
P mkmem3 128
P mkqmem1 10
P mkqmem2 128
P mkqmem3 128
P mk1mem1 10
P mk1mem2 128
P mk1mem3 128
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 12 12 12
nkpt1 10
nkpt2 128
nkpt3 128
nqpt1 0
nqpt2 1
nqpt3 1
nstep 15
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 2
rfdir1 0 0 0
rfdir2 1 0 0
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 2
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
0.18750 0.09375 0.09375 0.18750
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4036425516E+00 1.4036425516E+00 1.4036425516E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000

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

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.

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

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507
0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507
0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507
-0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 13al.981214.fhi
- pspatm: opening atomic psp file 13al.981214.fhi
Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm: epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is 33as.pspnc
- pspatm: opening atomic psp file 33as.pspnc
Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2.05731715564010 0.36322996461007 2.76014815959125
rchrg,fchrg,qchrg
pspatm: epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed

2.28550852E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 69 for ikpt= 4
P newkpt: treating 4 bands with npw= 74 for ikpt= 5
P newkpt: treating 4 bands with npw= 76 for ikpt= 6
P newkpt: treating 4 bands with npw= 76 for ikpt= 7
P newkpt: treating 4 bands with npw= 77 for ikpt= 8
P newkpt: treating 4 bands with npw= 76 for ikpt= 9
P newkpt: treating 4 bands with npw= 75 for ikpt= 10

setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418

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

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -9.7581269895245 -9.758E+00 1.628E-03 9.382E-01 0.000E+00
0.000E+00
ETOT 2 -9.7624102074429 -4.283E-03 3.240E-10 5.589E-02 1.218E-27
1.218E-27
ETOT 3 -9.7625281302624 -1.179E-04 7.986E-07 4.458E-02 4.061E-28
8.121E-28
ETOT 4 -9.7626758520965 -1.477E-04 9.222E-07 2.820E-03 1.117E-27
3.045E-28
ETOT 5 -9.7626832831796 -7.431E-06 6.092E-08 1.780E-04 2.792E-28
2.538E-29
ETOT 6 -9.7626836920829 -4.089E-07 2.742E-09 2.151E-05 3.490E-29
9.517E-30
ETOT 7 -9.7626837414291 -4.935E-08 4.988E-10 1.513E-06 9.566E-30
4.957E-32
ETOT 8 -9.7626837445670 -3.138E-09 1.864E-11 1.916E-07 2.478E-31
1.983E-31
ETOT 9 -9.7626837449718 -4.048E-10 3.665E-12 1.459E-08 1.983E-31
0.000E+00
ETOT 10 -9.7626837449989 -2.708E-11 1.332E-13 1.912E-09 0.000E+00
0.000E+00
ETOT 11 -9.7626837450026 -3.682E-12 2.755E-14 1.608E-10 0.000E+00
0.000E+00
ETOT 12 -9.7626837450029 -2.878E-13 9.919E-16 2.164E-11 0.000E+00
0.000E+00
ETOT 13 -9.7626837450029 1.599E-14 1.273E-17 1.540E-11 0.000E+00
0.000E+00
ETOT 14 -9.7626837450029 -4.263E-14 3.903E-16 1.100E-12 0.000E+00
0.000E+00
ETOT 15 -9.7626837450029 1.421E-14 1.342E-17 5.952E-15 0.000E+00
0.000E+00

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.88203320E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.88203320E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.88203320E-04 sigma(2 1)= 0.00000000E+00

scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 5.952E-15 exceeds tolvrs= 1.000E-18

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

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

Mean square residual over all n,k,spin= 5.3790E-18; max= 1.3418E-17
0.0000 0.0000 -0.1250 1 7.26614E-18 kpt; spin; max resid(k); each
band:
6.92E-18 7.27E-18 1.19E-19 1.19E-19
0.0000 0.0000 -0.3750 1 4.98026E-18 kpt; spin; max resid(k); each
band:
4.98E-18 4.95E-18 1.25E-19 1.25E-19
0.0000 0.1250 -0.2500 1 1.14791E-17 kpt; spin; max resid(k); each
band:
9.52E-18 1.15E-17 5.26E-18 9.92E-20
0.1250 0.1250 -0.1250 1 1.18241E-17 kpt; spin; max resid(k); each
band:
1.18E-17 1.13E-17 8.82E-20 4.21E-18
0.0000 0.1250 0.5000 1 8.05543E-18 kpt; spin; max resid(k); each
band:
8.06E-18 5.57E-18 7.88E-18 9.46E-20
0.0000 0.2500 -0.3750 1 8.61797E-18 kpt; spin; max resid(k); each
band:
5.57E-18 8.59E-18 8.62E-18 6.83E-19
0.1250 0.2500 -0.2500 1 1.22870E-17 kpt; spin; max resid(k); each
band:
9.85E-18 1.23E-17 6.86E-18 2.96E-18
0.2500 0.2500 -0.1250 1 1.34183E-17 kpt; spin; max resid(k); each
band:
1.29E-17 1.34E-17 3.74E-18 5.72E-19
0.0000 0.3750 0.5000 1 4.11047E-18 kpt; spin; max resid(k); each
band:
3.49E-18 4.11E-18 2.57E-18 3.33E-19
0.1250 0.3750 -0.3750 1 5.71466E-18 kpt; spin; max resid(k); each
band:
3.69E-18 5.71E-18 5.29E-18 3.89E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364255164700 1.40364255164700 1.40364255164700

cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570206588 5.614570206588 5.614570206588 angstroms
prteigrs : about to open file trf1_5o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.07884 Average Vxc (hartree)=
-0.33469
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced
coord)
-0.34831 0.03299 0.07884 0.07884
kpt# 2, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.3750 (reduced
coord)
-0.31097 -0.10010 0.05564 0.05564
kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 -0.2500 (reduced
coord)
-0.32072 -0.06308 0.01995 0.06499
kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.1250 0.1250 -0.1250 (reduced
coord)
-0.33314 -0.02143 0.05015 0.05249
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced
coord)
-0.29747 -0.11672 0.01923 0.04186
kpt# 6, nband= 4, wtk= 0.09375, kpt= 0.0000 0.2500 -0.3750 (reduced
coord)
-0.28877 -0.10539 -0.03600 0.03149
kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.1250 0.2500 -0.2500 (reduced
coord)
-0.29952 -0.09297 -0.01299 0.03113
kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 -0.1250 (reduced
coord)
-0.30791 -0.07156 0.00805 0.02143
kpt# 9, nband= 4, wtk= 0.09375, kpt= 0.0000 0.3750 0.5000 (reduced
coord)
-0.28309 -0.10667 -0.01759 0.00608
kpt# 10, nband= 4, wtk= 0.18750, kpt= 0.1250 0.3750 -0.3750 (reduced
coord)
-0.28170 -0.10282 -0.03908 -0.00164

,Min el dens= 2.9515E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 3.3927E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.6667
,Max el dens= 9.2541E-02 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000
, next max= 9.2541E-02 el/bohr^3 at reduced coord. 0.1667 0.5000 0.1667

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

Kinetic energy = 2.91979676879716E+00
Hartree energy = 7.88574633713519E-01
XC energy = -3.93301605977244E+00
Ewald energy = -8.47989583509473E+00
PspCore energy = 7.65414498117003E-01
Loc. psp. energy= -2.41963687418314E+00
NL psp energy= 5.96079123419715E-01
>>>>>>>>> Etotal= -9.76268374500291E+00

Other information on the energy :
Total energy(eV)= -2.65656141137174E+02 ; Band energy (Ha)=
-7.1353552542E-01
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.88203320E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.88203320E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.88203320E-04 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -8.4792E+00
GPa]
- sigma(1 1)= 8.47923332E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.47923332E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.47923332E+00 sigma(2 1)= 0.00000000E+00

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

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

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507
0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507
0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507
-0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

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

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

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

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 74 for ikpt= 4
P newkpt: treating 4 bands with npw= 74 for ikpt= 5
P newkpt: treating 4 bands with npw= 69 for ikpt= 6
P newkpt: treating 4 bands with npw= 74 for ikpt= 7
P newkpt: treating 4 bands with npw= 74 for ikpt= 8
P newkpt: treating 4 bands with npw= 76 for ikpt= 9
P newkpt: treating 4 bands with npw= 76 for ikpt= 10
P newkpt: treating 4 bands with npw= 74 for ikpt= 11
P newkpt: treating 4 bands with npw= 74 for ikpt= 12
P newkpt: treating 4 bands with npw= 74 for ikpt= 13
P newkpt: treating 4 bands with npw= 76 for ikpt= 14
P newkpt: treating 4 bands with npw= 76 for ikpt= 15
P newkpt: treating 4 bands with npw= 76 for ikpt= 16
P newkpt: treating 4 bands with npw= 76 for ikpt= 17
P newkpt: treating 4 bands with npw= 77 for ikpt= 18
P newkpt: treating 4 bands with npw= 76 for ikpt= 19
P newkpt: treating 4 bands with npw= 76 for ikpt= 20
P newkpt: treating 4 bands with npw= 74 for ikpt= 21
P newkpt: treating 4 bands with npw= 69 for ikpt= 22
P newkpt: treating 4 bands with npw= 77 for ikpt= 23
P newkpt: treating 4 bands with npw= 76 for ikpt= 24
P newkpt: treating 4 bands with npw= 76 for ikpt= 25
P newkpt: treating 4 bands with npw= 77 for ikpt= 26
P newkpt: treating 4 bands with npw= 69 for ikpt= 27
P newkpt: treating 4 bands with npw= 69 for ikpt= 28
P newkpt: treating 4 bands with npw= 74 for ikpt= 29
P newkpt: treating 4 bands with npw= 76 for ikpt= 30
P newkpt: treating 4 bands with npw= 75 for ikpt= 31
P newkpt: treating 4 bands with npw= 75 for ikpt= 32
P newkpt: treating 4 bands with npw= 76 for ikpt= 33
P newkpt: treating 4 bands with npw= 77 for ikpt= 34
P newkpt: treating 4 bands with npw= 76 for ikpt= 35
P newkpt: treating 4 bands with npw= 76 for ikpt= 36
P newkpt: treating 4 bands with npw= 75 for ikpt= 37
P newkpt: treating 4 bands with npw= 75 for ikpt= 38
P newkpt: treating 4 bands with npw= 76 for ikpt= 39
P newkpt: treating 4 bands with npw= 75 for ikpt= 40
P newkpt: treating 4 bands with npw= 75 for ikpt= 41
P newkpt: treating 4 bands with npw= 76 for ikpt= 42
P newkpt: treating 4 bands with npw= 76 for ikpt= 43
P newkpt: treating 4 bands with npw= 75 for ikpt= 44
P newkpt: treating 4 bands with npw= 75 for ikpt= 45
P newkpt: treating 4 bands with npw= 77 for ikpt= 46
P newkpt: treating 4 bands with npw= 76 for ikpt= 47
P newkpt: treating 4 bands with npw= 69 for ikpt= 48
P newkpt: treating 4 bands with npw= 65 for ikpt= 49
P newkpt: treating 4 bands with npw= 65 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -8.3114099167697 -8.311E+00 2.709E-02 0.000E+00
ETOT 2 -8.3153468969932 -3.937E-03 1.678E-05 0.000E+00
ETOT 3 -8.3153482705762 -1.374E-06 4.304E-09 0.000E+00
ETOT 4 -8.3153482713980 -8.218E-10 6.755E-12 0.000E+00
ETOT 5 -8.3153482713988 -7.088E-13 9.994E-15 0.000E+00
ETOT 6 -8.3153482713988 -7.816E-14 1.690E-17 0.000E+00
ETOT 7 -8.3153482713988 -1.776E-15 2.558E-20 0.000E+00
ETOT 8 -8.3153482713988 3.553E-15 9.941E-23 0.000E+00

At SCF step 8 max residual= 9.94E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================

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

Mean square residual over all n,k,spin= 3.5796E-23; max= 9.9414E-23
0.0000 0.0000 -0.1250 1 7.65656E-23 kpt; spin; max resid(k); each
band:
7.66E-23 4.95E-23 9.26E-24 3.87E-23
0.0000 0.0000 -0.3750 1 7.55202E-23 kpt; spin; max resid(k); each
band:
8.22E-24 7.55E-23 4.39E-23 6.04E-23
0.0000 0.1250 -0.2500 1 5.76323E-23 kpt; spin; max resid(k); each
band:
3.57E-23 2.23E-23 5.76E-23 3.91E-23
0.0000 0.2500 -0.1250 1 5.76319E-23 kpt; spin; max resid(k); each
band:
3.57E-23 2.23E-23 5.76E-23 3.91E-23
0.1250 0.0000 -0.2500 1 8.70537E-23 kpt; spin; max resid(k); each
band:
1.20E-23 6.26E-23 7.03E-23 8.71E-23
0.1250 0.1250 -0.1250 1 6.44446E-23 kpt; spin; max resid(k); each
band:
1.77E-23 2.91E-23 6.44E-23 3.02E-23
0.2500 0.0000 -0.1250 1 3.18712E-23 kpt; spin; max resid(k); each
band:
3.19E-23 2.28E-23 1.66E-23 1.73E-23
0.0000 0.1250 0.5000 1 7.47813E-23 kpt; spin; max resid(k); each
band:
5.16E-23 2.32E-23 9.36E-24 7.48E-23
0.0000 0.2500 -0.3750 1 6.42184E-23 kpt; spin; max resid(k); each
band:
1.69E-23 6.42E-23 4.08E-23 8.68E-24
0.0000 0.3750 -0.2500 1 6.42185E-23 kpt; spin; max resid(k); each
band:
1.69E-23 6.42E-23 4.08E-23 8.68E-24
0.0000 0.5000 -0.1250 1 7.47897E-23 kpt; spin; max resid(k); each
band:
5.16E-23 2.32E-23 9.36E-24 7.48E-23
0.1250 0.0000 0.5000 1 8.82954E-23 kpt; spin; max resid(k); each
band:
8.83E-23 1.70E-23 2.90E-23 6.46E-23
0.1250 0.1250 -0.3750 1 7.47833E-23 kpt; spin; max resid(k); each
band:
5.16E-23 2.32E-23 9.36E-24 7.48E-23
0.1250 0.2500 -0.2500 1 7.20301E-23 kpt; spin; max resid(k); each
band:
7.20E-23 4.26E-23 6.45E-24 3.67E-23
0.1250 0.3750 -0.1250 1 8.52799E-23 kpt; spin; max resid(k); each
band:
3.85E-23 8.53E-23 5.92E-23 5.00E-23
0.2500 0.0000 -0.3750 1 5.20202E-23 kpt; spin; max resid(k); each
band:
4.34E-23 5.20E-23 2.23E-23 4.05E-23
0.2500 0.1250 -0.2500 1 9.85796E-23 kpt; spin; max resid(k); each
band:
9.86E-23 7.44E-24 1.70E-23 8.62E-23
0.2500 0.2500 -0.1250 1 4.95697E-23 kpt; spin; max resid(k); each
band:
3.53E-23 4.96E-23 6.28E-24 2.46E-23
0.3750 0.0000 -0.2500 1 9.18996E-23 kpt; spin; max resid(k); each
band:
3.32E-23 1.28E-23 9.19E-23 2.69E-23
0.3750 0.1250 -0.1250 1 5.98277E-23 kpt; spin; max resid(k); each
band:
5.98E-23 5.79E-23 9.93E-24 4.58E-23
0.5000 0.0000 -0.1250 1 5.26271E-23 kpt; spin; max resid(k); each
band:
7.42E-24 2.77E-23 5.26E-23 4.14E-23
0.0000 0.1250 0.2500 1 6.44418E-23 kpt; spin; max resid(k); each
band:
1.77E-23 2.91E-23 6.44E-23 3.02E-23
0.0000 0.2500 0.3750 1 4.95698E-23 kpt; spin; max resid(k); each
band:
3.53E-23 4.96E-23 6.28E-24 2.46E-23
0.0000 0.3750 0.5000 1 4.05042E-23 kpt; spin; max resid(k); each
band:
2.95E-23 4.05E-23 1.70E-23 1.73E-23
0.0000 0.5000 -0.3750 1 4.05044E-23 kpt; spin; max resid(k); each
band:
2.95E-23 4.05E-23 1.70E-23 1.73E-23
0.0000 -0.3750 -0.2500 1 4.95697E-23 kpt; spin; max resid(k); each
band:
3.53E-23 4.96E-23 6.28E-24 2.46E-23
0.0000 -0.2500 -0.1250 1 6.44399E-23 kpt; spin; max resid(k); each
band:
1.77E-23 2.91E-23 6.44E-23 3.02E-23
0.1250 0.0000 0.2500 1 1.42358E-23 kpt; spin; max resid(k); each
band:
1.71E-24 1.42E-23 8.52E-24 6.32E-24
0.1250 0.1250 0.3750 1 5.76320E-23 kpt; spin; max resid(k); each
band:
3.57E-23 2.23E-23 5.76E-23 3.91E-23
0.1250 0.2500 0.5000 1 7.20301E-23 kpt; spin; max resid(k); each
band:
7.20E-23 4.26E-23 6.45E-24 3.67E-23
0.1250 0.3750 -0.3750 1 4.50742E-23 kpt; spin; max resid(k); each
band:
1.15E-23 1.68E-23 4.51E-23 8.40E-25
0.1250 0.5000 -0.2500 1 9.61767E-23 kpt; spin; max resid(k); each
band:
6.46E-23 9.62E-23 1.60E-23 8.83E-24
0.1250 -0.3750 -0.1250 1 9.85796E-23 kpt; spin; max resid(k); each
band:
9.86E-23 7.44E-24 1.70E-23 8.62E-23
0.2500 0.0000 0.3750 1 1.77406E-23 kpt; spin; max resid(k); each
band:
1.03E-23 1.77E-23 1.72E-23 8.50E-24
0.2500 0.1250 0.5000 1 8.52798E-23 kpt; spin; max resid(k); each
band:
3.85E-23 8.53E-23 5.92E-23 5.00E-23
0.2500 0.2500 -0.3750 1 6.42183E-23 kpt; spin; max resid(k); each
band:
1.69E-23 6.42E-23 4.08E-23 8.68E-24
0.2500 0.3750 -0.2500 1 4.50738E-23 kpt; spin; max resid(k); each
band:
1.15E-23 1.68E-23 4.51E-23 8.40E-25
0.2500 0.5000 -0.1250 1 5.10271E-23 kpt; spin; max resid(k); each
band:
1.76E-24 1.26E-23 5.10E-23 1.90E-24
0.3750 0.0000 0.5000 1 3.59482E-23 kpt; spin; max resid(k); each
band:
3.59E-23 3.30E-23 1.41E-23 6.17E-24
0.3750 0.1250 -0.3750 1 5.10275E-23 kpt; spin; max resid(k); each
band:
1.76E-24 1.26E-23 5.10E-23 1.90E-24
0.3750 0.2500 -0.2500 1 9.61769E-23 kpt; spin; max resid(k); each
band:
6.46E-23 9.62E-23 1.60E-23 8.83E-24
0.3750 0.3750 -0.1250 1 4.05040E-23 kpt; spin; max resid(k); each
band:
2.95E-23 4.05E-23 1.70E-23 1.73E-23
0.5000 0.0000 -0.3750 1 7.98163E-23 kpt; spin; max resid(k); each
band:
1.96E-23 7.98E-23 2.52E-23 4.24E-23
0.5000 0.1250 -0.2500 1 6.63174E-23 kpt; spin; max resid(k); each
band:
6.63E-23 1.51E-23 4.82E-23 1.25E-23
0.5000 0.2500 -0.1250 1 6.63173E-23 kpt; spin; max resid(k); each
band:
6.63E-23 1.51E-23 4.82E-23 1.25E-23
-0.3750 0.0000 -0.2500 1 3.58912E-23 kpt; spin; max resid(k); each
band:
2.59E-23 3.59E-23 1.71E-23 1.56E-23
-0.3750 0.1250 -0.1250 1 5.98277E-23 kpt; spin; max resid(k); each
band:
5.98E-23 5.79E-23 9.93E-24 4.58E-23
-0.2500 0.0000 -0.1250 1 5.65755E-23 kpt; spin; max resid(k); each
band:
5.66E-23 7.54E-24 1.42E-23 5.43E-23
0.0000 0.1250 0.0000 1 9.94140E-23 kpt; spin; max resid(k); each
band:
7.66E-23 4.95E-23 1.25E-23 9.94E-23
0.1250 0.0000 0.0000 1 6.32522E-23 kpt; spin; max resid(k); each
band:
4.70E-23 4.97E-23 6.33E-23 6.33E-23
outwf : prtvol=0 or 1, do not print more k-points.

loper3 : ek2= 1.6833336546E+01
f-sum rule ratio= 1.0028582987E+00
prteigrs : about to open file trf1_5_1WF1_P-0000_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.00781, kpt= 0.0000 0.0000 -0.1250 (reduced
coord)
0.03070 -0.19840 -0.02943 -0.02943
kpt# 2, nband= 4, wtk= 0.00781, kpt= 0.0000 0.0000 -0.3750 (reduced
coord)
0.05215 -0.11973 -0.01823 -0.01823
kpt# 3, nband= 4, wtk= 0.00781, kpt= 0.0000 0.1250 -0.2500 (reduced
coord)
0.02108 -0.14722 0.17326 -0.02014
kpt# 4, nband= 4, wtk= 0.00781, kpt= 0.0000 0.2500 -0.1250 (reduced
coord)
-0.02108 0.14722 -0.17326 0.02014
kpt# 5, nband= 4, wtk= 0.00781, kpt= 0.1250 0.0000 -0.2500 (reduced
coord)
0.12509 -0.15881 -0.45017 -0.08099
kpt# 6, nband= 4, wtk= 0.00781, kpt= 0.1250 0.1250 -0.1250 (reduced
coord)
0.08564 -0.21181 -0.12436 -0.17704
kpt# 7, nband= 4, wtk= 0.00781, kpt= 0.2500 0.0000 -0.1250 (reduced
coord)
0.16725 -0.45326 -0.10366 -0.12127
kpt# 8, nband= 4, wtk= 0.00781, kpt= 0.0000 0.1250 0.5000 (reduced
coord)
-0.05023 0.00884 0.23271 0.05209
kpt# 9, nband= 4, wtk= 0.00781, kpt= 0.0000 0.2500 -0.3750 (reduced
coord)
-0.01799 -0.07954 0.17474 0.02078
kpt# 10, nband= 4, wtk= 0.00781, kpt= 0.0000 0.3750 -0.2500 (reduced
coord)
0.01799 0.07954 -0.17474 -0.02078
kpt# 11, nband= 4, wtk= 0.00781, kpt= 0.0000 0.5000 -0.1250 (reduced
coord)
0.05023 -0.00884 -0.23271 -0.05209
kpt# 12, nband= 4, wtk= 0.00781, kpt= 0.1250 0.0000 0.5000 (reduced
coord)
0.03643 0.10827 -0.38279 -0.14383
kpt# 13, nband= 4, wtk= 0.00781, kpt= 0.1250 0.1250 -0.3750 (reduced
coord)
0.05023 -0.00884 -0.23271 -0.05209
kpt# 14, nband= 4, wtk= 0.00781, kpt= 0.1250 0.2500 -0.2500 (reduced
coord)
0.05168 -0.10158 0.12171 -0.19198
kpt# 15, nband= 4, wtk= 0.00781, kpt= 0.1250 0.3750 -0.1250 (reduced
coord)
0.03895 0.10439 -0.14791 -0.23707
kpt# 16, nband= 4, wtk= 0.00781, kpt= 0.2500 0.0000 -0.3750 (reduced
coord)
0.09841 0.04898 -0.30365 -0.15722
kpt# 17, nband= 4, wtk= 0.00781, kpt= 0.2500 0.1250 -0.2500 (reduced
coord)
0.12534 -0.06014 -0.36320 -0.15071
kpt# 18, nband= 4, wtk= 0.00781, kpt= 0.2500 0.2500 -0.1250 (reduced
coord)
0.11417 -0.18088 -0.14760 -0.08964
kpt# 19, nband= 4, wtk= 0.00781, kpt= 0.3750 0.0000 -0.2500 (reduced
coord)
0.06243 -0.11010 0.04584 -0.11565
kpt# 20, nband= 4, wtk= 0.00781, kpt= 0.3750 0.1250 -0.1250 (reduced
coord)
0.13807 -0.26610 -0.09358 -0.10562
kpt# 21, nband= 4, wtk= 0.00781, kpt= 0.5000 0.0000 -0.1250 (reduced
coord)
-0.06403 0.12595 0.08264 -0.03964
kpt# 22, nband= 4, wtk= 0.00781, kpt= 0.0000 0.1250 0.2500 (reduced
coord)
-0.08564 0.21181 0.12436 0.17704
kpt# 23, nband= 4, wtk= 0.00781, kpt= 0.0000 0.2500 0.3750 (reduced
coord)
-0.11417 0.18088 0.14760 0.08964
kpt# 24, nband= 4, wtk= 0.00781, kpt= 0.0000 0.3750 0.5000 (reduced
coord)
-0.06563 0.08733 0.05287 0.03133
kpt# 25, nband= 4, wtk= 0.00781, kpt= 0.0000 0.5000 -0.3750 (reduced
coord)
0.06563 -0.08733 -0.05287 -0.03133
kpt# 26, nband= 4, wtk= 0.00781, kpt= 0.0000 -0.3750 -0.2500 (reduced
coord)
0.11417 -0.18088 -0.14760 -0.08964
kpt# 27, nband= 4, wtk= 0.00781, kpt= 0.0000 -0.2500 -0.1250 (reduced
coord)
0.08564 -0.21181 -0.12436 -0.17704
kpt# 28, nband= 4, wtk= 0.00781, kpt= 0.1250 0.0000 0.2500 (reduced
coord)
0.03198 0.09242 -0.14993 -0.22645
kpt# 29, nband= 4, wtk= 0.00781, kpt= 0.1250 0.1250 0.3750 (reduced
coord)
-0.02108 0.14722 -0.17326 0.02014
kpt# 30, nband= 4, wtk= 0.00781, kpt= 0.1250 0.2500 0.5000 (reduced
coord)
-0.05168 0.10158 -0.12171 0.19198
kpt# 31, nband= 4, wtk= 0.00781, kpt= 0.1250 0.3750 -0.3750 (reduced
coord)
-0.02589 0.03706 0.07414 -0.12454
kpt# 32, nband= 4, wtk= 0.00781, kpt= 0.1250 0.5000 -0.2500 (reduced
coord)
0.06274 0.01472 -0.07639 -0.26119
kpt# 33, nband= 4, wtk= 0.00781, kpt= 0.1250 -0.3750 -0.1250 (reduced
coord)
0.12534 -0.06014 -0.36320 -0.15071
kpt# 34, nband= 4, wtk= 0.00781, kpt= 0.2500 0.0000 0.3750 (reduced
coord)
0.07845 -0.04877 -0.05416 -0.13697
kpt# 35, nband= 4, wtk= 0.00781, kpt= 0.2500 0.1250 0.5000 (reduced
coord)
0.03895 0.10439 -0.14791 -0.23707
kpt# 36, nband= 4, wtk= 0.00781, kpt= 0.2500 0.2500 -0.3750 (reduced
coord)
0.01799 0.07954 -0.17474 -0.02078
kpt# 37, nband= 4, wtk= 0.00781, kpt= 0.2500 0.3750 -0.2500 (reduced
coord)
0.02589 -0.03706 -0.07414 0.12454
kpt# 38, nband= 4, wtk= 0.00781, kpt= 0.2500 0.5000 -0.1250 (reduced
coord)
0.05450 -0.00540 0.01098 -0.17205
kpt# 39, nband= 4, wtk= 0.00781, kpt= 0.3750 0.0000 0.5000 (reduced
coord)
0.05792 -0.10840 0.18471 -0.08695
kpt# 40, nband= 4, wtk= 0.00781, kpt= 0.3750 0.1250 -0.3750 (reduced
coord)
0.05450 -0.00540 0.01098 -0.17205
kpt# 41, nband= 4, wtk= 0.00781, kpt= 0.3750 0.2500 -0.2500 (reduced
coord)
0.06274 0.01472 -0.07639 -0.26119
kpt# 42, nband= 4, wtk= 0.00781, kpt= 0.3750 0.3750 -0.1250 (reduced
coord)
0.06563 -0.08733 -0.05287 -0.03133
kpt# 43, nband= 4, wtk= 0.00781, kpt= 0.5000 0.0000 -0.3750 (reduced
coord)
-0.07334 0.06626 0.29046 -0.02430
kpt# 44, nband= 4, wtk= 0.00781, kpt= 0.5000 0.1250 -0.2500 (reduced
coord)
-0.03413 0.01694 0.16151 -0.03540
kpt# 45, nband= 4, wtk= 0.00781, kpt= 0.5000 0.2500 -0.1250 (reduced
coord)
0.03413 -0.01694 -0.16151 0.03540
kpt# 46, nband= 4, wtk= 0.00781, kpt= -0.3750 0.0000 -0.2500 (reduced
coord)
-0.14989 0.31300 0.24103 0.04231
kpt# 47, nband= 4, wtk= 0.00781, kpt= -0.3750 0.1250 -0.1250 (reduced
coord)
-0.13807 0.26610 0.09358 0.10562
kpt# 48, nband= 4, wtk= 0.00781, kpt= -0.2500 0.0000 -0.1250 (reduced
coord)
-0.13929 0.51605 0.09880 0.12763
kpt# 49, nband= 4, wtk= 0.00781, kpt= 0.0000 0.1250 0.0000 (reduced
coord)
-0.03070 0.19840 0.02943 0.02943
kpt# 50, nband= 4, wtk= 0.00781, kpt= 0.1250 0.0000 0.0000 (reduced
coord)
0.09210 -0.59520 -0.08830 -0.08830
prteigrs : prtvol=0 or 1, do not print more k-points.

Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.21582276E+01 eigvalue= -1.19796312E+00 local=
-1.73372854E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.68814513E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.69236923E+00 enl1=
2.50754708E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.31534827E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.8315348271E+01 Ha. Also 2DEtotal= -0.226272139064E+03 eV
( non-var. 2DEtotal : -8.3153482714E+00 Ha)
================================================================================

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

Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 1.8395071040 0.0000000000
2 3 1.8395071040 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 1.8395071040 0.0000000000
3 3 1.8395071040 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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507
0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507
0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507
-0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 1 ipert= 2
3) idir= 1 ipert= 4

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

The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
5 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
6 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
8 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
9 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
10 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
11 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
12 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
13 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
15 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
18 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
19 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
20 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
21 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
23 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
25 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
26 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
27 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
28 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
29 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
34 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
35 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
37 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
39 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
40 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
41 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
42 65
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
43 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
44 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
45 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
46 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
47 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
49 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
50 74
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
5 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
6 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
8 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
9 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
10 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
11 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
12 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
13 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
15 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
18 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
19 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
20 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
21 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
23 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
25 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
26 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
27 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
28 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
29 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
34 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
35 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
37 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
39 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
40 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
41 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
42 65
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
43 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
44 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
45 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
46 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
47 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
49 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
50 74
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 74 for ikpt= 4
P newkpt: treating 4 bands with npw= 69 for ikpt= 5
P newkpt: treating 4 bands with npw= 74 for ikpt= 6
P newkpt: treating 4 bands with npw= 74 for ikpt= 7
P newkpt: treating 4 bands with npw= 76 for ikpt= 8
P newkpt: treating 4 bands with npw= 74 for ikpt= 9
P newkpt: treating 4 bands with npw= 74 for ikpt= 10
P newkpt: treating 4 bands with npw= 76 for ikpt= 11
P newkpt: treating 4 bands with npw= 76 for ikpt= 12
P newkpt: treating 4 bands with npw= 76 for ikpt= 13
P newkpt: treating 4 bands with npw= 76 for ikpt= 14
P newkpt: treating 4 bands with npw= 77 for ikpt= 15
P newkpt: treating 4 bands with npw= 76 for ikpt= 16
P newkpt: treating 4 bands with npw= 76 for ikpt= 17
P newkpt: treating 4 bands with npw= 74 for ikpt= 18
P newkpt: treating 4 bands with npw= 69 for ikpt= 19
P newkpt: treating 4 bands with npw= 77 for ikpt= 20
P newkpt: treating 4 bands with npw= 76 for ikpt= 21
P newkpt: treating 4 bands with npw= 69 for ikpt= 22
P newkpt: treating 4 bands with npw= 74 for ikpt= 23
P newkpt: treating 4 bands with npw= 76 for ikpt= 24
P newkpt: treating 4 bands with npw= 75 for ikpt= 25
P newkpt: treating 4 bands with npw= 75 for ikpt= 26
P newkpt: treating 4 bands with npw= 76 for ikpt= 27
P newkpt: treating 4 bands with npw= 77 for ikpt= 28
P newkpt: treating 4 bands with npw= 76 for ikpt= 29
P newkpt: treating 4 bands with npw= 76 for ikpt= 30
P newkpt: treating 4 bands with npw= 75 for ikpt= 31
P newkpt: treating 4 bands with npw= 75 for ikpt= 32
P newkpt: treating 4 bands with npw= 76 for ikpt= 33
P newkpt: treating 4 bands with npw= 75 for ikpt= 34
P newkpt: treating 4 bands with npw= 75 for ikpt= 35
P newkpt: treating 4 bands with npw= 76 for ikpt= 36
P newkpt: treating 4 bands with npw= 76 for ikpt= 37
P newkpt: treating 4 bands with npw= 75 for ikpt= 38
P newkpt: treating 4 bands with npw= 77 for ikpt= 39
P newkpt: treating 4 bands with npw= 69 for ikpt= 40
P newkpt: treating 4 bands with npw= 65 for ikpt= 41
P newkpt: treating 4 bands with npw= 65 for ikpt= 42
P newkpt: treating 4 bands with npw= 69 for ikpt= 43
P newkpt: treating 4 bands with npw= 77 for ikpt= 44
P newkpt: treating 4 bands with npw= 76 for ikpt= 45
P newkpt: treating 4 bands with npw= 76 for ikpt= 46
P newkpt: treating 4 bands with npw= 77 for ikpt= 47
P newkpt: treating 4 bands with npw= 69 for ikpt= 48
P newkpt: treating 4 bands with npw= 69 for ikpt= 49
P newkpt: treating 4 bands with npw= 74 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.5156050423231 -1.464E+01 1.146E-02 1.947E+02
ETOT 2 5.0216332120413 -1.494E+00 9.267E-04 2.027E+00
ETOT 3 5.0082678671796 -1.337E-02 4.772E-06 7.929E-02
ETOT 4 5.0078677942917 -4.001E-04 1.980E-07 2.712E-03
ETOT 5 5.0078558843735 -1.191E-05 6.103E-09 5.074E-05
ETOT 6 5.0078557503618 -1.340E-07 1.258E-10 9.613E-06
ETOT 7 5.0078557000521 -5.031E-08 2.768E-11 3.841E-07
ETOT 8 5.0078556984618 -1.590E-09 2.983E-12 6.089E-09

At SCF step 8 vres2 = 6.09E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
================================================================================

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

Mean square residual over all n,k,spin= 3.2409E-13; max= 2.9832E-12
0.0000 0.0000 -0.1250 1 6.67643E-13 kpt; spin; max resid(k); each
band:
3.09E-13 6.68E-13 5.67E-14 3.26E-13
0.0000 0.0000 -0.3750 1 3.42639E-13 kpt; spin; max resid(k); each
band:
1.87E-13 2.61E-13 9.54E-14 3.43E-13
0.0000 0.1250 -0.2500 1 3.81991E-13 kpt; spin; max resid(k); each
band:
1.62E-13 3.82E-13 2.97E-13 2.64E-13
0.1250 0.0000 -0.2500 1 5.45097E-13 kpt; spin; max resid(k); each
band:
3.83E-13 3.81E-13 5.45E-13 1.47E-13
0.1250 0.1250 -0.1250 1 5.17343E-13 kpt; spin; max resid(k); each
band:
3.34E-13 5.17E-13 5.95E-14 6.37E-14
0.2500 0.0000 -0.1250 1 5.50341E-13 kpt; spin; max resid(k); each
band:
5.50E-13 5.47E-13 7.18E-14 2.06E-13
0.0000 0.1250 0.5000 1 5.03618E-13 kpt; spin; max resid(k); each
band:
1.57E-13 2.17E-13 1.49E-13 5.04E-13
0.0000 0.2500 -0.3750 1 7.57501E-13 kpt; spin; max resid(k); each
band:
7.83E-14 3.05E-13 1.12E-13 7.58E-13
0.1250 0.0000 0.5000 1 4.75908E-13 kpt; spin; max resid(k); each
band:
2.18E-13 4.76E-13 2.20E-13 2.08E-13
0.1250 0.1250 -0.3750 1 4.76794E-13 kpt; spin; max resid(k); each
band:
2.05E-13 4.77E-13 2.10E-13 2.06E-13
0.1250 0.2500 -0.2500 1 3.93829E-13 kpt; spin; max resid(k); each
band:
2.15E-13 3.94E-13 3.10E-13 1.70E-13
0.1250 0.3750 -0.1250 1 3.91655E-13 kpt; spin; max resid(k); each
band:
2.20E-13 3.92E-13 3.24E-13 1.79E-13
0.2500 0.0000 -0.3750 1 5.67961E-13 kpt; spin; max resid(k); each
band:
3.24E-14 5.68E-13 2.41E-13 2.91E-13
0.2500 0.1250 -0.2500 1 4.66547E-13 kpt; spin; max resid(k); each
band:
3.74E-14 4.67E-13 2.47E-13 4.25E-13
0.2500 0.2500 -0.1250 1 7.79997E-13 kpt; spin; max resid(k); each
band:
4.50E-14 4.84E-13 7.80E-13 8.79E-14
0.3750 0.0000 -0.2500 1 6.12272E-13 kpt; spin; max resid(k); each
band:
4.47E-14 3.90E-13 6.12E-13 2.97E-13
0.3750 0.1250 -0.1250 1 6.83866E-13 kpt; spin; max resid(k); each
band:
3.94E-14 3.63E-13 6.84E-13 3.45E-13
0.5000 0.0000 -0.1250 1 4.33409E-13 kpt; spin; max resid(k); each
band:
4.97E-14 4.33E-13 9.49E-14 2.20E-13
0.0000 0.1250 0.2500 1 3.16031E-13 kpt; spin; max resid(k); each
band:
9.94E-14 3.16E-13 1.43E-13 5.09E-14
0.0000 0.2500 0.3750 1 1.98027E-13 kpt; spin; max resid(k); each
band:
1.38E-13 1.98E-13 1.07E-13 1.87E-13
0.0000 0.3750 0.5000 1 1.92334E-13 kpt; spin; max resid(k); each
band:
1.12E-13 1.90E-13 1.10E-13 1.92E-13
0.1250 0.0000 0.2500 1 5.16428E-13 kpt; spin; max resid(k); each
band:
3.51E-13 5.16E-13 5.96E-14 7.39E-14
0.1250 0.1250 0.3750 1 5.71215E-13 kpt; spin; max resid(k); each
band:
3.81E-13 3.79E-13 5.71E-13 1.68E-13
0.1250 0.2500 0.5000 1 5.75286E-13 kpt; spin; max resid(k); each
band:
4.35E-13 2.98E-13 4.84E-13 5.75E-13
0.1250 0.3750 -0.3750 1 8.10529E-13 kpt; spin; max resid(k); each
band:
2.83E-13 2.93E-13 2.02E-13 8.11E-13
0.1250 0.5000 -0.2500 1 8.15404E-13 kpt; spin; max resid(k); each
band:
2.83E-13 2.97E-13 1.96E-13 8.15E-13
0.1250 -0.3750 -0.1250 1 5.94427E-13 kpt; spin; max resid(k); each
band:
4.39E-13 3.01E-13 4.67E-13 5.94E-13
0.2500 0.0000 0.3750 1 8.14453E-13 kpt; spin; max resid(k); each
band:
4.39E-14 4.81E-13 8.14E-13 8.87E-14
0.2500 0.1250 0.5000 1 4.66406E-13 kpt; spin; max resid(k); each
band:
3.58E-14 4.66E-13 2.77E-13 4.11E-13
0.2500 0.2500 -0.3750 1 5.73774E-13 kpt; spin; max resid(k); each
band:
2.93E-14 5.74E-13 2.51E-13 2.87E-13
0.2500 0.3750 -0.2500 1 4.21047E-13 kpt; spin; max resid(k); each
band:
2.00E-14 4.21E-13 3.54E-13 3.08E-13
0.2500 0.5000 -0.1250 1 4.23751E-13 kpt; spin; max resid(k); each
band:
2.03E-14 4.24E-13 3.51E-13 3.19E-13
0.3750 0.0000 0.5000 1 9.88373E-13 kpt; spin; max resid(k); each
band:
3.28E-14 5.09E-13 9.88E-13 1.12E-13
0.3750 0.1250 -0.3750 1 4.58222E-13 kpt; spin; max resid(k); each
band:
2.46E-13 4.06E-13 2.45E-13 4.58E-13
0.3750 0.2500 -0.2500 1 4.57029E-13 kpt; spin; max resid(k); each
band:
2.49E-13 4.08E-13 2.42E-13 4.57E-13
0.3750 0.3750 -0.1250 1 9.80410E-13 kpt; spin; max resid(k); each
band:
3.22E-14 5.13E-13 9.80E-13 1.10E-13
0.5000 0.0000 -0.3750 1 1.33714E-12 kpt; spin; max resid(k); each
band:
3.92E-14 3.95E-13 1.34E-12 1.12E-13
0.5000 0.1250 -0.2500 1 5.49151E-13 kpt; spin; max resid(k); each
band:
2.25E-14 3.17E-13 5.49E-13 3.18E-13
-0.3750 0.0000 -0.2500 1 2.89945E-13 kpt; spin; max resid(k); each
band:
4.90E-14 2.90E-13 1.27E-13 8.64E-14
-0.2500 0.0000 -0.1250 1 6.69863E-13 kpt; spin; max resid(k); each
band:
4.53E-13 6.70E-13 5.44E-14 1.29E-13
0.1250 0.0000 0.0000 1 2.65109E-13 kpt; spin; max resid(k); each
band:
2.65E-13 1.52E-13 1.48E-13 2.72E-14
0.1250 0.1250 0.1250 1 1.94666E-13 kpt; spin; max resid(k); each
band:
1.95E-13 1.51E-13 1.48E-13 2.73E-14
0.1250 0.2500 0.2500 1 6.74550E-13 kpt; spin; max resid(k); each
band:
2.43E-13 6.75E-13 1.20E-14 2.24E-13
0.1250 0.3750 0.3750 1 4.52347E-13 kpt; spin; max resid(k); each
band:
4.52E-13 3.20E-13 1.62E-13 1.12E-14
0.1250 0.5000 0.5000 1 2.98316E-12 kpt; spin; max resid(k); each
band:
3.40E-14 2.73E-13 2.98E-12 1.23E-14
0.1250 -0.3750 -0.3750 1 2.96747E-12 kpt; spin; max resid(k); each
band:
3.50E-14 2.81E-13 2.97E-12 1.30E-14
0.1250 -0.2500 -0.2500 1 4.82124E-13 kpt; spin; max resid(k); each
band:
4.82E-13 3.53E-13 1.57E-13 1.33E-14
0.1250 -0.1250 -0.1250 1 7.40378E-13 kpt; spin; max resid(k); each
band:
2.47E-13 7.40E-13 1.14E-14 2.14E-13
0.2500 0.1250 0.2500 1 6.19224E-13 kpt; spin; max resid(k); each
band:
4.38E-13 6.19E-13 5.40E-14 1.35E-13
0.2500 0.2500 0.3750 1 5.29713E-13 kpt; spin; max resid(k); each
band:
5.30E-13 4.95E-13 7.49E-14 1.56E-13
outwf : prtvol=0 or 1, do not print more k-points.

Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.89159513E+01 eigvalue= 6.44876654E-01 local=
-1.10545761E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.49261240E+01 Hartree= 3.64458893E+00 xc=
-1.67029721E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 5.66829629E+00 enl1=
-1.73715629E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.61488470E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -6.53124861E+00 fr.nonlo= 1.58440582E+01 Ewald=
1.18438931E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.5007855698E+01 Ha. Also 2DEtotal= 0.136270686931E+03 eV
(2DErelax= -1.6148847037E+01 Ha. 2DEnonrelax= 2.1156702735E+01 Ha)
( non-var. 2DEtotal : 5.0078592871E+00 Ha)

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
5 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
6 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
8 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
9 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
10 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
11 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
12 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
13 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
15 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
18 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
19 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
20 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
21 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
23 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
25 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
26 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
27 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
28 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
29 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
34 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
35 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
37 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
39 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
40 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
41 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
42 65
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
43 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
44 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
45 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
46 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
47 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
49 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
50 74
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
5 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
6 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
8 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
9 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
10 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
11 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
12 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
13 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
15 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
18 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
19 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
20 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
21 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
23 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
25 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
26 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
27 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
28 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
29 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
34 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
35 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
37 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
39 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
40 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
41 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
42 65
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
43 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
44 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
45 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
46 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
47 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
49 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
50 74
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 74 for ikpt= 4
P newkpt: treating 4 bands with npw= 69 for ikpt= 5
P newkpt: treating 4 bands with npw= 74 for ikpt= 6
P newkpt: treating 4 bands with npw= 74 for ikpt= 7
P newkpt: treating 4 bands with npw= 76 for ikpt= 8
P newkpt: treating 4 bands with npw= 74 for ikpt= 9
P newkpt: treating 4 bands with npw= 74 for ikpt= 10
P newkpt: treating 4 bands with npw= 76 for ikpt= 11
P newkpt: treating 4 bands with npw= 76 for ikpt= 12
P newkpt: treating 4 bands with npw= 76 for ikpt= 13
P newkpt: treating 4 bands with npw= 76 for ikpt= 14
P newkpt: treating 4 bands with npw= 77 for ikpt= 15
P newkpt: treating 4 bands with npw= 76 for ikpt= 16
P newkpt: treating 4 bands with npw= 76 for ikpt= 17
P newkpt: treating 4 bands with npw= 74 for ikpt= 18
P newkpt: treating 4 bands with npw= 69 for ikpt= 19
P newkpt: treating 4 bands with npw= 77 for ikpt= 20
P newkpt: treating 4 bands with npw= 76 for ikpt= 21
P newkpt: treating 4 bands with npw= 69 for ikpt= 22
P newkpt: treating 4 bands with npw= 74 for ikpt= 23
P newkpt: treating 4 bands with npw= 76 for ikpt= 24
P newkpt: treating 4 bands with npw= 75 for ikpt= 25
P newkpt: treating 4 bands with npw= 75 for ikpt= 26
P newkpt: treating 4 bands with npw= 76 for ikpt= 27
P newkpt: treating 4 bands with npw= 77 for ikpt= 28
P newkpt: treating 4 bands with npw= 76 for ikpt= 29
P newkpt: treating 4 bands with npw= 76 for ikpt= 30
P newkpt: treating 4 bands with npw= 75 for ikpt= 31
P newkpt: treating 4 bands with npw= 75 for ikpt= 32
P newkpt: treating 4 bands with npw= 76 for ikpt= 33
P newkpt: treating 4 bands with npw= 75 for ikpt= 34
P newkpt: treating 4 bands with npw= 75 for ikpt= 35
P newkpt: treating 4 bands with npw= 76 for ikpt= 36
P newkpt: treating 4 bands with npw= 76 for ikpt= 37
P newkpt: treating 4 bands with npw= 75 for ikpt= 38
P newkpt: treating 4 bands with npw= 77 for ikpt= 39
P newkpt: treating 4 bands with npw= 69 for ikpt= 40
P newkpt: treating 4 bands with npw= 65 for ikpt= 41
P newkpt: treating 4 bands with npw= 65 for ikpt= 42
P newkpt: treating 4 bands with npw= 69 for ikpt= 43
P newkpt: treating 4 bands with npw= 77 for ikpt= 44
P newkpt: treating 4 bands with npw= 76 for ikpt= 45
P newkpt: treating 4 bands with npw= 76 for ikpt= 46
P newkpt: treating 4 bands with npw= 77 for ikpt= 47
P newkpt: treating 4 bands with npw= 69 for ikpt= 48
P newkpt: treating 4 bands with npw= 69 for ikpt= 49
P newkpt: treating 4 bands with npw= 74 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 36.754505221904 -4.707E+01 1.176E-01 3.448E+03
ETOT 2 5.9762547919380 -3.078E+01 1.968E-02 8.945E+01
ETOT 3 5.1175085692719 -8.587E-01 5.261E-04 1.255E+01
ETOT 4 5.0116133506501 -1.059E-01 1.163E-04 6.992E-01
ETOT 5 5.0078241004337 -3.789E-03 2.964E-06 1.055E-02
ETOT 6 5.0077845936013 -3.951E-05 5.250E-08 1.413E-04
ETOT 7 5.0077839961937 -5.974E-07 7.415E-10 1.228E-05
ETOT 8 5.0077839893520 -6.842E-09 4.502E-12 9.131E-06
ETOT 9 5.0077839466844 -4.267E-08 2.130E-11 4.561E-07
ETOT 10 5.0077839444321 -2.252E-09 4.074E-12 8.609E-10

At SCF step 10 vres2 = 8.61E-10 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
================================================================================

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

Mean square residual over all n,k,spin= 4.9679E-13; max= 4.0738E-12
0.0000 0.0000 -0.1250 1 6.13139E-13 kpt; spin; max resid(k); each
band:
3.62E-13 6.13E-13 1.05E-13 5.36E-13
0.0000 0.0000 -0.3750 1 4.33594E-13 kpt; spin; max resid(k); each
band:
4.34E-13 2.64E-13 2.65E-13 3.22E-13
0.0000 0.1250 -0.2500 1 5.91806E-13 kpt; spin; max resid(k); each
band:
3.65E-13 3.72E-13 5.92E-13 1.85E-13
0.1250 0.0000 -0.2500 1 1.01043E-12 kpt; spin; max resid(k); each
band:
7.47E-13 4.59E-13 1.01E-12 7.02E-14
0.1250 0.1250 -0.1250 1 7.23100E-13 kpt; spin; max resid(k); each
band:
7.23E-13 5.72E-13 1.05E-13 1.83E-13
0.2500 0.0000 -0.1250 1 1.06427E-12 kpt; spin; max resid(k); each
band:
1.06E-12 9.75E-13 1.06E-12 4.70E-13
0.0000 0.1250 0.5000 1 9.17605E-13 kpt; spin; max resid(k); each
band:
3.88E-13 2.00E-13 3.54E-13 9.18E-13
0.0000 0.2500 -0.3750 1 8.75204E-13 kpt; spin; max resid(k); each
band:
2.84E-13 2.67E-13 2.81E-13 8.75E-13
0.1250 0.0000 0.5000 1 6.33851E-13 kpt; spin; max resid(k); each
band:
6.34E-13 4.41E-13 5.08E-13 4.47E-13
0.1250 0.1250 -0.3750 1 6.99017E-13 kpt; spin; max resid(k); each
band:
6.99E-13 4.39E-13 5.38E-13 3.79E-13
0.1250 0.2500 -0.2500 1 6.14197E-13 kpt; spin; max resid(k); each
band:
5.53E-13 3.86E-13 6.14E-13 3.58E-13
0.1250 0.3750 -0.1250 1 6.07173E-13 kpt; spin; max resid(k); each
band:
5.26E-13 3.88E-13 6.07E-13 3.43E-13
0.2500 0.0000 -0.3750 1 5.73541E-13 kpt; spin; max resid(k); each
band:
5.99E-14 5.74E-13 4.54E-13 5.01E-13
0.2500 0.1250 -0.2500 1 6.83442E-13 kpt; spin; max resid(k); each
band:
7.68E-14 5.44E-13 5.63E-13 6.83E-13
0.2500 0.2500 -0.1250 1 1.24808E-12 kpt; spin; max resid(k); each
band:
1.01E-13 4.92E-13 1.25E-12 1.32E-13
0.3750 0.0000 -0.2500 1 8.17677E-13 kpt; spin; max resid(k); each
band:
9.36E-14 5.97E-13 8.18E-13 4.48E-13
0.3750 0.1250 -0.1250 1 9.43807E-13 kpt; spin; max resid(k); each
band:
8.51E-14 6.43E-13 9.44E-13 5.80E-13
0.5000 0.0000 -0.1250 1 8.39315E-13 kpt; spin; max resid(k); each
band:
1.14E-13 8.39E-13 1.26E-13 3.79E-13
0.0000 0.1250 0.2500 1 2.74299E-13 kpt; spin; max resid(k); each
band:
2.70E-13 2.74E-13 2.18E-13 2.21E-13
0.0000 0.2500 0.3750 1 2.77950E-13 kpt; spin; max resid(k); each
band:
2.78E-13 1.96E-13 2.11E-13 2.49E-13
0.0000 0.3750 0.5000 1 3.06071E-13 kpt; spin; max resid(k); each
band:
3.06E-13 1.70E-13 1.91E-13 2.52E-13
0.1250 0.0000 0.2500 1 6.73556E-13 kpt; spin; max resid(k); each
band:
6.74E-13 5.66E-13 1.02E-13 1.72E-13
0.1250 0.1250 0.3750 1 9.79315E-13 kpt; spin; max resid(k); each
band:
7.74E-13 4.45E-13 9.79E-13 4.88E-13
0.1250 0.2500 0.5000 1 8.45730E-13 kpt; spin; max resid(k); each
band:
7.55E-14 3.11E-13 7.24E-13 8.46E-13
0.1250 0.3750 -0.3750 1 1.10655E-12 kpt; spin; max resid(k); each
band:
5.19E-14 2.72E-13 3.34E-13 1.11E-12
0.1250 0.5000 -0.2500 1 1.08602E-12 kpt; spin; max resid(k); each
band:
5.03E-14 2.72E-13 3.56E-13 1.09E-12
0.1250 -0.3750 -0.1250 1 8.02712E-13 kpt; spin; max resid(k); each
band:
7.23E-14 3.20E-13 7.66E-13 8.03E-13
0.2500 0.0000 0.3750 1 1.20641E-12 kpt; spin; max resid(k); each
band:
1.05E-13 4.95E-13 1.21E-12 1.29E-13
0.2500 0.1250 0.5000 1 6.95951E-13 kpt; spin; max resid(k); each
band:
8.21E-14 5.34E-13 5.21E-13 6.96E-13
0.2500 0.2500 -0.3750 1 5.52087E-13 kpt; spin; max resid(k); each
band:
6.83E-14 5.52E-13 4.47E-13 4.55E-13
0.2500 0.3750 -0.2500 1 6.16369E-13 kpt; spin; max resid(k); each
band:
4.67E-14 3.48E-13 6.16E-13 5.60E-13
0.2500 0.5000 -0.1250 1 6.29480E-13 kpt; spin; max resid(k); each
band:
4.52E-14 3.50E-13 6.29E-13 5.21E-13
0.3750 0.0000 0.5000 1 1.54828E-12 kpt; spin; max resid(k); each
band:
8.24E-14 4.32E-13 1.55E-12 1.51E-13
0.3750 0.1250 -0.3750 1 7.60701E-13 kpt; spin; max resid(k); each
band:
5.41E-13 3.88E-13 4.56E-13 7.61E-13
0.3750 0.2500 -0.2500 1 7.69985E-13 kpt; spin; max resid(k); each
band:
6.51E-13 3.89E-13 4.59E-13 7.70E-13
0.3750 0.3750 -0.1250 1 1.53369E-12 kpt; spin; max resid(k); each
band:
8.25E-14 4.32E-13 1.53E-12 1.52E-13
0.5000 0.0000 -0.3750 1 2.06222E-12 kpt; spin; max resid(k); each
band:
8.94E-14 4.32E-13 2.06E-12 1.52E-13
0.5000 0.1250 -0.2500 1 8.22567E-13 kpt; spin; max resid(k); each
band:
4.96E-14 4.02E-13 8.23E-13 6.00E-13
-0.3750 0.0000 -0.2500 1 5.02610E-13 kpt; spin; max resid(k); each
band:
1.07E-13 5.03E-13 1.86E-13 1.29E-13
-0.2500 0.0000 -0.1250 1 1.35770E-12 kpt; spin; max resid(k); each
band:
9.30E-13 1.36E-12 9.67E-14 1.55E-13
0.1250 0.0000 0.0000 1 4.92331E-13 kpt; spin; max resid(k); each
band:
4.92E-13 2.35E-13 2.39E-13 2.19E-13
0.1250 0.1250 0.1250 1 7.65403E-13 kpt; spin; max resid(k); each
band:
7.65E-13 2.30E-13 2.36E-13 1.65E-13
0.1250 0.2500 0.2500 1 1.22980E-12 kpt; spin; max resid(k); each
band:
5.05E-13 1.23E-12 4.16E-14 3.26E-13
0.1250 0.3750 0.3750 1 5.16084E-13 kpt; spin; max resid(k); each
band:
8.60E-14 5.16E-13 2.35E-13 4.53E-14
0.1250 0.5000 0.5000 1 4.04528E-12 kpt; spin; max resid(k); each
band:
8.32E-14 3.27E-13 4.05E-12 3.64E-14
0.1250 -0.3750 -0.3750 1 4.07376E-12 kpt; spin; max resid(k); each
band:
8.09E-14 3.24E-13 4.07E-12 3.47E-14
0.1250 -0.2500 -0.2500 1 4.75335E-13 kpt; spin; max resid(k); each
band:
8.12E-14 4.75E-13 2.39E-13 3.95E-14
0.1250 -0.1250 -0.1250 1 1.14819E-12 kpt; spin; max resid(k); each
band:
4.85E-13 1.15E-12 4.84E-14 3.42E-13
0.2500 0.1250 0.2500 1 1.45047E-12 kpt; spin; max resid(k); each
band:
9.90E-13 1.45E-12 9.67E-14 1.45E-13
0.2500 0.2500 0.3750 1 1.07841E-12 kpt; spin; max resid(k); each
band:
7.25E-14 1.08E-12 8.98E-13 3.84E-13
outwf : prtvol=0 or 1, do not print more k-points.

Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.53510101E+01 eigvalue= 1.48261764E-01 local=
-5.05077764E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.32008025E+02 Hartree= 3.55059160E+01 xc=
-1.09787525E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 9.29345871E+00 enl1=
-2.56162001E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.88121073E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.64891219E+01 fr.nonlo= 1.26903395E+01 Ewald=
1.18438931E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.87423936E+01 frxc 2 = 2.15389302E+01
Resulting in :
2DEtotal= 0.5007783944E+01 Ha. Also 2DEtotal= 0.136268734405E+03 eV
(2DErelax= -7.8812107294E+01 Ha. 2DEnonrelax= 8.3819891239E+01 Ha)
( non-var. 2DEtotal : 5.0077787980E+00 Ha)

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

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 74 for ikpt= 4
P newkpt: treating 4 bands with npw= 74 for ikpt= 5
P newkpt: treating 4 bands with npw= 69 for ikpt= 6
P newkpt: treating 4 bands with npw= 74 for ikpt= 7
P newkpt: treating 4 bands with npw= 74 for ikpt= 8
P newkpt: treating 4 bands with npw= 76 for ikpt= 9
P newkpt: treating 4 bands with npw= 76 for ikpt= 10
P newkpt: treating 4 bands with npw= 74 for ikpt= 11
P newkpt: treating 4 bands with npw= 74 for ikpt= 12
P newkpt: treating 4 bands with npw= 74 for ikpt= 13
P newkpt: treating 4 bands with npw= 76 for ikpt= 14
P newkpt: treating 4 bands with npw= 76 for ikpt= 15
P newkpt: treating 4 bands with npw= 76 for ikpt= 16
P newkpt: treating 4 bands with npw= 76 for ikpt= 17
P newkpt: treating 4 bands with npw= 77 for ikpt= 18
P newkpt: treating 4 bands with npw= 76 for ikpt= 19
P newkpt: treating 4 bands with npw= 76 for ikpt= 20
P newkpt: treating 4 bands with npw= 74 for ikpt= 21
P newkpt: treating 4 bands with npw= 69 for ikpt= 22
P newkpt: treating 4 bands with npw= 77 for ikpt= 23
P newkpt: treating 4 bands with npw= 76 for ikpt= 24
P newkpt: treating 4 bands with npw= 76 for ikpt= 25
P newkpt: treating 4 bands with npw= 77 for ikpt= 26
P newkpt: treating 4 bands with npw= 69 for ikpt= 27
P newkpt: treating 4 bands with npw= 69 for ikpt= 28
P newkpt: treating 4 bands with npw= 74 for ikpt= 29
P newkpt: treating 4 bands with npw= 76 for ikpt= 30
P newkpt: treating 4 bands with npw= 75 for ikpt= 31
P newkpt: treating 4 bands with npw= 75 for ikpt= 32
P newkpt: treating 4 bands with npw= 76 for ikpt= 33
P newkpt: treating 4 bands with npw= 77 for ikpt= 34
P newkpt: treating 4 bands with npw= 76 for ikpt= 35
P newkpt: treating 4 bands with npw= 76 for ikpt= 36
P newkpt: treating 4 bands with npw= 75 for ikpt= 37
P newkpt: treating 4 bands with npw= 75 for ikpt= 38
P newkpt: treating 4 bands with npw= 76 for ikpt= 39
P newkpt: treating 4 bands with npw= 75 for ikpt= 40
P newkpt: treating 4 bands with npw= 75 for ikpt= 41
P newkpt: treating 4 bands with npw= 76 for ikpt= 42
P newkpt: treating 4 bands with npw= 76 for ikpt= 43
P newkpt: treating 4 bands with npw= 75 for ikpt= 44
P newkpt: treating 4 bands with npw= 75 for ikpt= 45
P newkpt: treating 4 bands with npw= 77 for ikpt= 46
P newkpt: treating 4 bands with npw= 76 for ikpt= 47
P newkpt: treating 4 bands with npw= 69 for ikpt= 48
P newkpt: treating 4 bands with npw= 65 for ikpt= 49
P newkpt: treating 4 bands with npw= 65 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

-loper3 : read the ddk wavefunctions from file: trf1_5o_DS2_1WF7

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -206.10892494483 -2.061E+02 1.120E+00 1.364E+03
ETOT 2 -218.52734434112 -1.242E+01 1.077E-02 4.519E+01
ETOT 3 -218.93037936021 -4.030E-01 2.144E-04 7.847E+00
ETOT 4 -219.00625006499 -7.587E-02 9.667E-05 3.338E-01
ETOT 5 -219.00830383225 -2.054E-03 9.806E-07 5.858E-03
ETOT 6 -219.00832941381 -2.558E-05 2.466E-08 2.236E-04
ETOT 7 -219.00833079340 -1.380E-06 1.296E-09 2.459E-05
ETOT 8 -219.00833091525 -1.218E-07 5.410E-11 1.433E-05
ETOT 9 -219.00833096960 -5.435E-08 3.940E-11 1.326E-06
ETOT 10 -219.00833097508 -5.480E-09 5.091E-12 7.279E-09

At SCF step 10 vres2 = 7.28E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
================================================================================

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

Mean square residual over all n,k,spin= 1.1795E-12; max= 5.0912E-12
0.0000 0.0000 -0.1250 1 1.84248E-12 kpt; spin; max resid(k); each
band:
1.72E-12 1.84E-12 2.35E-13 5.74E-13
0.0000 0.0000 -0.3750 1 1.20203E-12 kpt; spin; max resid(k); each
band:
9.27E-13 1.20E-12 9.06E-13 1.89E-13
0.0000 0.1250 -0.2500 1 1.45438E-12 kpt; spin; max resid(k); each
band:
8.55E-13 1.45E-12 1.37E-12 1.67E-13
0.0000 0.2500 -0.1250 1 1.46154E-12 kpt; spin; max resid(k); each
band:
8.56E-13 1.46E-12 1.37E-12 1.66E-13
0.1250 0.0000 -0.2500 1 1.19680E-12 kpt; spin; max resid(k); each
band:
1.12E-12 1.20E-12 1.29E-13 1.03E-12
0.1250 0.1250 -0.1250 1 1.16751E-12 kpt; spin; max resid(k); each
band:
1.10E-12 1.17E-12 3.15E-13 1.11E-12
0.2500 0.0000 -0.1250 1 2.90671E-12 kpt; spin; max resid(k); each
band:
1.24E-12 7.81E-13 2.91E-12 9.91E-14
0.0000 0.1250 0.5000 1 1.40050E-12 kpt; spin; max resid(k); each
band:
7.24E-13 1.18E-12 1.40E-12 2.23E-13
0.0000 0.2500 -0.3750 1 1.64239E-12 kpt; spin; max resid(k); each
band:
6.70E-13 1.64E-12 1.13E-12 3.13E-13
0.0000 0.3750 -0.2500 1 1.64532E-12 kpt; spin; max resid(k); each
band:
6.72E-13 1.65E-12 1.13E-12 3.13E-13
0.0000 0.5000 -0.1250 1 1.39857E-12 kpt; spin; max resid(k); each
band:
7.29E-13 1.18E-12 1.40E-12 2.22E-13
0.1250 0.0000 0.5000 1 2.03059E-12 kpt; spin; max resid(k); each
band:
6.90E-13 2.03E-12 1.71E-12 7.83E-13
0.1250 0.1250 -0.3750 1 1.40082E-12 kpt; spin; max resid(k); each
band:
7.23E-13 1.18E-12 1.40E-12 2.23E-13
0.1250 0.2500 -0.2500 1 1.97756E-12 kpt; spin; max resid(k); each
band:
7.85E-13 1.27E-12 1.98E-12 1.86E-12
0.1250 0.3750 -0.1250 1 2.01032E-12 kpt; spin; max resid(k); each
band:
5.45E-13 2.01E-12 1.20E-12 1.81E-12
0.2500 0.0000 -0.3750 1 2.37799E-12 kpt; spin; max resid(k); each
band:
8.45E-13 2.38E-12 1.12E-12 7.29E-13
0.2500 0.1250 -0.2500 1 1.52695E-12 kpt; spin; max resid(k); each
band:
9.46E-13 1.40E-12 1.53E-12 2.65E-13
0.2500 0.2500 -0.1250 1 1.29170E-12 kpt; spin; max resid(k); each
band:
1.20E-12 1.29E-12 1.20E-12 4.32E-13
0.3750 0.0000 -0.2500 1 2.96196E-12 kpt; spin; max resid(k); each
band:
9.49E-13 1.31E-12 2.96E-12 6.21E-13
0.3750 0.1250 -0.1250 1 2.95878E-12 kpt; spin; max resid(k); each
band:
1.06E-12 1.07E-12 2.96E-12 2.22E-13
0.5000 0.0000 -0.1250 1 1.21988E-12 kpt; spin; max resid(k); each
band:
1.07E-12 1.22E-12 3.35E-13 7.65E-13
0.0000 0.1250 0.2500 1 1.16789E-12 kpt; spin; max resid(k); each
band:
1.10E-12 1.17E-12 3.15E-13 1.12E-12
0.0000 0.2500 0.3750 1 1.29425E-12 kpt; spin; max resid(k); each
band:
1.21E-12 1.29E-12 1.20E-12 4.32E-13
0.0000 0.3750 0.5000 1 2.03920E-12 kpt; spin; max resid(k); each
band:
7.63E-13 2.04E-12 8.33E-13 5.09E-13
0.0000 0.5000 -0.3750 1 2.03822E-12 kpt; spin; max resid(k); each
band:
7.65E-13 2.04E-12 8.32E-13 5.09E-13
0.0000 -0.3750 -0.2500 1 1.29376E-12 kpt; spin; max resid(k); each
band:
1.21E-12 1.29E-12 1.19E-12 4.32E-13
0.0000 -0.2500 -0.1250 1 1.17096E-12 kpt; spin; max resid(k); each
band:
1.10E-12 1.17E-12 3.15E-13 1.11E-12
0.1250 0.0000 0.2500 1 2.21377E-12 kpt; spin; max resid(k); each
band:
1.06E-12 2.21E-12 3.72E-13 2.26E-13
0.1250 0.1250 0.3750 1 1.45325E-12 kpt; spin; max resid(k); each
band:
8.55E-13 1.45E-12 1.37E-12 1.67E-13
0.1250 0.2500 0.5000 1 1.97865E-12 kpt; spin; max resid(k); each
band:
7.87E-13 1.27E-12 1.98E-12 1.85E-12
0.1250 0.3750 -0.3750 1 2.28492E-12 kpt; spin; max resid(k); each
band:
5.34E-13 1.69E-12 1.36E-12 2.28E-12
0.1250 0.5000 -0.2500 1 3.83879E-12 kpt; spin; max resid(k); each
band:
5.33E-13 1.71E-12 8.94E-13 3.84E-12
0.1250 -0.3750 -0.1250 1 1.52678E-12 kpt; spin; max resid(k); each
band:
9.53E-13 1.40E-12 1.53E-12 2.65E-13
0.2500 0.0000 0.3750 1 2.46947E-12 kpt; spin; max resid(k); each
band:
1.17E-12 2.47E-12 2.18E-13 4.53E-13
0.2500 0.1250 0.5000 1 2.00194E-12 kpt; spin; max resid(k); each
band:
5.43E-13 2.00E-12 1.20E-12 1.80E-12
0.2500 0.2500 -0.3750 1 1.64028E-12 kpt; spin; max resid(k); each
band:
6.69E-13 1.64E-12 1.13E-12 3.14E-13
0.2500 0.3750 -0.2500 1 2.28528E-12 kpt; spin; max resid(k); each
band:
5.33E-13 1.69E-12 1.36E-12 2.29E-12
0.2500 0.5000 -0.1250 1 2.07436E-12 kpt; spin; max resid(k); each
band:
4.73E-13 2.07E-12 1.60E-12 1.27E-12
0.3750 0.0000 0.5000 1 5.08573E-12 kpt; spin; max resid(k); each
band:
6.50E-13 2.45E-12 5.09E-12 3.64E-13
0.3750 0.1250 -0.3750 1 2.06875E-12 kpt; spin; max resid(k); each
band:
4.70E-13 2.07E-12 1.60E-12 1.27E-12
0.3750 0.2500 -0.2500 1 3.83202E-12 kpt; spin; max resid(k); each
band:
5.29E-13 1.71E-12 8.94E-13 3.83E-12
0.3750 0.3750 -0.1250 1 2.03405E-12 kpt; spin; max resid(k); each
band:
7.61E-13 2.03E-12 8.33E-13 5.09E-13
0.5000 0.0000 -0.3750 1 1.95730E-12 kpt; spin; max resid(k); each
band:
9.10E-13 1.96E-12 3.72E-13 3.27E-13
0.5000 0.1250 -0.2500 1 2.64449E-12 kpt; spin; max resid(k); each
band:
6.44E-13 1.41E-12 2.64E-12 1.37E-12
0.5000 0.2500 -0.1250 1 2.64666E-12 kpt; spin; max resid(k); each
band:
6.45E-13 1.41E-12 2.65E-12 1.37E-12
-0.3750 0.0000 -0.2500 1 1.47260E-12 kpt; spin; max resid(k); each
band:
1.47E-12 8.94E-13 5.04E-13 3.96E-13
-0.3750 0.1250 -0.1250 1 2.95956E-12 kpt; spin; max resid(k); each
band:
1.06E-12 1.07E-12 2.96E-12 2.21E-13
-0.2500 0.0000 -0.1250 1 1.00342E-12 kpt; spin; max resid(k); each
band:
1.00E-12 7.17E-13 6.50E-13 5.43E-13
0.0000 0.1250 0.0000 1 1.85874E-12 kpt; spin; max resid(k); each
band:
1.72E-12 1.86E-12 5.02E-13 5.52E-13
0.1250 0.0000 0.0000 1 1.88942E-12 kpt; spin; max resid(k); each
band:
1.89E-12 2.74E-13 1.99E-13 1.96E-13
outwf : prtvol=0 or 1, do not print more k-points.

Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.65826755E+02 eigvalue= -5.69253900E+01 local=
-5.93397468E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -4.38016638E+02 Hartree= 3.03257949E+01 xc=
-1.71501523E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.90328768E+02 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.19008331E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2190083310E+03 Ha. Also 2DEtotal= -0.595951990287E+04 eV
( non-var. 2DEtotal : -2.1900831902E+02 Ha)
================================================================================

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

==> Compute Derivative Database <==

2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 1 1 1 5.0078592871 0.0000000000
1 1 2 1 2.5039296621 0.0000000000
1 1 3 1 2.5039296621 0.0000000000
1 1 1 2 -5.0077908656 0.0000000000
1 1 2 2 -2.5038887777 0.0000000000
1 1 3 2 -2.5038887777 0.0000000000
1 1 1 4 -5.6274965756 0.0000000000
1 1 2 4 -0.0000000413 0.0000000000
1 1 3 4 0.0000000413 0.0000000000

2 1 1 1 2.5039296621 0.0000000000
2 1 2 1 5.0078592871 0.0000000000
2 1 3 1 2.5039296249 0.0000000000
2 1 1 2 -2.5038954177 0.0000000000
2 1 2 2 -5.0077908656 0.0000000000
2 1 3 2 -2.5038954479 0.0000000000
2 1 1 4 0.0000000177 0.0000000000
2 1 2 4 -5.6274966346 0.0000000000
2 1 3 4 -0.0000000177 0.0000000000

3 1 1 1 2.5039296621 0.0000000000
3 1 2 1 2.5039296249 0.0000000000
3 1 3 1 5.0078592498 0.0000000000
3 1 1 2 -2.5038954177 0.0000000000
3 1 2 2 -2.5039020879 0.0000000000
3 1 3 2 -5.0077975358 0.0000000000
3 1 1 4 0.0000000590 0.0000000000
3 1 2 4 -0.0000000590 0.0000000000
3 1 3 4 -5.6274965933 0.0000000000

1 2 1 1 -5.0077770419 0.0000000000
1 2 2 1 -2.5038954177 0.0000000000
1 2 3 1 -2.5038954177 0.0000000000
1 2 1 2 5.0077787980 0.0000000000
1 2 2 2 2.5038893547 0.0000000000
1 2 3 2 2.5038893547 0.0000000000
1 2 1 4 -44.7816685611 0.0000000000
1 2 2 4 0.0000005200 0.0000000000
1 2 3 4 -0.0000005200 0.0000000000

2 2 1 1 -2.5038887777 0.0000000000
2 2 2 1 -5.0077770419 0.0000000000
2 2 3 1 -2.5038882642 0.0000000000
2 2 1 2 2.5038893547 0.0000000000
2 2 2 2 5.0077787980 0.0000000000
2 2 3 2 2.5038894433 0.0000000000
2 2 1 4 -0.0000002283 0.0000000000
2 2 2 4 -44.7816678128 0.0000000000
2 2 3 4 0.0000002283 0.0000000000

3 2 1 1 -2.5038887777 0.0000000000
3 2 2 1 -2.5038816242 0.0000000000
3 2 3 1 -5.0077698884 0.0000000000
3 2 1 2 2.5038893547 0.0000000000
3 2 2 2 2.5038894433 0.0000000000
3 2 3 2 5.0077788865 0.0000000000
3 2 1 4 -0.0000007483 0.0000000000
3 2 2 4 0.0000007483 0.0000000000
3 2 3 4 -44.7816683328 0.0000000000

1 4 1 1 -5.6274747707 0.0000000000
1 4 2 1 0.0000000177 0.0000000000
1 4 3 1 0.0000000590 0.0000000000
1 4 1 2 -44.7817002110 0.0000000000
1 4 2 2 -0.0000002283 0.0000000000
1 4 3 2 -0.0000007483 0.0000000000
1 4 1 4 -219.0083190159 0.0000000000
1 4 2 4 73.0027730053 0.0000000000
1 4 3 4 73.0027730053 0.0000000000

2 4 1 1 -0.0000000413 0.0000000000
2 4 2 1 -5.6274748297 0.0000000000
2 4 3 1 -0.0000000590 0.0000000000
2 4 1 2 0.0000005200 0.0000000000
2 4 2 2 -44.7816994627 0.0000000000
2 4 3 2 0.0000007483 0.0000000000
2 4 1 4 73.0027730053 0.0000000000
2 4 2 4 -219.0083190159 0.0000000000
2 4 3 4 73.0027730053 0.0000000000

3 4 1 1 0.0000000413 0.0000000000
3 4 2 1 -0.0000000177 0.0000000000
3 4 3 1 -5.6274747884 0.0000000000
3 4 1 2 -0.0000005200 0.0000000000
3 4 2 2 0.0000002283 0.0000000000
3 4 3 2 -44.7816999827 0.0000000000
3 4 1 4 73.0027730053 0.0000000000
3 4 2 4 73.0027730053 0.0000000000
3 4 3 4 -219.0083190159 0.0000000000

Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 1 1 1 0.0889715873 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000007 0.0000000000
1 1 1 2 -0.0889706101 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000005 0.0000000000

2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0889715886 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 -0.0889703730 0.0000000000
2 1 3 2 0.0000000000 0.0000000000

3 1 1 1 0.0000000007 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0889715886 0.0000000000
3 1 1 2 0.0000002365 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0889703730 0.0000000000

1 2 1 1 -0.0889698733 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000091 0.0000000000
1 2 1 2 0.0889701618 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000016 0.0000000000

2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 -0.0889701274 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0889701586 0.0000000000
2 2 3 2 0.0000000000 0.0000000000

3 2 1 1 -0.0000002451 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.0889701274 0.0000000000
3 2 1 2 -0.0000000016 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0889701586 0.0000000000

Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 4 1 4 9.7606048507 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000

2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 9.7606048507 0.0000000000
2 4 3 4 0.0000000000 0.0000000000

3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 9.7606048507 0.0000000000

Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 1 1 4 2.1043560905 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
1 2 1 4 -2.1272237560 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000

1 1 2 4 0.0000000000 0.0000000000
2 1 2 4 2.1043561093 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
2 2 2 4 -2.1272239942 0.0000000000
3 2 2 4 0.0000000000 0.0000000000

1 1 3 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 3 4 2.1043560962 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 3 4 -2.1272238287 0.0000000000

Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 4 1 1 2.1043595609 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000

1 4 2 1 0.0000000000 0.0000000000
2 4 2 1 2.1043595797 0.0000000000
3 4 2 1 0.0000000000 0.0000000000

1 4 3 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
3 4 3 1 2.1043595665 0.0000000000

1 4 1 2 -2.1272287932 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000

1 4 2 2 0.0000000000 0.0000000000
2 4 2 2 -2.1272290314 0.0000000000
3 4 2 2 0.0000000000 0.0000000000

1 4 3 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
3 4 3 2 -2.1272288659 0.0000000000

Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
2.586644E-06 2.590735E-06 2.614452E-06 1.568560E-03 1.568560E-03
1.568560E-03
Phonon frequencies in cm-1 :
- 5.677027E-01 5.686006E-01 5.738059E-01 3.442590E+02 3.442590E+02
- 3.442590E+02

Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
2.590682E-06 2.590735E-06 4.101037E-06 1.568560E-03 1.568560E-03
1.729575E-03
Phonon frequencies in cm-1 :
- 5.685890E-01 5.686006E-01 9.000735E-01 3.442590E+02 3.442590E+02
- 3.795979E+02

Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
2.586644E-06 2.614452E-06 4.088533E-06 1.568560E-03 1.568560E-03
1.729575E-03
Phonon frequencies in cm-1 :
- 5.677027E-01 5.738059E-01 8.973293E-01 3.442590E+02 3.442590E+02
- 3.795979E+02

Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
2.590735E-06 2.610350E-06 4.088547E-06 1.568560E-03 1.568560E-03
1.729575E-03
Phonon frequencies in cm-1 :
- 5.686006E-01 5.729056E-01 8.973324E-01 3.442590E+02 3.442590E+02
- 3.795979E+02

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

-outvars: echo values of variables after computation --------
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
diemac 9.00000000E+00
ecut 3.00000000E+00 Hartree
etotal1 -9.7626837450E+00
etotal2 -8.3153482714E+00
etotal3 -2.1900833098E+02
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 5
iscf2 -3
iscf3 5
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 4.24400000E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt -4 4 4 4 -4 4 4 4 -4
P mkmem1 10
P mkmem2 128
P mkmem3 128
P mkqmem1 10
P mkqmem2 128
P mkqmem3 128
P mk1mem1 10
P mk1mem2 128
P mk1mem3 128
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 12 12 12
nkpt1 10
nkpt2 128
nkpt3 128
nqpt1 0
nqpt2 1
nqpt3 1
nstep 15
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 2
rfdir1 0 0 0
rfdir2 1 0 0
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 2.8820332019E-04 2.8820332019E-04 2.8820332019E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 2
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
0.18750 0.09375 0.09375 0.18750
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4036425516E+00 1.4036425516E+00 1.4036425516E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000

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

- Timing analysis has been suppressed with timopt=0

-
- Proc. 0 individual time (sec): cpu= 138.6 wall= 138.6

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

Calculation completed.
.Delivered 10 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 138.6 wall= 138.6

.Version 5.4.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel computer)

.Copyright (C) 1998-2007 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 : Thu 8 Nov 2007.

- input file -> trf1_5.in
- output file -> trf1_5.outD
- root for input files -> trf1_5i
- root for output files -> trf1_5o

DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 xclevel =
1
lmnmax = 3 lnmax = 3 mband = 4 mffmem =
1
P mgfft = 12 mkmem = 10 mpssoang= 3 mpw =
77
mqgrid = 3001 natom = 2 nfft = 1728 nkpt =
10
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 1.383 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================

DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 xclevel = 1 lmnmax =
3
lnmax = 3 mband = 4 mffmem = 1 mgfft =
12
P mkmem = 128 mkqmem = 128 mk1mem = 128 mpssoang=
3
mpw = 77 mqgrid = 3001 natom = 2 nfft =
1728
nkpt = 128 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 3.389 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================

DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 5 xclevel = 1 lmnmax =
3
lnmax = 3 mband = 4 mffmem = 1 mgfft =
12
P mkmem = 128 mkqmem = 128 mk1mem = 128 mpssoang=
3
mpw = 77 mqgrid = 3001 natom = 2 nfft =
1728
nkpt = 128 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 3.521 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
diemac 9.00000000E+00
ecut 3.00000000E+00 Hartree
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 5
iscf2 -3
iscf3 5
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 4.24400000E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt -4 4 4 4 -4 4 4 4 -4
P mkmem1 10
P mkmem2 128
P mkmem3 128
P mkqmem1 10
P mkqmem2 128
P mkqmem3 128
P mk1mem1 10
P mk1mem2 128
P mk1mem3 128
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 12 12 12
nkpt1 10
nkpt2 128
nkpt3 128
nqpt1 0
nqpt2 1
nqpt3 1
nstep 15
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 2
rfdir1 0 0 0
rfdir2 1 0 0
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 2
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
0.18750 0.09375 0.09375 0.18750
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4036425516E+00 1.4036425516E+00 1.4036425516E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000

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

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.

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

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507
0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507
0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507
-0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 13al.981214.fhi
- pspatm: opening atomic psp file 13al.981214.fhi
Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm: epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is 33as.pspnc
- pspatm: opening atomic psp file 33as.pspnc
Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2.05731715564010 0.36322996461007 2.76014815959125
rchrg,fchrg,qchrg
pspatm: epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed

2.28550852E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 69 for ikpt= 4
P newkpt: treating 4 bands with npw= 74 for ikpt= 5
P newkpt: treating 4 bands with npw= 76 for ikpt= 6
P newkpt: treating 4 bands with npw= 76 for ikpt= 7
P newkpt: treating 4 bands with npw= 77 for ikpt= 8
P newkpt: treating 4 bands with npw= 76 for ikpt= 9
P newkpt: treating 4 bands with npw= 75 for ikpt= 10

setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418

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

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.4277250677656 -6.428E+00 3.991E-03 1.002E+03 0.000E+00
0.000E+00
ETOT 2 -0.45121221968810 5.977E+00 8.592E-03 2.200E+03 4.548E-26
4.548E-26
ETOT 3 -12.302366713640 -1.185E+01 3.310E-02 1.065E+02 4.467E-26
2.436E-27
ETOT 4 -12.675836368816 -3.735E-01 1.436E-03 6.306E+01 3.248E-27
2.436E-27
ETOT 5 -11.951469845891 7.244E-01 8.354E-03 1.715E+02 2.193E-26
1.949E-26
ETOT 6 -13.089816612038 -1.138E+00 3.122E-03 1.644E+00 2.436E-26
4.873E-27
ETOT 7 -13.098775644326 -8.959E-03 4.830E-05 7.539E-01 6.497E-27
8.121E-27
ETOT 8 -13.100930539197 -2.155E-03 4.056E-06 3.931E-01 4.873E-27
3.248E-27
ETOT 9 -13.103296475296 -2.366E-03 1.444E-05 1.182E-01 6.497E-27
3.248E-27
ETOT 10 -13.104101608385 -8.051E-04 1.375E-06 8.088E-03 3.248E-27
0.000E+00
ETOT 11 -13.104141003115 -3.939E-05 4.101E-07 2.068E-03 1.218E-27
1.218E-27
ETOT 12 -13.104155225329 -1.422E-05 7.955E-08 2.343E-04 3.045E-27
1.827E-27
ETOT 13 -13.104155618879 -3.936E-07 1.456E-09 1.479E-04 1.624E-27
2.030E-28
ETOT 14 -13.104156348070 -7.292E-07 3.551E-09 2.805E-05 3.014E-28
9.834E-29
ETOT 15 -13.104156538029 -1.900E-07 3.499E-10 1.431E-06 2.252E-28
2.030E-28

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37205537E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.37205537E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.37205537E-02 sigma(2 1)= 0.00000000E+00

scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
potential residual= 1.431E-06 exceeds tolvrs= 1.000E-18

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

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

Mean square residual over all n,k,spin= 1.6675E-10; max= 3.4988E-10
0.0000 0.0000 -0.1250 1 1.41835E-10 kpt; spin; max resid(k); each
band:
1.42E-10 1.14E-10 2.91E-11 3.19E-11
0.0000 0.0000 -0.3750 1 1.48208E-10 kpt; spin; max resid(k); each
band:
1.39E-10 1.48E-10 2.55E-11 2.53E-11
0.0000 0.1250 -0.2500 1 2.52527E-10 kpt; spin; max resid(k); each
band:
2.53E-10 1.72E-10 1.37E-10 4.69E-11
0.1250 0.1250 -0.1250 1 3.49881E-10 kpt; spin; max resid(k); each
band:
2.84E-10 2.00E-10 3.20E-11 3.50E-10
0.0000 0.1250 0.5000 1 2.36560E-10 kpt; spin; max resid(k); each
band:
1.65E-10 2.31E-10 2.37E-10 2.42E-12
0.0000 0.2500 -0.3750 1 2.07291E-10 kpt; spin; max resid(k); each
band:
1.88E-10 1.71E-10 2.07E-10 1.62E-11
0.1250 0.2500 -0.2500 1 3.49527E-10 kpt; spin; max resid(k); each
band:
2.49E-10 2.75E-10 3.50E-10 2.39E-10
0.2500 0.2500 -0.1250 1 2.69554E-10 kpt; spin; max resid(k); each
band:
1.74E-10 2.70E-10 2.20E-10 5.03E-12
0.0000 0.3750 0.5000 1 1.85588E-10 kpt; spin; max resid(k); each
band:
1.23E-10 1.86E-10 1.80E-10 2.17E-12
0.1250 0.3750 -0.3750 1 3.31775E-10 kpt; spin; max resid(k); each
band:
1.40E-10 2.81E-10 3.32E-10 2.97E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.0771E-27; max dE/dt= 1.0771E-27; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000

cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364255164700 1.40364255164700 1.40364255164700

cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 1.6577083E-28 2.0302697E-28 0.000E+00 0.000E+00 0.000E+00
h/b

cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 8.5242782E-27 1.0440066E-26 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570206588 5.614570206588 5.614570206588 angstroms
prteigrs : about to open file trf1_5o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.04969 Average Vxc (hartree)=
-0.53192
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced
coord)
-1.78592 -0.25838 0.04969 0.04969
kpt# 2, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.3750 (reduced
coord)
-1.53938 -0.99032 -0.06767 -0.06767
kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 -0.2500 (reduced
coord)
-1.61973 -0.75134 -0.39977 0.00190
kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.1250 0.1250 -0.1250 (reduced
coord)
-1.70131 -0.50954 -0.18174 -0.16326
kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced
coord)
-1.39875 -1.13168 -0.34834 -0.19288
kpt# 6, nband= 4, wtk= 0.09375, kpt= 0.0000 0.2500 -0.3750 (reduced
coord)
-1.32474 -1.05010 -0.72632 -0.26939
kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.1250 0.2500 -0.2500 (reduced
coord)
-1.45818 -0.91657 -0.57363 -0.37187
kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 -0.1250 (reduced
coord)
-1.53720 -0.70126 -0.48263 -0.34551
kpt# 9, nband= 4, wtk= 0.09375, kpt= 0.0000 0.3750 0.5000 (reduced
coord)
-1.30756 -0.93208 -0.70048 -0.42685
kpt# 10, nband= 4, wtk= 0.18750, kpt= 0.1250 0.3750 -0.3750 (reduced
coord)
-1.25588 -0.97649 -0.79687 -0.61250

,Min el dens= 3.2454E-02 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 5.3394E-02 el/bohr^3 at reduced coord. 0.0833 0.0000 0.0000
,Max el dens= 1.9034E-01 el/bohr^3 at reduced coord. 0.1667 0.1667 0.5000
, next max= 1.9034E-01 el/bohr^3 at reduced coord. 0.1667 0.5000 0.1667

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

Kinetic energy = 9.02177219361752E+00
Hartree energy = 1.71618326883821E+00
XC energy = -1.50165016379818E+01
Ewald energy = -8.47989583509473E+00
PspCore energy = 7.65414498117004E-01
Loc. psp. energy= -3.34548294233755E+00
NL psp energy= 2.23435391681257E+00
>>>>>>>>> Etotal= -1.31041565380288E+01

Other information on the energy :
Total energy(eV)= -3.56582242104491E+02 ; Band energy (Ha)=
-6.3114665217E+00
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37205537E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.37205537E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.37205537E-02 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= -4.0367E+02
GPa]
- sigma(1 1)= 4.03672574E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.03672574E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.03672574E+02 sigma(2 1)= 0.00000000E+00

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

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

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507
0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507
0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507
-0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

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

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

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

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 74 for ikpt= 4
P newkpt: treating 4 bands with npw= 74 for ikpt= 5
P newkpt: treating 4 bands with npw= 69 for ikpt= 6
P newkpt: treating 4 bands with npw= 74 for ikpt= 7
P newkpt: treating 4 bands with npw= 74 for ikpt= 8
P newkpt: treating 4 bands with npw= 76 for ikpt= 9
P newkpt: treating 4 bands with npw= 76 for ikpt= 10
P newkpt: treating 4 bands with npw= 74 for ikpt= 11
P newkpt: treating 4 bands with npw= 74 for ikpt= 12
P newkpt: treating 4 bands with npw= 74 for ikpt= 13
P newkpt: treating 4 bands with npw= 76 for ikpt= 14
P newkpt: treating 4 bands with npw= 76 for ikpt= 15
P newkpt: treating 4 bands with npw= 76 for ikpt= 16
P newkpt: treating 4 bands with npw= 76 for ikpt= 17
P newkpt: treating 4 bands with npw= 77 for ikpt= 18
P newkpt: treating 4 bands with npw= 76 for ikpt= 19
P newkpt: treating 4 bands with npw= 76 for ikpt= 20
P newkpt: treating 4 bands with npw= 74 for ikpt= 21
P newkpt: treating 4 bands with npw= 69 for ikpt= 22
P newkpt: treating 4 bands with npw= 77 for ikpt= 23
P newkpt: treating 4 bands with npw= 76 for ikpt= 24
P newkpt: treating 4 bands with npw= 76 for ikpt= 25
P newkpt: treating 4 bands with npw= 77 for ikpt= 26
P newkpt: treating 4 bands with npw= 69 for ikpt= 27
P newkpt: treating 4 bands with npw= 69 for ikpt= 28
P newkpt: treating 4 bands with npw= 74 for ikpt= 29
P newkpt: treating 4 bands with npw= 76 for ikpt= 30
P newkpt: treating 4 bands with npw= 75 for ikpt= 31
P newkpt: treating 4 bands with npw= 75 for ikpt= 32
P newkpt: treating 4 bands with npw= 76 for ikpt= 33
P newkpt: treating 4 bands with npw= 77 for ikpt= 34
P newkpt: treating 4 bands with npw= 76 for ikpt= 35
P newkpt: treating 4 bands with npw= 76 for ikpt= 36
P newkpt: treating 4 bands with npw= 75 for ikpt= 37
P newkpt: treating 4 bands with npw= 75 for ikpt= 38
P newkpt: treating 4 bands with npw= 76 for ikpt= 39
P newkpt: treating 4 bands with npw= 75 for ikpt= 40
P newkpt: treating 4 bands with npw= 75 for ikpt= 41
P newkpt: treating 4 bands with npw= 76 for ikpt= 42
P newkpt: treating 4 bands with npw= 76 for ikpt= 43
P newkpt: treating 4 bands with npw= 75 for ikpt= 44
P newkpt: treating 4 bands with npw= 75 for ikpt= 45
P newkpt: treating 4 bands with npw= 77 for ikpt= 46
P newkpt: treating 4 bands with npw= 76 for ikpt= 47
P newkpt: treating 4 bands with npw= 69 for ikpt= 48
P newkpt: treating 4 bands with npw= 65 for ikpt= 49
P newkpt: treating 4 bands with npw= 65 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 NaN NaN 0.000E+00 0.000E+00

At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-22 =>converged.
================================================================================

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

Mean square residual over all n,k,spin= -1.0000E+00; max= 0.0000E+00
0.0000 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.3750 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.5000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.3750 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.5000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 -0.3750 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 -0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.5000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.3750 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.5000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.0000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.1250 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.3750 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.3750 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.2500 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.0000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.0000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
outwf : prtvol=0 or 1, do not print more k-points.

loper3 : ek2= 1.6833336546E+01
f-sum rule ratio= NaN
prteigrs : about to open file trf1_5_1WF1_P-0000_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.00781, kpt= 0.0000 0.0000 -0.1250 (reduced
coord)
0.04248 -0.27751 -0.06565 -0.06565
kpt# 2, nband= 4, wtk= 0.00781, kpt= 0.0000 0.0000 -0.3750 (reduced
coord)
0.11692 -0.19902 -0.01181 -0.01181
kpt# 3, nband= 4, wtk= 0.00781, kpt= 0.0000 0.1250 -0.2500 (reduced
coord)
0.04035 -0.26612 0.33755 -0.01558
kpt# 4, nband= 4, wtk= 0.00781, kpt= 0.0000 0.2500 -0.1250 (reduced
coord)
-0.04035 0.26612 -0.33755 0.01558
kpt# 5, nband= 4, wtk= 0.00781, kpt= 0.1250 0.0000 -0.2500 (reduced
coord)
0.20660 -0.14672 -0.74472 -0.22755
kpt# 6, nband= 4, wtk= 0.00781, kpt= 0.1250 0.1250 -0.1250 (reduced
coord)
0.14226 1.39815 0.03869 -0.94352
kpt# 7, nband= 4, wtk= 0.00781, kpt= 0.2500 0.0000 -0.1250 (reduced
coord)
0.28731 -0.67896 -0.06962 -0.25871
kpt# 8, nband= 4, wtk= 0.00781, kpt= 0.0000 0.1250 0.5000 (reduced
coord)
1.48550 0.24861 0.38498 -0.33067
kpt# 9, nband= 4, wtk= 0.00781, kpt= 0.0000 0.2500 -0.3750 (reduced
coord)
0.16927 0.53508 -0.29365 0.48228
kpt# 10, nband= 4, wtk= 0.00781, kpt= 0.0000 0.3750 -0.2500 (reduced
coord)
-0.68280 -0.54430 -1.04324 1.71785
kpt# 11, nband= 4, wtk= 0.00781, kpt= 0.0000 0.5000 -0.1250 (reduced
coord)
0.57696 -0.08570 0.57085 0.13725
kpt# 12, nband= 4, wtk= 0.00781, kpt= 0.1250 0.0000 0.5000 (reduced
coord)
-0.29551 -0.19808 0.67911 0.45424
kpt# 13, nband= 4, wtk= 0.00781, kpt= 0.1250 0.1250 -0.3750 (reduced
coord)
0.57696 -0.08570 0.57085 0.13725
kpt# 14, nband= 4, wtk= 0.00781, kpt= 0.1250 0.2500 -0.2500 (reduced
coord)
0.08084 -1.29996 0.90613 -0.48724
kpt# 15, nband= 4, wtk= 0.00781, kpt= 0.1250 0.3750 -0.1250 (reduced
coord)
0.00190 -0.67956 0.63868 -0.51395
kpt# 16, nband= 4, wtk= 0.00781, kpt= 0.2500 0.0000 -0.3750 (reduced
coord)
0.25733 -0.42729 0.08930 -0.18458
kpt# 17, nband= 4, wtk= 0.00781, kpt= 0.2500 0.1250 -0.2500 (reduced
coord)
0.29945 0.82435 -0.02947 -1.65433
kpt# 18, nband= 4, wtk= 0.00781, kpt= 0.2500 0.2500 -0.1250 (reduced
coord)
0.84357 0.16008 -0.18156 -2.10721
kpt# 19, nband= 4, wtk= 0.00781, kpt= 0.3750 0.0000 -0.2500 (reduced
coord)
1.10941 0.65208 0.83889 -1.42015
kpt# 20, nband= 4, wtk= 0.00781, kpt= 0.3750 0.1250 -0.1250 (reduced
coord)
0.37839 0.20395 0.23798 -1.62761
kpt# 21, nband= 4, wtk= 0.00781, kpt= 0.5000 0.0000 -0.1250 (reduced
coord)
0.61302 0.13624 0.49325 -0.01368
kpt# 22, nband= 4, wtk= 0.00781, kpt= 0.0000 0.1250 0.2500 (reduced
coord)
-0.12226 1.17825 -0.86026 -0.16598
kpt# 23, nband= 4, wtk= 0.00781, kpt= 0.0000 0.2500 0.3750 (reduced
coord)
1.81380 -0.34195 -1.10175 -0.54793
kpt# 24, nband= 4, wtk= 0.00781, kpt= 0.0000 0.3750 0.5000 (reduced
coord)
-0.64780 -0.25674 0.00578 0.40155
kpt# 25, nband= 4, wtk= 0.00781, kpt= 0.0000 0.5000 -0.3750 (reduced
coord)
1.86658 0.36427 0.42840 -0.30287
kpt# 26, nband= 4, wtk= 0.00781, kpt= 0.0000 -0.3750 -0.2500 (reduced
coord)
0.84357 0.16008 -0.18156 -2.10721
kpt# 27, nband= 4, wtk= 0.00781, kpt= 0.0000 -0.2500 -0.1250 (reduced
coord)
0.14226 1.39815 0.03869 -0.94352
kpt# 28, nband= 4, wtk= 0.00781, kpt= 0.1250 0.0000 0.2500 (reduced
coord)
0.04302 0.00659 0.07688 -1.41284
kpt# 29, nband= 4, wtk= 0.00781, kpt= 0.1250 0.1250 0.3750 (reduced
coord)
-0.04035 0.26612 -0.33755 0.01558
kpt# 30, nband= 4, wtk= 0.00781, kpt= 0.1250 0.2500 0.5000 (reduced
coord)
-0.08084 1.29996 -0.90613 0.48724
kpt# 31, nband= 4, wtk= 0.00781, kpt= 0.1250 0.3750 -0.3750 (reduced
coord)
0.11592 0.10543 -0.15137 -1.71913
kpt# 32, nband= 4, wtk= 0.00781, kpt= 0.1250 0.5000 -0.2500 (reduced
coord)
0.00570 -1.22820 -0.15945 -0.50604
kpt# 33, nband= 4, wtk= 0.00781, kpt= 0.1250 -0.3750 -0.1250 (reduced
coord)
NaN NaN NaN NaN
kpt# 34, nband= 4, wtk= 0.00781, kpt= 0.2500 0.0000 0.3750 (reduced
coord)
NaN NaN NaN NaN
kpt# 35, nband= 4, wtk= 0.00781, kpt= 0.2500 0.1250 0.5000 (reduced
coord)
NaN NaN NaN NaN
kpt# 36, nband= 4, wtk= 0.00781, kpt= 0.2500 0.2500 -0.3750 (reduced
coord)
NaN NaN NaN NaN
kpt# 37, nband= 4, wtk= 0.00781, kpt= 0.2500 0.3750 -0.2500 (reduced
coord)
NaN NaN NaN NaN
kpt# 38, nband= 4, wtk= 0.00781, kpt= 0.2500 0.5000 -0.1250 (reduced
coord)
NaN NaN NaN NaN
kpt# 39, nband= 4, wtk= 0.00781, kpt= 0.3750 0.0000 0.5000 (reduced
coord)
NaN NaN NaN NaN
kpt# 40, nband= 4, wtk= 0.00781, kpt= 0.3750 0.1250 -0.3750 (reduced
coord)
NaN NaN NaN NaN
kpt# 41, nband= 4, wtk= 0.00781, kpt= 0.3750 0.2500 -0.2500 (reduced
coord)
NaN NaN NaN NaN
kpt# 42, nband= 4, wtk= 0.00781, kpt= 0.3750 0.3750 -0.1250 (reduced
coord)
NaN NaN NaN NaN
kpt# 43, nband= 4, wtk= 0.00781, kpt= 0.5000 0.0000 -0.3750 (reduced
coord)
NaN NaN NaN NaN
kpt# 44, nband= 4, wtk= 0.00781, kpt= 0.5000 0.1250 -0.2500 (reduced
coord)
NaN NaN NaN NaN
kpt# 45, nband= 4, wtk= 0.00781, kpt= 0.5000 0.2500 -0.1250 (reduced
coord)
NaN NaN NaN NaN
kpt# 46, nband= 4, wtk= 0.00781, kpt= -0.3750 0.0000 -0.2500 (reduced
coord)
NaN NaN NaN NaN
kpt# 47, nband= 4, wtk= 0.00781, kpt= -0.3750 0.1250 -0.1250 (reduced
coord)
NaN NaN NaN NaN
kpt# 48, nband= 4, wtk= 0.00781, kpt= -0.2500 0.0000 -0.1250 (reduced
coord)
NaN NaN NaN NaN
kpt# 49, nband= 4, wtk= 0.00781, kpt= 0.0000 0.1250 0.0000 (reduced
coord)
NaN NaN NaN NaN
kpt# 50, nband= 4, wtk= 0.00781, kpt= 0.1250 0.0000 0.0000 (reduced
coord)
NaN NaN NaN NaN
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= 0.00000000E+00 eigvalue= 0.00000000E+00 local= NaN
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= NaN Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= NaN
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= NaN Ha. Also 2DEtotal= NaN eV
( non-var. 2DEtotal : NaN 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 0.0000000000 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 0.0000000000 0.0000000000
2 3 0.0000000000 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 0.0000000000 0.0000000000
3 3 0.0000000000 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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507
0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507
0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507
-0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--------------------------------------------------------------------------------

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 1 ipert= 2
3) idir= 1 ipert= 4

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

The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
5 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
6 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
8 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
9 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
10 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
11 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
12 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
13 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
15 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
18 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
19 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
20 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
21 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
23 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
25 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
26 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
27 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
28 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
29 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
34 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
35 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
37 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
39 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
40 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
41 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
42 65
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
43 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
44 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
45 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
46 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
47 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
49 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
50 74
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
5 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
6 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
8 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
9 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
10 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
11 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
12 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
13 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
15 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
18 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
19 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
20 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
21 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
23 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
25 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
26 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
27 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
28 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
29 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
34 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
35 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
37 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
39 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
40 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
41 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
42 65
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
43 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
44 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
45 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
46 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
47 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
49 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
50 74
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 74 for ikpt= 4
P newkpt: treating 4 bands with npw= 69 for ikpt= 5
P newkpt: treating 4 bands with npw= 74 for ikpt= 6
P newkpt: treating 4 bands with npw= 74 for ikpt= 7
P newkpt: treating 4 bands with npw= 76 for ikpt= 8
P newkpt: treating 4 bands with npw= 74 for ikpt= 9
P newkpt: treating 4 bands with npw= 74 for ikpt= 10
P newkpt: treating 4 bands with npw= 76 for ikpt= 11
P newkpt: treating 4 bands with npw= 76 for ikpt= 12
P newkpt: treating 4 bands with npw= 76 for ikpt= 13
P newkpt: treating 4 bands with npw= 76 for ikpt= 14
P newkpt: treating 4 bands with npw= 77 for ikpt= 15
P newkpt: treating 4 bands with npw= 76 for ikpt= 16
P newkpt: treating 4 bands with npw= 76 for ikpt= 17
P newkpt: treating 4 bands with npw= 74 for ikpt= 18
P newkpt: treating 4 bands with npw= 69 for ikpt= 19
P newkpt: treating 4 bands with npw= 77 for ikpt= 20
P newkpt: treating 4 bands with npw= 76 for ikpt= 21
P newkpt: treating 4 bands with npw= 69 for ikpt= 22
P newkpt: treating 4 bands with npw= 74 for ikpt= 23
P newkpt: treating 4 bands with npw= 76 for ikpt= 24
P newkpt: treating 4 bands with npw= 75 for ikpt= 25
P newkpt: treating 4 bands with npw= 75 for ikpt= 26
P newkpt: treating 4 bands with npw= 76 for ikpt= 27
P newkpt: treating 4 bands with npw= 77 for ikpt= 28
P newkpt: treating 4 bands with npw= 76 for ikpt= 29
P newkpt: treating 4 bands with npw= 76 for ikpt= 30
P newkpt: treating 4 bands with npw= 75 for ikpt= 31
P newkpt: treating 4 bands with npw= 75 for ikpt= 32
P newkpt: treating 4 bands with npw= 76 for ikpt= 33
P newkpt: treating 4 bands with npw= 75 for ikpt= 34
P newkpt: treating 4 bands with npw= 75 for ikpt= 35
P newkpt: treating 4 bands with npw= 76 for ikpt= 36
P newkpt: treating 4 bands with npw= 76 for ikpt= 37
P newkpt: treating 4 bands with npw= 75 for ikpt= 38
P newkpt: treating 4 bands with npw= 77 for ikpt= 39
P newkpt: treating 4 bands with npw= 69 for ikpt= 40
P newkpt: treating 4 bands with npw= 65 for ikpt= 41
P newkpt: treating 4 bands with npw= 65 for ikpt= 42
P newkpt: treating 4 bands with npw= 69 for ikpt= 43
P newkpt: treating 4 bands with npw= 77 for ikpt= 44
P newkpt: treating 4 bands with npw= 76 for ikpt= 45
P newkpt: treating 4 bands with npw= 76 for ikpt= 46
P newkpt: treating 4 bands with npw= 77 for ikpt= 47
P newkpt: treating 4 bands with npw= 69 for ikpt= 48
P newkpt: treating 4 bands with npw= 69 for ikpt= 49
P newkpt: treating 4 bands with npw= 74 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 NaN NaN 0.000E+00 NaN

At SCF step 1 vres2 = NaN < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
================================================================================

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

Mean square residual over all n,k,spin= -1.0000E+00; max= 0.0000E+00
0.0000 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.3750 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.5000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.3750 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.5000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.0000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.1250 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.3750 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.2500 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.0000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.5000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.3750 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
outwf : prtvol=0 or 1, do not print more k-points.

Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= NaN
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = NaN Hartree= NaN xc= NaN
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= NaN
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= NaN
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= NaN fr.nonlo= NaN Ewald=
1.18438931E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= NaN Ha. Also 2DEtotal= NaN eV
(2DErelax= NaN Ha. 2DEnonrelax= NaN Ha)
( non-var. 2DEtotal : NaN Ha)

--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
5 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
6 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
8 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
9 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
10 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
11 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
12 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
13 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
15 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
18 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
19 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
20 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
21 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
23 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
25 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
26 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
27 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
28 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
29 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
34 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
35 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
37 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
39 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
40 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
41 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
42 65
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
43 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
44 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
45 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
46 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
47 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
49 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
50 74
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
5 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
6 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
8 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
9 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
10 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
11 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
12 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
13 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
15 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
18 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
19 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
20 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
21 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
23 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
25 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
26 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
27 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
28 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
29 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
34 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
35 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
37 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
39 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
40 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
41 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
42 65
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
43 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
44 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
45 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
46 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
47 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
49 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
50 74
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 74 for ikpt= 4
P newkpt: treating 4 bands with npw= 69 for ikpt= 5
P newkpt: treating 4 bands with npw= 74 for ikpt= 6
P newkpt: treating 4 bands with npw= 74 for ikpt= 7
P newkpt: treating 4 bands with npw= 76 for ikpt= 8
P newkpt: treating 4 bands with npw= 74 for ikpt= 9
P newkpt: treating 4 bands with npw= 74 for ikpt= 10
P newkpt: treating 4 bands with npw= 76 for ikpt= 11
P newkpt: treating 4 bands with npw= 76 for ikpt= 12
P newkpt: treating 4 bands with npw= 76 for ikpt= 13
P newkpt: treating 4 bands with npw= 76 for ikpt= 14
P newkpt: treating 4 bands with npw= 77 for ikpt= 15
P newkpt: treating 4 bands with npw= 76 for ikpt= 16
P newkpt: treating 4 bands with npw= 76 for ikpt= 17
P newkpt: treating 4 bands with npw= 74 for ikpt= 18
P newkpt: treating 4 bands with npw= 69 for ikpt= 19
P newkpt: treating 4 bands with npw= 77 for ikpt= 20
P newkpt: treating 4 bands with npw= 76 for ikpt= 21
P newkpt: treating 4 bands with npw= 69 for ikpt= 22
P newkpt: treating 4 bands with npw= 74 for ikpt= 23
P newkpt: treating 4 bands with npw= 76 for ikpt= 24
P newkpt: treating 4 bands with npw= 75 for ikpt= 25
P newkpt: treating 4 bands with npw= 75 for ikpt= 26
P newkpt: treating 4 bands with npw= 76 for ikpt= 27
P newkpt: treating 4 bands with npw= 77 for ikpt= 28
P newkpt: treating 4 bands with npw= 76 for ikpt= 29
P newkpt: treating 4 bands with npw= 76 for ikpt= 30
P newkpt: treating 4 bands with npw= 75 for ikpt= 31
P newkpt: treating 4 bands with npw= 75 for ikpt= 32
P newkpt: treating 4 bands with npw= 76 for ikpt= 33
P newkpt: treating 4 bands with npw= 75 for ikpt= 34
P newkpt: treating 4 bands with npw= 75 for ikpt= 35
P newkpt: treating 4 bands with npw= 76 for ikpt= 36
P newkpt: treating 4 bands with npw= 76 for ikpt= 37
P newkpt: treating 4 bands with npw= 75 for ikpt= 38
P newkpt: treating 4 bands with npw= 77 for ikpt= 39
P newkpt: treating 4 bands with npw= 69 for ikpt= 40
P newkpt: treating 4 bands with npw= 65 for ikpt= 41
P newkpt: treating 4 bands with npw= 65 for ikpt= 42
P newkpt: treating 4 bands with npw= 69 for ikpt= 43
P newkpt: treating 4 bands with npw= 77 for ikpt= 44
P newkpt: treating 4 bands with npw= 76 for ikpt= 45
P newkpt: treating 4 bands with npw= 76 for ikpt= 46
P newkpt: treating 4 bands with npw= 77 for ikpt= 47
P newkpt: treating 4 bands with npw= 69 for ikpt= 48
P newkpt: treating 4 bands with npw= 69 for ikpt= 49
P newkpt: treating 4 bands with npw= 74 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 NaN NaN 0.000E+00 NaN

At SCF step 1 vres2 = NaN < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
================================================================================

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

Mean square residual over all n,k,spin= -1.0000E+00; max= 0.0000E+00
0.0000 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.3750 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.5000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.3750 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.5000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.0000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.1250 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.3750 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.2500 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.0000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.5000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.3750 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
outwf : prtvol=0 or 1, do not print more k-points.

Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= NaN
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = NaN Hartree= NaN xc= NaN
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= NaN
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= NaN
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= NaN fr.nonlo= NaN Ewald=
1.18438931E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.23158113E+10 frxc 2 = -1.58403988E-10
Resulting in :
2DEtotal= NaN Ha. Also 2DEtotal= NaN eV
(2DErelax= NaN Ha. 2DEnonrelax= NaN Ha)
( non-var. 2DEtotal : NaN Ha)

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

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

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

-inwffil : will read wavefunctions from disk file trf1_5o_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
1 65
-P-0000 - newkpt: read input wf with ikpt,npw= 2 74, make ikpt,npw=
2 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
3 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
4 74
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
5 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
6 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
7 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
8 74
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
9 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
10 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
11 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
12 74
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
13 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
14 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
15 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
16 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
17 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
18 77
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
19 76
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
20 76
-P-0000 - newkpt: read input wf with ikpt,npw= 5 74, make ikpt,npw=
21 74
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
22 69
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
23 77
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
24 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
25 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
26 77
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
27 69
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
28 69
-P-0000 - newkpt: read input wf with ikpt,npw= 3 74, make ikpt,npw=
29 74
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
30 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
31 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
32 75
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
33 76
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
34 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
35 76
-P-0000 - newkpt: read input wf with ikpt,npw= 6 76, make ikpt,npw=
36 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
37 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
38 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
39 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
40 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
41 75
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
42 76
-P-0000 - newkpt: read input wf with ikpt,npw= 9 76, make ikpt,npw=
43 76
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
44 75
-P-0000 - newkpt: read input wf with ikpt,npw= 10 75, make ikpt,npw=
45 75
-P-0000 - newkpt: read input wf with ikpt,npw= 8 77, make ikpt,npw=
46 77
-P-0000 - newkpt: read input wf with ikpt,npw= 7 76, make ikpt,npw=
47 76
-P-0000 - newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw=
48 69
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
49 65
-P-0000 - newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw=
50 65
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.

Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 4 bands with npw= 65 for ikpt= 1
P newkpt: treating 4 bands with npw= 74 for ikpt= 2
P newkpt: treating 4 bands with npw= 74 for ikpt= 3
P newkpt: treating 4 bands with npw= 74 for ikpt= 4
P newkpt: treating 4 bands with npw= 74 for ikpt= 5
P newkpt: treating 4 bands with npw= 69 for ikpt= 6
P newkpt: treating 4 bands with npw= 74 for ikpt= 7
P newkpt: treating 4 bands with npw= 74 for ikpt= 8
P newkpt: treating 4 bands with npw= 76 for ikpt= 9
P newkpt: treating 4 bands with npw= 76 for ikpt= 10
P newkpt: treating 4 bands with npw= 74 for ikpt= 11
P newkpt: treating 4 bands with npw= 74 for ikpt= 12
P newkpt: treating 4 bands with npw= 74 for ikpt= 13
P newkpt: treating 4 bands with npw= 76 for ikpt= 14
P newkpt: treating 4 bands with npw= 76 for ikpt= 15
P newkpt: treating 4 bands with npw= 76 for ikpt= 16
P newkpt: treating 4 bands with npw= 76 for ikpt= 17
P newkpt: treating 4 bands with npw= 77 for ikpt= 18
P newkpt: treating 4 bands with npw= 76 for ikpt= 19
P newkpt: treating 4 bands with npw= 76 for ikpt= 20
P newkpt: treating 4 bands with npw= 74 for ikpt= 21
P newkpt: treating 4 bands with npw= 69 for ikpt= 22
P newkpt: treating 4 bands with npw= 77 for ikpt= 23
P newkpt: treating 4 bands with npw= 76 for ikpt= 24
P newkpt: treating 4 bands with npw= 76 for ikpt= 25
P newkpt: treating 4 bands with npw= 77 for ikpt= 26
P newkpt: treating 4 bands with npw= 69 for ikpt= 27
P newkpt: treating 4 bands with npw= 69 for ikpt= 28
P newkpt: treating 4 bands with npw= 74 for ikpt= 29
P newkpt: treating 4 bands with npw= 76 for ikpt= 30
P newkpt: treating 4 bands with npw= 75 for ikpt= 31
P newkpt: treating 4 bands with npw= 75 for ikpt= 32
P newkpt: treating 4 bands with npw= 76 for ikpt= 33
P newkpt: treating 4 bands with npw= 77 for ikpt= 34
P newkpt: treating 4 bands with npw= 76 for ikpt= 35
P newkpt: treating 4 bands with npw= 76 for ikpt= 36
P newkpt: treating 4 bands with npw= 75 for ikpt= 37
P newkpt: treating 4 bands with npw= 75 for ikpt= 38
P newkpt: treating 4 bands with npw= 76 for ikpt= 39
P newkpt: treating 4 bands with npw= 75 for ikpt= 40
P newkpt: treating 4 bands with npw= 75 for ikpt= 41
P newkpt: treating 4 bands with npw= 76 for ikpt= 42
P newkpt: treating 4 bands with npw= 76 for ikpt= 43
P newkpt: treating 4 bands with npw= 75 for ikpt= 44
P newkpt: treating 4 bands with npw= 75 for ikpt= 45
P newkpt: treating 4 bands with npw= 77 for ikpt= 46
P newkpt: treating 4 bands with npw= 76 for ikpt= 47
P newkpt: treating 4 bands with npw= 69 for ikpt= 48
P newkpt: treating 4 bands with npw= 65 for ikpt= 49
P newkpt: treating 4 bands with npw= 65 for ikpt= 50
newkpt: prtvol=0 or 1, do not print more k-points.

-loper3 : read the ddk wavefunctions from file: trf1_5o_DS2_1WF7

iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 NaN NaN 0.000E+00 NaN

At SCF step 1 vres2 = NaN < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :trf1_5o_DS2_1WF7
================================================================================

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

Mean square residual over all n,k,spin= -1.0000E+00; max= 0.0000E+00
0.0000 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.3750 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.5000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.2500 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.3750 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.5000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 -0.3750 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 -0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.1250 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.2500 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.3750 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.5000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 -0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.0000 0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.1250 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.2500 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.3750 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.2500 0.5000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.0000 0.5000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.1250 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.2500 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.3750 0.3750 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.0000 -0.3750 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.1250 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.5000 0.2500 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.3750 0.0000 -0.2500 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.3750 0.1250 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-0.2500 0.0000 -0.1250 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.0000 0.1250 0.0000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
0.1250 0.0000 0.0000 1 -1.00000E+00 kpt; spin; max resid(k); each
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00
outwf : prtvol=0 or 1, do not print more k-points.

Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= NaN
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= 0.00000000E+00 Hartree= NaN xc= NaN
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= NaN
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= NaN Ha. Also 2DEtotal= NaN eV
( non-var. 2DEtotal : 0.0000000000E+00 Ha)
================================================================================

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

==> Compute Derivative Database <==

2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 1 1 1 NaN 0.0000000000
1 1 2 1 NaN 0.0000000000
1 1 3 1 NaN 0.0000000000
1 1 1 2 NaN 0.0000000000
1 1 2 2 NaN 0.0000000000
1 1 3 2 NaN 0.0000000000
1 1 1 4 NaN 0.0000000000
1 1 2 4 NaN NaN
1 1 3 4 NaN NaN

2 1 1 1 NaN 0.0000000000
2 1 2 1 NaN NaN
2 1 3 1 NaN NaN
2 1 1 2 NaN 0.0000000000
2 1 2 2 NaN NaN
2 1 3 2 NaN NaN
2 1 1 4 NaN 0.0000000000
2 1 2 4 NaN NaN
2 1 3 4 NaN NaN

3 1 1 1 NaN 0.0000000000
3 1 2 1 NaN NaN
3 1 3 1 NaN NaN
3 1 1 2 NaN 0.0000000000
3 1 2 2 NaN NaN
3 1 3 2 NaN NaN
3 1 1 4 NaN 0.0000000000
3 1 2 4 NaN NaN
3 1 3 4 NaN NaN

1 2 1 1 NaN 0.0000000000
1 2 2 1 NaN 0.0000000000
1 2 3 1 NaN 0.0000000000
1 2 1 2 NaN 0.0000000000
1 2 2 2 NaN 0.0000000000
1 2 3 2 NaN 0.0000000000
1 2 1 4 NaN 0.0000000000
1 2 2 4 NaN NaN
1 2 3 4 NaN NaN

2 2 1 1 NaN 0.0000000000
2 2 2 1 NaN NaN
2 2 3 1 NaN NaN
2 2 1 2 NaN 0.0000000000
2 2 2 2 NaN NaN
2 2 3 2 NaN NaN
2 2 1 4 NaN 0.0000000000
2 2 2 4 NaN NaN
2 2 3 4 NaN NaN

3 2 1 1 NaN 0.0000000000
3 2 2 1 NaN NaN
3 2 3 1 NaN NaN
3 2 1 2 NaN 0.0000000000
3 2 2 2 NaN NaN
3 2 3 2 NaN NaN
3 2 1 4 NaN 0.0000000000
3 2 2 4 NaN NaN
3 2 3 4 NaN NaN

1 4 1 1 0.0000000000 0.0000000000
1 4 2 1 NaN 0.0000000000
1 4 3 1 NaN 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 NaN 0.0000000000
1 4 3 2 NaN 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000

2 4 1 1 NaN NaN
2 4 2 1 NaN NaN
2 4 3 1 NaN NaN
2 4 1 2 NaN NaN
2 4 2 2 NaN NaN
2 4 3 2 NaN NaN
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000

3 4 1 1 NaN NaN
3 4 2 1 NaN NaN
3 4 3 1 NaN NaN
3 4 1 2 NaN NaN
3 4 2 2 NaN NaN
3 4 3 2 NaN NaN
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000

Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 1 1 1 NaN NaN
1 1 2 1 NaN NaN
1 1 3 1 NaN NaN
1 1 1 2 NaN NaN
1 1 2 2 NaN NaN
1 1 3 2 NaN NaN

2 1 1 1 NaN NaN
2 1 2 1 NaN NaN
2 1 3 1 NaN NaN
2 1 1 2 NaN NaN
2 1 2 2 NaN NaN
2 1 3 2 NaN NaN

3 1 1 1 NaN NaN
3 1 2 1 NaN NaN
3 1 3 1 NaN NaN
3 1 1 2 NaN NaN
3 1 2 2 NaN NaN
3 1 3 2 NaN NaN

1 2 1 1 NaN NaN
1 2 2 1 NaN NaN
1 2 3 1 NaN NaN
1 2 1 2 NaN NaN
1 2 2 2 NaN NaN
1 2 3 2 NaN NaN

2 2 1 1 NaN NaN
2 2 2 1 NaN NaN
2 2 3 1 NaN NaN
2 2 1 2 NaN NaN
2 2 2 2 NaN NaN
2 2 3 2 NaN NaN

3 2 1 1 NaN NaN
3 2 2 1 NaN NaN
3 2 3 1 NaN NaN
3 2 1 2 NaN NaN
3 2 2 2 NaN NaN
3 2 3 2 NaN NaN

Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 4 1 4 1.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000

2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 1.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000

3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 1.0000000000 0.0000000000

Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 1 1 4 NaN NaN
2 1 1 4 NaN NaN
3 1 1 4 NaN NaN
1 2 1 4 NaN NaN
2 2 1 4 NaN NaN
3 2 1 4 NaN NaN

1 1 2 4 NaN NaN
2 1 2 4 NaN NaN
3 1 2 4 NaN NaN
1 2 2 4 NaN NaN
2 2 2 4 NaN NaN
3 2 2 4 NaN NaN

1 1 3 4 NaN NaN
2 1 3 4 NaN NaN
3 1 3 4 NaN NaN
1 2 3 4 NaN NaN
2 2 3 4 NaN NaN
3 2 3 4 NaN NaN

Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part

1 4 1 1 NaN NaN
2 4 1 1 NaN NaN
3 4 1 1 NaN NaN

1 4 2 1 NaN NaN
2 4 2 1 NaN NaN
3 4 2 1 NaN NaN

1 4 3 1 NaN NaN
2 4 3 1 NaN NaN
3 4 3 1 NaN NaN

1 4 1 2 NaN NaN
2 4 1 2 NaN NaN
3 4 1 2 NaN NaN

1 4 2 2 NaN NaN
2 4 2 2 NaN NaN
3 4 2 2 NaN NaN

1 4 3 2 NaN NaN
2 4 3 2 NaN NaN
3 4 3 2 NaN NaN

Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
NaN NaN NaN NaN NaN
NaN
Phonon frequencies in cm-1 :
- NaN NaN NaN NaN NaN
- NaN

Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
NaN NaN NaN NaN NaN
NaN
Phonon frequencies in cm-1 :
- NaN NaN NaN NaN NaN
- NaN

Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
NaN NaN NaN NaN NaN
NaN
Phonon frequencies in cm-1 :
- NaN NaN NaN NaN NaN
- NaN

Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
NaN NaN NaN NaN NaN
NaN
Phonon frequencies in cm-1 :
- NaN NaN NaN NaN NaN
- NaN

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

-outvars: echo values of variables after computation --------
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
diemac 9.00000000E+00
ecut 3.00000000E+00 Hartree
etotal1 -1.3104156538E+01
etotal2 NaN
etotal3 NaN
fcart1 2.0302697253E-28 0.0000000000E+00 -2.0302697253E-28
-2.0302697253E-28 0.0000000000E+00 2.0302697253E-28
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 5
iscf2 -3
iscf3 5
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kpt3 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
0.00000000E+00 3.75000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 5.00000000E-01
1.25000000E-01 1.25000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
1.25000000E-01 3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 -3.75000000E-01
2.50000000E-01 1.25000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 -2.50000000E-01
3.75000000E-01 1.25000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 2.50000000E-01
0.00000000E+00 2.50000000E-01 3.75000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 -3.75000000E-01
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
1.25000000E-01 0.00000000E+00 2.50000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 2.50000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
1.25000000E-01 5.00000000E-01 -2.50000000E-01
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 1.25000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -3.75000000E-01
2.50000000E-01 3.75000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -1.25000000E-01
3.75000000E-01 0.00000000E+00 5.00000000E-01
3.75000000E-01 1.25000000E-01 -3.75000000E-01
3.75000000E-01 2.50000000E-01 -2.50000000E-01
3.75000000E-01 3.75000000E-01 -1.25000000E-01
5.00000000E-01 0.00000000E+00 -3.75000000E-01
5.00000000E-01 1.25000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -1.25000000E-01
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
outvar1 : prtvol=0, do not print more k-points.
kptrlen 4.24400000E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt -4 4 4 4 -4 4 4 4 -4
P mkmem1 10
P mkmem2 128
P mkmem3 128
P mkqmem1 10
P mkqmem2 128
P mkqmem3 128
P mk1mem1 10
P mk1mem2 128
P mk1mem3 128
natom 2
nband1 4
nband2 4
nband3 4
ndtset 3
ngfft 12 12 12
nkpt1 10
nkpt2 128
nkpt3 128
nqpt1 0
nqpt2 1
nqpt3 1
nstep 15
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 2
rfdir1 0 0 0
rfdir2 1 0 0
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 1.3720553698E-02 1.3720553698E-02 1.3720553698E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 2
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
0.18750 0.09375 0.09375 0.18750
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4036425516E+00 1.4036425516E+00 1.4036425516E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000

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

- Timing analysis has been suppressed with timopt=0

-
- Proc. 0 individual time (sec): cpu= 8.1 wall= 8.1

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

Calculation completed.
.Delivered 14 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 32.2 wall= 32.2

Problem with Abinit544+MPI !, john Bob, 11/08/2007
- Re: [abinit-forum] Problem with Abinit544+MPI !, Matthieu Verstraete, 11/08/2007
  - Re: [abinit-forum] Problem with Abinit544+MPI !, john Bob, 11/08/2007
    - Re: [abinit-forum] Problem with Abinit544+MPI !, Xavier Gonze, 11/08/2007
      - Re: [abinit-forum] Problem with Abinit544+MPI !, john Bob, 11/09/2007