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- From: Matthieu Verstraete <mjv500@york.ac.uk>
- To: forum@abinit.org
- Subject: question on abinit get_irreps (fwd)
- Date: Mon, 2 Oct 2006 13:59:54 +0100 (BST)
Hello Bo Liu,
please post to the forum, as most problems are of general interest, and their solutions even more so.
I'm afraid that we're not in the solution case here, though. The symops found off the bilbao server and in abinit are slightly different (sign changes) but I don't know why. It could be a cartesian - reduced coordinates problem, but I can't tell.
I had sent a version of get_irreps which also tried the cartesian symops if the reduced ones didn't work, but the abinit distribution appears quite out of date, even tokenize_file.py has dissappeared. I don't have time to go dig it up, but I believe I sent it to the mailing list as well. Please check this, or you can play with the routine get_sym_corresp in get_irreps.py
Matthieu
--
================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14
---------- Forwarded message ----------
Date: Sun, 1 Oct 2006 23:32:56 +0800
From: zaq Liu <iloveabinit@gmail.com>
To: mjv500@york.ac.uk
Subject: question on abinit get_irreps
Dear Dr. Matthieu Verstraete ,
Thank you for your reading my message.
I use the get_irreps (updated) to analysize the phonon energy at Gamma point.
The input files are the outfile from ABINIT and ddb outfile from ANADDB.
But I get the following error message. I also attach the two input files.
I don't know how to resolve it, could you please give some suggestion ?
I appreciate you very much!
Bo Liu
Space group 176
http://www.cryst.ehu.es/cgi-bin/cryst/xml/nph-get_doc?p=irreps&g=176&k=0,0,0,GM,p
Error: didnt find symop 2 = [1, 1, 0, -1, 0, 0, 0, 0, 1] in reduced sym list
Error: didnt find symop 3 = [-1, -1, 0, 1, 0, 0, 0, 0, -1] in
reduced sym list
Error: didnt find symop 4 = [0, 1, 0, -1, -1, 0, 0, 0, 1] in
reduced sym list
Error: didnt find symop 5 = [0, -1, 0, 1, 1, 0, 0, 0, -1] in
reduced sym list
Error: didnt find symop 8 = [-1, -1, 0, 1, 0, 0, 0, 0, 1] in
reduced sym list
Error: didnt find symop 9 = [1, 1, 0, -1, 0, 0, 0, 0, -1] in
reduced sym list
Error: didnt find symop 10 = [0, -1, 0, 1, 1, 0, 0, 0, 1] in
reduced sym list
Error: didnt find symop 11 = [0, 1, 0, -1, -1, 0, 0, 0, -1] in
reduced sym list
Not all correspondences found for reduced syms. Try cartesian
If your system is not cubic or hexagonal, probably an error.
Error: didnt find symop 0 = [1.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0,
0.0, 1.0] in cartesian sym list
Error: didnt find symop 1 = [-1.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0,
0.0, -1.0] in cartesian sym list
Error: didnt find symop 2 = [0.0, 1.0, 0.0, -1.0, 0.0, 0.0, 0.0,
0.0, 1.0] in cartesian sym list
Error: didnt find symop 3 = [0.0, -1.0, 0.0, 1.0, 0.0, 0.0, 0.0,
0.0, -1.0] in cartesian sym list
Error: didnt find symop 4 = [-1.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0,
0.0, 1.0] in cartesian sym list
Error: didnt find symop 5 = [1.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0,
0.0, -1.0] in cartesian sym list
Error: didnt find symop 6 = [-1.0, 0.0, 0.0, 1.0, -1.0, 0.0, 0.0,
0.0, 1.0] in cartesian sym list
Error: didnt find symop 7 = [1.0, 0.0, 0.0, -1.0, 1.0, 0.0, 0.0,
0.0, -1.0] in cartesian sym list
Error: didnt find symop 8 = [0.0, -1.0, 0.0, 1.0, 0.0, 0.0, 0.0,
0.0, 1.0] in cartesian sym list
Error: didnt find symop 9 = [0.0, 1.0, 0.0, -1.0, 0.0, 0.0, 0.0,
0.0, -1.0] in cartesian sym list
Error: didnt find symop 10 = [1.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0,
0.0, 1.0] in cartesian sym list
Error: didnt find symop 11 = [-1.0, 0.0, 0.0, -1.0, -1.0, 0.0, 0.0,
0.0, -1.0] in cartesian sym list
Error : not all correspondences found
abi_to_bilbao =
[]
Traceback (most recent call last):
File "G:\abinit\cbo\abinit465-seq\LaCl\rf1\3\test\get_irrepsnew.py", line
580,
in ?
abi_to_bilbao =
get_sym_corresp(abinit_sym_elem,abinit_sym_elem_cart,bilbao_
sym_elem)
File "G:\abinit\cbo\abinit465-seq\LaCl\rf1\3\test\get_irrepsnew.py", line
351,
in get_sym_corresp
raise ValueError
ValueError
Attachment:
anaddb.out
Description: Binary data
Version 4.6.5 of ABINIT
(MPI version, prepared for a P6/Linux computer)
Copyright (C) 1998-2005 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/Infos/copyright 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/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Thu 28 Sep 2006.
- input file -> laclin.txt
- output file -> laclout.txt
- root for input files -> lacli
- root for output files -> laclo
DATASET 1 : space group P6_3/m (#176); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
1
lmnmax = 3 lnmax = 3 mband = 24 mffmem =
1
P mgfft = 45 mkmem = 2 mpssoang= 4 mpw =
2694
mqgrid = 1201 natom = 8 nfft = 54675 nkpt =
4
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 12 n1xccc = 2501 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 15.039 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.948 Mbytes ; DEN or POT disk file : 0.419 Mbytes.
================================================================================
DATASET 2 : space group P6_3/m (#176); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 ixc = 1 lmnmax =
3
lnmax = 3 mband = 24 mffmem = 1 mgfft =
45
P mkmem = 4 mkqmem = 4 mk1mem = 4 mpssoang=
4
mpw = 2694 mqgrid = 1201 natom = 8 nfft =
54675
nkpt = 8 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 25.683 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 7.895 Mbytes ; DEN or POT disk file : 0.419 Mbytes.
================================================================================
DATASET 3 : space group P6_3/m (#176); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 5 ixc = 1 lmnmax =
3
lnmax = 3 mband = 24 mffmem = 1 mgfft =
45
P mkmem = 4 mkqmem = 4 mk1mem = 4 mpssoang=
4
mpw = 2694 mqgrid = 1201 natom = 8 nfft =
54675
nkpt = 8 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 29.855 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 7.895 Mbytes ; DEN or POT disk file : 0.419 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.5183609827E+01 1.5183609827E+01 8.8828843569E+00 Bohr
amu 3.54527000E+01 1.38905500E+02
diemac 1.20000000E+01
ecut 1.00000000E+01 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
5.00000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 5.00000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
0.00000000E+00 5.00000000E-01 3.75000000E-01
5.00000000E-01 5.00000000E-01 3.75000000E-01
kpt3 0.00000000E+00 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 5.00000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
0.00000000E+00 5.00000000E-01 3.75000000E-01
5.00000000E-01 5.00000000E-01 3.75000000E-01
kptrlen 3.03672197E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 2 0 0 0 2 0 0 0 4
P mkmem1 2
P mkmem2 4
P mkmem3 4
P mkqmem1 2
P mkqmem2 4
P mkqmem3 4
P mk1mem1 2
P mk1mem2 4
P mk1mem3 4
natom 8
nband1 24
nband2 24
nband3 24
ndtset 3
ngfft 45 45 27
nkpt1 4
nkpt2 8
nkpt3 8
nqpt1 0
nqpt2 1
nqpt3 1
nstep 2000
nsym 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 8
rfdir1 0 0 0
rfdir2 1 1 1
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 176
symrel 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 -1 0 1 0 0 0 0 1 0 -1 0 1 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1
0 -1 0 1 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 1 0 -1 0 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
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 1 1 1 1 1 2 2
wtk1 0.12500 0.37500 0.12500 0.37500
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst -1.3258338130E+00 6.3535799184E+00 3.5254649759E+00
2.1478683717E+00 4.9297742971E+00 3.5254649759E+00
4.8394447079E+00 4.3249957224E+00 1.1751549920E+00
-8.2203455877E-01 2.6333627706E+00 3.5254649759E+00
1.8695417774E+00 2.0285841960E+00 1.1751549920E+00
5.3432439621E+00 6.0477857463E-01 1.1751549920E+00
-4.0172091027E-11 4.6389056620E+00 1.1751549920E+00
4.0174101491E+00 2.3194528310E+00 3.5254649759E+00
xcart -2.5054627938E+00 1.2006525959E+01 6.6621632677E+00
4.0588829750E+00 9.3159232795E+00 6.6621632677E+00
9.1452250949E+00 8.1730574071E+00 2.2207210892E+00
-1.5534201814E+00 4.9763344242E+00 6.6621632677E+00
3.5329219385E+00 3.8334685518E+00 2.2207210892E+00
1.0097267707E+01 1.1428658723E+00 2.2207210892E+00
-7.5914249909E-11 8.7662612209E+00 2.2207210892E+00
7.5918049136E+00 4.3831306104E+00 6.6621632677E+00
xred 2.9153200399E-01 9.1308602809E-01 7.5000000000E-01
6.2155402409E-01 7.0846799601E-01 7.5000000000E-01
9.1308602809E-01 6.2155402409E-01 2.5000000000E-01
8.6913971914E-02 3.7844597591E-01 7.5000000000E-01
3.7844597591E-01 2.9153200399E-01 2.5000000000E-01
7.0846799601E-01 8.6913971914E-02 2.5000000000E-01
3.3333333333E-01 6.6666666667E-01 2.5000000000E-01
6.6666666667E-01 3.3333333333E-01 7.5000000000E-01
znucl 17.00000 57.00000
================================================================================
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)= 15.1836098 0.0000000 0.0000000 G(1)= 0.0658605 0.0380246
0.0000000
R(2)= -7.5918049 13.1493918 0.0000000 G(2)= 0.0000000 0.0760491
0.0000000
R(3)= 0.0000000 0.0000000 8.8828844 G(3)= 0.0000000 0.0000000
0.1125760
Unit cell volume ucvol= 1.7735144E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03569
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 17cl.pspnc
- pspatm: opening atomic psp file 17cl.pspnc
Troullier-Martins psp for element Cl Thu Oct 27 17:32:09 EDT 1994
17.00000 7.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.493 25.212 1 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 5.554 8.510 1 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.23315314129373 1.11669953786602 1.82740311420084
rchrg,fchrg,qchrg
pspatm: epsatm= 2.73037554
--- l ekb(1:nproj) -->
0 6.290146
1 3.746067
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is 57la.pspnc
- pspatm: opening atomic psp file 57la.pspnc
Troullier-Martins psp for element La Thu Oct 27 17:45:54 EDT 1994
57.00000 3.00000 940714 znucl, zion, pspdat
1 1 3 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.785 5.709 0 3.4278596 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.876 3.545 1 3.9331384 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 4.460 6.069 1 2.7371927 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
3 15.375 19.301 1 3.2201735 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
4.37059395158683 0.03299858396111 2.40416166837470
rchrg,fchrg,qchrg
pspatm: epsatm= 113.57274401
--- l ekb(1:nproj) -->
1 0.662269
2 -1.795017
3 -6.695337
pspatm: atomic psp has been read and splines computed
1.16893316E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 3 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 4 by node 1
setup2: Arith. and geom. avg. npw (full set) are 2681.375 2681.334
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -100.96515599842 -1.010E+02 6.608E-02 8.815E+02 1.306E-01
1.306E-01
ETOT 2 -101.43157875441 -4.664E-01 1.815E-05 7.141E+01 1.856E-01
5.497E-02
ETOT 3 -101.50816103666 -7.658E-02 6.038E-05 5.512E+01 6.162E-02
6.647E-03
ETOT 4 -101.52603914790 -1.788E-02 2.221E-05 4.031E+00 1.194E-03
5.502E-03
ETOT 5 -101.52719037176 -1.151E-03 1.447E-06 2.875E-01 5.637E-03
1.622E-04
ETOT 6 -101.52729891850 -1.085E-04 3.547E-07 2.261E-01 2.779E-03
2.644E-03
ETOT 7 -101.52740841461 -1.095E-04 1.538E-07 6.050E-02 8.601E-04
1.784E-03
ETOT 8 -101.52743571839 -2.730E-05 2.725E-08 7.708E-03 1.142E-03
6.979E-04
ETOT 9 -101.52743975801 -4.040E-06 5.769E-09 1.501E-03 3.746E-04
1.073E-03
ETOT 10 -101.52743997458 -2.166E-07 1.383E-09 3.332E-04 8.681E-05
9.878E-04
ETOT 11 -101.52743998860 -1.402E-08 1.101E-10 1.616E-04 2.471E-05
9.637E-04
ETOT 12 -101.52744000605 -1.744E-08 3.891E-10 9.441E-05 3.301E-05
9.967E-04
ETOT 13 -101.52744002118 -1.513E-08 7.560E-11 3.050E-06 2.550E-05
9.712E-04
ETOT 14 -101.52744002124 -5.568E-11 1.079E-12 1.349E-06 8.284E-07
9.720E-04
ETOT 15 -101.52744002160 -3.628E-10 5.401E-12 2.710E-07 8.403E-06
9.637E-04
ETOT 16 -101.52744002173 -1.303E-10 4.189E-13 4.719E-09 2.910E-06
9.666E-04
ETOT 17 -101.52744002173 2.046E-12 6.292E-15 2.187E-09 3.023E-07
9.663E-04
ETOT 18 -101.52744002173 -2.998E-12 2.981E-14 1.012E-09 4.288E-07
9.667E-04
ETOT 19 -101.52744002173 2.416E-13 3.021E-15 7.274E-10 1.159E-07
9.666E-04
ETOT 20 -101.52744002173 8.527E-14 1.281E-16 1.920E-10 2.434E-08
9.665E-04
ETOT 21 -101.52744002173 2.871E-12 5.295E-17 3.041E-11 1.610E-08
9.666E-04
ETOT 22 -101.52744002173 -1.478E-12 4.949E-18 2.113E-11 9.885E-09
9.666E-04
ETOT 23 -101.52744002173 -3.354E-12 2.350E-18 7.725E-12 1.312E-09
9.666E-04
ETOT 24 -101.52744002173 2.387E-12 2.540E-18 3.336E-12 4.532E-09
9.665E-04
ETOT 25 -101.52744002173 -2.331E-12 6.942E-19 1.258E-12 1.449E-09
9.665E-04
ETOT 26 -101.52744002173 9.379E-13 6.847E-20 8.314E-13 4.987E-10
9.665E-04
ETOT 27 -101.52744002173 6.253E-13 4.969E-19 1.152E-13 3.818E-09
9.665E-04
ETOT 28 -101.52744002173 0.000E+00 3.427E-20 1.038E-14 1.120E-09
9.665E-04
ETOT 29 -101.52744002173 3.411E-13 1.549E-21 4.123E-15 1.213E-10
9.665E-04
ETOT 30 -101.52744002173 1.833E-12 9.849E-21 2.359E-15 2.346E-10
9.665E-04
ETOT 31 -101.52744002173 -1.577E-12 1.194E-21 6.812E-16 7.619E-11
9.665E-04
ETOT 32 -101.52744002173 2.416E-13 1.275E-22 8.670E-17 5.578E-11
9.665E-04
ETOT 33 -101.52744002173 -1.236E-12 1.513E-22 3.942E-17 2.427E-11
9.665E-04
ETOT 34 -101.52744002173 1.620E-12 9.564E-24 4.294E-19 1.542E-11
9.665E-04
At SCF step 34 vres2 = 4.29E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01661007E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.01661007E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.69114961E-05 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.2805E-24; max= 9.5642E-24
0.0000 0.0000 0.1250 1 7.12277E-24 kpt; spin; max resid(k); each
band:
3.82E-24 1.68E-24 1.68E-24 2.47E-24 2.47E-24 1.46E-24 2.80E-24 4.44E-24
3.58E-24 3.58E-24 5.76E-24 5.76E-24 5.43E-25 3.50E-24 3.50E-24 4.18E-24
6.26E-24 6.27E-24 4.63E-24 4.63E-24 7.12E-24 1.14E-24 6.66E-24 6.67E-24
0.5000 0.0000 0.1250 1 9.56417E-24 kpt; spin; max resid(k); each
band:
3.07E-24 2.85E-24 2.16E-24 1.75E-24 1.67E-24 2.03E-24 5.29E-24 4.07E-24
5.66E-24 4.22E-24 4.42E-24 2.03E-24 3.49E-24 4.49E-24 9.56E-24 6.91E-24
3.14E-24 5.30E-24 5.36E-24 4.49E-24 2.43E-24 7.39E-24 6.99E-24 7.38E-24
0.0000 0.0000 0.3750 1 7.37642E-24 kpt; spin; max resid(k); each
band:
3.12E-24 1.92E-24 1.91E-24 2.02E-24 2.23E-24 2.23E-24 4.98E-24 4.51E-24
4.51E-24 3.20E-24 3.20E-24 5.65E-24 1.41E-24 4.10E-24 7.08E-24 7.09E-24
3.89E-24 6.94E-24 6.95E-24 7.38E-24 5.57E-24 5.57E-24 5.94E-24 5.94E-24
0.5000 0.0000 0.3750 1 8.16986E-24 kpt; spin; max resid(k); each
band:
2.41E-24 2.47E-24 1.95E-24 1.94E-24 1.92E-24 2.12E-24 3.60E-24 3.07E-24
4.16E-24 3.11E-24 3.47E-24 6.56E-24 6.25E-24 8.17E-24 5.15E-24 4.43E-24
4.06E-24 5.66E-24 4.81E-24 5.98E-24 6.78E-24 6.22E-24 2.84E-24 5.72E-24
reduced coordinates (array xred) for 8 atoms
0.291532003993 0.913086028085 0.750000000000
0.621554024093 0.708467996007 0.750000000000
0.913086028085 0.621554024093 0.250000000000
0.086913971915 0.378445975907 0.750000000000
0.378445975907 0.291532003993 0.250000000000
0.708467996007 0.086913971915 0.250000000000
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 7.4116E-03; max dE/dt= 1.3753E-02; dE/dt below (all hartree)
1 0.013752695657 -0.011666233538 0.000000000000
2 -0.011666233538 -0.002086462119 0.000000000000
3 0.002086462119 -0.013752695657 0.000000000000
4 -0.002086462119 0.013752695657 0.000000000000
5 0.011666233538 0.002086462119 0.000000000000
6 -0.013752695657 0.011666233538 0.000000000000
7 0.000000000000 0.000000000000 0.000000000000
8 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.32583381296423 6.35357991838651 3.52546497588247
2 2.14786837171583 4.92977429705129 3.52546497588247
3 4.83944470781526 4.32499572241667 1.17515499196082
4 -0.82203455875159 2.63336277060446 3.52546497588247
5 1.86954177734784 2.02858419596984 1.17515499196082
6 5.34324396202790 0.60477857463462 1.17515499196082
7 0.00000000000000 4.63890566201408 1.17515499196082
8 4.01741014906367 2.31945283100704 3.52546497588247
cartesian forces (hartree/bohr) at end:
1 -0.00090575929004 0.00036426671068 0.00000000000000
2 0.00076834387023 0.00060227719955 0.00000000000000
3 -0.00013741541981 0.00096654391023 0.00000000000000
4 0.00013741541981 -0.00096654391023 0.00000000000000
5 -0.00076834387023 -0.00060227719955 0.00000000000000
6 0.00090575929004 -0.00036426671068 0.00000000000000
7 0.00000000000000 0.00000000000000 0.00000000000000
8 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 4.8813167E-04 9.6654391E-04 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 -0.04657601235035 0.01873134617798 0.00000000000000
2 0.03950982781239 0.03097033681339 0.00000000000000
3 -0.00706618453796 0.04970168299137 0.00000000000000
4 0.00706618453796 -0.04970168299137 0.00000000000000
5 -0.03950982781239 -0.03097033681339 0.00000000000000
6 0.04657601235035 -0.01873134617798 0.00000000000000
7 0.00000000000000 0.00000000000000 0.00000000000000
8 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 2.5100738E-02 4.9701683E-02 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 15.183609827000 15.183609827000 8.882884356900 bohr
= 8.034820298127 8.034820298127 4.700619967843 angstroms
Fermi (or HOMO) energy (hartree) = -0.12785 Average Vxc (hartree)=
-0.30163
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.0000 0.0000 0.1250 (reduced
coord)
-0.59507 -0.58009 -0.58009 -0.57839 -0.57839 -0.57558 -0.20874
-0.19565
-0.18942 -0.18942 -0.18254 -0.18254 -0.17850 -0.16685 -0.16685
-0.15669
-0.15333 -0.15333 -0.14523 -0.14523 -0.13917 -0.13450 -0.12813
-0.12813
kpt# 2, nband= 24, wtk= 0.37500, kpt= 0.5000 0.0000 0.1250 (reduced
coord)
-0.59024 -0.58722 -0.58210 -0.57844 -0.57544 -0.57452 -0.20449
-0.20294
-0.19828 -0.18826 -0.18273 -0.17974 -0.17014 -0.16708 -0.16385
-0.16379
-0.15374 -0.15335 -0.14702 -0.13991 -0.13598 -0.13482 -0.13192
-0.12826
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.0000 0.0000 0.3750 (reduced
coord)
-0.58780 -0.57959 -0.57959 -0.57948 -0.57896 -0.57896 -0.20034
-0.19774
-0.19774 -0.19482 -0.19482 -0.18290 -0.17019 -0.16933 -0.16238
-0.16238
-0.14938 -0.14684 -0.14684 -0.14508 -0.14030 -0.14030 -0.13432
-0.13432
kpt# 4, nband= 24, wtk= 0.37500, kpt= 0.5000 0.0000 0.3750 (reduced
coord)
-0.58505 -0.58355 -0.58077 -0.57974 -0.57826 -0.57802 -0.21292
-0.20264
-0.19689 -0.19267 -0.18793 -0.18434 -0.17371 -0.16984 -0.16340
-0.16088
-0.15018 -0.14732 -0.14479 -0.14335 -0.13829 -0.13665 -0.13211
-0.12785
,Min el dens= 8.4129E-05 el/bohr^3 at reduced coord. 0.3333 0.6667 0.2593
, next min= 8.4129E-05 el/bohr^3 at reduced coord. 0.6667 0.3333 0.7407
,Max el dens= 2.5894E-01 el/bohr^3 at reduced coord. 0.2222 0.8889 0.7778
, next max= 2.5894E-01 el/bohr^3 at reduced coord. 0.6667 0.7778 0.7778
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.39211612294669E+01
Hartree energy = 2.20354934084461E+01
XC energy = -2.82619704867811E+01
Ewald energy = -7.05733415498906E+01
PspCore energy = 6.59105548755763E+00
Loc. psp. energy= -8.70298206883470E+01
NL psp energy= 2.17899825778195E+01
>>>>>>>>> Etotal= -1.01527440021729E+02
Other information on the energy :
Total energy(eV)= -2.76270220773195E+03 ; Band energy (Ha)=
-1.2885602225E+01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01661007E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.01661007E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.69114961E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.8463E+00
GPa]
- sigma(1 1)= 2.99096971E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.99096971E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.55702416E+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)= 15.1836098 0.0000000 0.0000000 G(1)= 0.0658605 0.0380246
0.0000000
R(2)= -7.5918049 13.1493918 0.0000000 G(2)= 0.0000000 0.0760491
0.0000000
R(3)= 0.0000000 0.0000000 8.8828844 G(3)= 0.0000000 0.0000000
0.1125760
Unit cell volume ucvol= 1.7735144E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03569
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 9
2) idir= 2 ipert= 9
3) idir= 3 ipert= 9
================================================================================
--------------------------------------------------------------------------------
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 laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.594289938885 -1.059E+01 8.280E-03 0.000E+00
ETOT 2 -10.649113433508 -5.482E-02 1.358E-04 0.000E+00
ETOT 3 -10.649915247203 -8.018E-04 3.408E-06 0.000E+00
ETOT 4 -10.649943367470 -2.812E-05 1.991E-07 0.000E+00
ETOT 5 -10.649944619152 -1.252E-06 8.038E-09 0.000E+00
ETOT 6 -10.649944679410 -6.026E-08 4.920E-10 0.000E+00
ETOT 7 -10.649944682396 -2.986E-09 2.163E-11 0.000E+00
ETOT 8 -10.649944682547 -1.513E-10 1.345E-12 0.000E+00
ETOT 9 -10.649944682555 -7.851E-12 7.285E-14 0.000E+00
ETOT 10 -10.649944682555 -4.068E-13 4.545E-15 0.000E+00
ETOT 11 -10.649944682555 -3.730E-14 2.588E-16 0.000E+00
ETOT 12 -10.649944682555 7.105E-15 1.608E-17 0.000E+00
ETOT 13 -10.649944682555 2.487E-14 9.257E-19 0.000E+00
ETOT 14 -10.649944682555 -1.776E-15 5.765E-20 0.000E+00
ETOT 15 -10.649944682555 1.776E-15 3.335E-21 0.000E+00
ETOT 16 -10.649944682555 -1.776E-15 2.086E-22 0.000E+00
ETOT 17 -10.649944682555 1.066E-14 9.995E-23 0.000E+00
At SCF step 17 max residual= 1.00E-22 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.9334E-23; max= 9.9952E-23
0.0000 0.0000 0.1250 1 9.96850E-23 kpt; spin; max resid(k); each
band:
3.70E-23 8.44E-23 5.93E-23 8.41E-23 9.41E-23 9.62E-23 9.22E-23 5.82E-23
8.25E-23 9.17E-23 9.16E-23 5.09E-23 4.76E-23 9.97E-23 6.49E-23 7.21E-23
8.80E-23 9.04E-23 3.93E-23 9.23E-23 8.95E-23 7.14E-23 5.00E-23 4.19E-23
0.5000 0.0000 0.1250 1 9.01743E-23 kpt; spin; max resid(k); each
band:
6.88E-23 4.17E-23 8.72E-23 8.76E-23 4.82E-23 3.06E-23 6.97E-23 4.92E-23
9.02E-23 6.54E-23 5.11E-23 5.46E-23 7.90E-23 4.54E-23 5.75E-23 7.80E-23
8.35E-23 6.14E-23 4.14E-23 8.50E-23 7.08E-23 8.15E-23 8.61E-23 3.94E-23
0.0000 0.5000 0.1250 1 9.99515E-23 kpt; spin; max resid(k); each
band:
4.52E-23 6.32E-23 5.28E-23 5.52E-23 6.81E-23 6.76E-23 1.00E-22 9.90E-23
6.50E-23 4.87E-23 5.04E-23 9.62E-23 8.73E-23 8.82E-23 5.00E-23 9.63E-23
9.07E-23 9.78E-23 6.53E-23 5.21E-23 5.03E-23 9.03E-23 6.43E-23 9.66E-23
0.5000 0.5000 0.1250 1 9.75908E-23 kpt; spin; max resid(k); each
band:
6.18E-23 7.32E-23 5.38E-23 7.58E-23 4.27E-23 8.69E-23 6.58E-23 9.76E-23
5.31E-23 7.87E-23 4.81E-23 6.99E-23 6.17E-23 7.94E-23 5.33E-23 6.97E-23
6.34E-23 8.24E-23 9.71E-23 7.43E-23 9.48E-23 8.17E-23 4.57E-23 4.19E-23
0.0000 0.0000 0.3750 1 9.98038E-23 kpt; spin; max resid(k); each
band:
8.57E-23 5.85E-23 7.36E-23 3.58E-23 5.43E-23 2.49E-23 7.89E-23 4.64E-23
8.76E-23 5.45E-23 9.67E-23 4.66E-23 6.83E-23 9.24E-23 4.36E-23 7.64E-23
6.78E-23 8.43E-23 7.16E-23 5.84E-23 5.45E-23 5.61E-23 9.98E-23 7.22E-23
0.5000 0.0000 0.3750 1 9.97269E-23 kpt; spin; max resid(k); each
band:
4.82E-23 5.96E-23 5.56E-23 5.62E-23 8.99E-23 1.83E-23 5.84E-23 7.25E-23
7.35E-23 5.42E-23 4.75E-23 5.40E-23 7.50E-23 9.11E-23 6.18E-23 7.83E-23
6.45E-23 9.79E-23 9.97E-23 5.37E-23 6.92E-23 6.73E-23 6.41E-23 4.71E-23
0.0000 0.5000 0.3750 1 9.88603E-23 kpt; spin; max resid(k); each
band:
9.69E-23 5.84E-23 8.34E-23 4.18E-23 3.12E-23 3.13E-23 7.52E-23 7.29E-23
4.69E-23 8.50E-23 7.48E-23 6.44E-23 9.18E-23 6.10E-23 7.43E-23 6.23E-23
7.03E-23 9.70E-23 9.89E-23 9.40E-23 7.33E-23 7.70E-23 8.02E-23 6.61E-23
0.5000 0.5000 0.3750 1 9.51456E-23 kpt; spin; max resid(k); each
band:
7.34E-23 9.25E-23 8.74E-23 5.09E-23 1.49E-23 7.59E-23 7.18E-23 8.96E-23
3.97E-23 8.03E-23 8.81E-23 8.74E-23 5.20E-23 8.43E-23 8.16E-23 7.58E-23
6.87E-23 3.72E-23 6.72E-23 6.45E-23 9.51E-23 9.10E-23 7.72E-23 9.46E-23
loper3 : ek2= 2.1918944451E+01
f-sum rule ratio= 9.9925904501E-01
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.0000 0.0000 0.1250 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= 0.5000 0.0000 0.1250 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.0000 0.5000 0.1250 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= 0.5000 0.5000 0.1250 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.0000 0.0000 0.3750 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= 0.5000 0.0000 0.3750 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.0000 0.5000 0.3750 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= 0.5000 0.5000 0.3750 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.26691166E+01 eigvalue= 4.17777866E+00 local=
-1.45248459E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.19027035E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -1.67210467E+00 enl1=
6.02814135E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.06499447E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1064994468E+02 Ha. Also 2DEtotal= -0.289799739661E+03 eV
( non-var. 2DEtotal : -1.0649944683E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.594335890279 -1.059E+01 8.280E-03 0.000E+00
ETOT 2 -10.649113659823 -5.478E-02 1.358E-04 0.000E+00
ETOT 3 -10.649915149248 -8.015E-04 3.408E-06 0.000E+00
ETOT 4 -10.649943359840 -2.821E-05 1.991E-07 0.000E+00
ETOT 5 -10.649944618465 -1.259E-06 8.038E-09 0.000E+00
ETOT 6 -10.649944679217 -6.075E-08 4.920E-10 0.000E+00
ETOT 7 -10.649944682237 -3.020E-09 2.332E-11 0.000E+00
ETOT 8 -10.649944682391 -1.536E-10 1.345E-12 0.000E+00
ETOT 9 -10.649944682399 -7.974E-12 8.348E-14 0.000E+00
ETOT 10 -10.649944682399 -4.405E-13 4.710E-15 0.000E+00
ETOT 11 -10.649944682399 -1.599E-14 3.067E-16 0.000E+00
ETOT 12 -10.649944682399 -8.882E-15 1.745E-17 0.000E+00
ETOT 13 -10.649944682399 1.243E-14 1.138E-18 0.000E+00
ETOT 14 -10.649944682399 8.882E-15 6.509E-20 0.000E+00
ETOT 15 -10.649944682399 -3.020E-14 4.252E-21 0.000E+00
ETOT 16 -10.649944682399 0.000E+00 2.437E-22 0.000E+00
ETOT 17 -10.649944682399 0.000E+00 9.995E-23 0.000E+00
At SCF step 17 max residual= 1.00E-22 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.8478E-23; max= 9.9951E-23
0.0000 0.0000 0.1250 1 9.28984E-23 kpt; spin; max resid(k); each
band:
3.97E-23 5.92E-23 2.27E-23 1.86E-23 1.58E-23 7.11E-23 9.14E-23 5.56E-23
8.52E-23 9.29E-23 5.09E-23 5.37E-23 4.83E-23 5.13E-23 7.00E-23 7.21E-23
6.74E-23 8.84E-23 5.62E-23 6.31E-23 8.64E-23 7.14E-23 6.71E-23 5.70E-23
0.5000 0.0000 0.1250 1 9.75909E-23 kpt; spin; max resid(k); each
band:
6.18E-23 7.32E-23 5.38E-23 7.58E-23 4.27E-23 8.69E-23 6.58E-23 9.76E-23
5.31E-23 7.87E-23 4.82E-23 6.99E-23 6.17E-23 7.94E-23 5.33E-23 6.97E-23
6.34E-23 8.24E-23 9.71E-23 7.43E-23 9.48E-23 8.17E-23 4.57E-23 4.19E-23
0.0000 0.5000 0.1250 1 9.01746E-23 kpt; spin; max resid(k); each
band:
6.88E-23 4.17E-23 8.72E-23 8.76E-23 4.82E-23 3.06E-23 6.97E-23 4.92E-23
9.02E-23 6.54E-23 5.11E-23 5.46E-23 7.90E-23 4.54E-23 5.75E-23 7.80E-23
8.35E-23 6.14E-23 4.14E-23 8.50E-23 7.08E-23 8.15E-23 8.61E-23 3.94E-23
0.5000 0.5000 0.1250 1 9.99512E-23 kpt; spin; max resid(k); each
band:
4.52E-23 6.32E-23 5.28E-23 5.52E-23 6.81E-23 6.76E-23 1.00E-22 9.90E-23
6.50E-23 4.87E-23 5.04E-23 9.62E-23 8.73E-23 8.82E-23 5.00E-23 9.63E-23
9.07E-23 9.78E-23 6.53E-23 5.21E-23 5.03E-23 9.03E-23 6.43E-23 9.66E-23
0.0000 0.0000 0.3750 1 9.97539E-23 kpt; spin; max resid(k); each
band:
8.16E-23 4.27E-23 6.21E-23 6.12E-23 2.88E-23 3.58E-23 9.39E-23 7.57E-23
8.33E-23 8.62E-23 6.47E-23 9.98E-23 6.83E-23 9.24E-23 9.57E-23 8.97E-23
6.78E-23 6.44E-23 7.50E-23 5.71E-23 9.23E-23 6.43E-23 6.77E-23 8.79E-23
0.5000 0.0000 0.3750 1 9.51454E-23 kpt; spin; max resid(k); each
band:
7.34E-23 9.25E-23 8.74E-23 5.09E-23 1.49E-23 7.59E-23 7.18E-23 8.96E-23
3.97E-23 8.03E-23 8.81E-23 8.74E-23 5.20E-23 8.43E-23 8.16E-23 7.58E-23
6.87E-23 3.72E-23 6.72E-23 6.45E-23 9.51E-23 9.10E-23 7.72E-23 9.46E-23
0.0000 0.5000 0.3750 1 9.97267E-23 kpt; spin; max resid(k); each
band:
4.82E-23 5.96E-23 5.56E-23 5.62E-23 8.99E-23 1.83E-23 5.84E-23 7.25E-23
7.35E-23 5.42E-23 4.75E-23 5.40E-23 7.50E-23 9.11E-23 6.19E-23 7.83E-23
6.45E-23 9.79E-23 9.97E-23 5.37E-23 6.92E-23 6.73E-23 6.41E-23 4.71E-23
0.5000 0.5000 0.3750 1 9.88598E-23 kpt; spin; max resid(k); each
band:
9.69E-23 5.84E-23 8.34E-23 4.18E-23 3.12E-23 3.13E-23 7.52E-23 7.29E-23
4.69E-23 8.50E-23 7.48E-23 6.44E-23 9.18E-23 6.10E-23 7.43E-23 6.23E-23
7.03E-23 9.70E-23 9.89E-23 9.40E-23 7.33E-23 7.70E-23 8.02E-23 6.61E-23
loper3 : ek2= 2.1918944451E+01
f-sum rule ratio= 9.9925904500E-01
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.0000 0.0000 0.1250 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= 0.5000 0.0000 0.1250 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.0000 0.5000 0.1250 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= 0.5000 0.5000 0.1250 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.0000 0.0000 0.3750 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= 0.5000 0.0000 0.3750 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.0000 0.5000 0.3750 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= 0.5000 0.5000 0.3750 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.26691166E+01 eigvalue= 4.17777866E+00 local=
-1.45248459E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.19027035E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -1.67210467E+00 enl1=
6.02814135E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.06499447E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1064994468E+02 Ha. Also 2DEtotal= -0.289799739657E+03 eV
( non-var. 2DEtotal : -1.0649944682E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -23.275951664316 -2.328E+01 1.676E-02 0.000E+00
ETOT 2 -23.395826184013 -1.199E-01 2.890E-04 0.000E+00
ETOT 3 -23.397526168299 -1.700E-03 5.002E-06 0.000E+00
ETOT 4 -23.397585392374 -5.922E-05 3.195E-07 0.000E+00
ETOT 5 -23.397588082936 -2.691E-06 1.296E-08 0.000E+00
ETOT 6 -23.397588213658 -1.307E-07 9.663E-10 0.000E+00
ETOT 7 -23.397588220188 -6.531E-09 4.212E-11 0.000E+00
ETOT 8 -23.397588220522 -3.332E-10 3.120E-12 0.000E+00
ETOT 9 -23.397588220539 -1.729E-11 1.395E-13 0.000E+00
ETOT 10 -23.397588220540 -9.734E-13 1.039E-14 0.000E+00
ETOT 11 -23.397588220540 3.197E-14 4.732E-16 0.000E+00
ETOT 12 -23.397588220540 -6.750E-14 3.565E-17 0.000E+00
ETOT 13 -23.397588220540 3.553E-14 1.649E-18 0.000E+00
ETOT 14 -23.397588220540 -3.553E-15 1.255E-19 0.000E+00
ETOT 15 -23.397588220540 -5.684E-14 5.845E-21 0.000E+00
ETOT 16 -23.397588220540 2.132E-14 4.472E-22 0.000E+00
ETOT 17 -23.397588220540 1.066E-14 9.952E-23 0.000E+00
At SCF step 17 max residual= 9.95E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.7121E-23; max= 9.9519E-23
0.0000 0.0000 0.1250 1 9.67583E-23 kpt; spin; max resid(k); each
band:
6.75E-23 9.02E-23 9.68E-23 3.66E-23 4.42E-23 4.41E-23 6.13E-23 9.24E-23
7.86E-23 7.79E-23 6.12E-23 6.12E-23 5.00E-23 6.87E-23 6.87E-23 4.68E-23
8.35E-23 8.35E-23 4.49E-23 4.49E-23 6.89E-23 9.00E-23 7.15E-23 7.15E-23
0.5000 0.0000 0.1250 1 9.91240E-23 kpt; spin; max resid(k); each
band:
6.50E-23 6.27E-23 6.57E-23 6.77E-23 4.75E-23 9.50E-23 6.25E-23 4.19E-23
4.37E-23 8.95E-23 8.66E-23 8.25E-23 7.61E-23 7.35E-23 6.91E-23 9.76E-23
5.51E-23 5.65E-23 9.91E-23 9.11E-23 5.54E-23 7.02E-23 4.41E-23 9.89E-23
0.0000 0.5000 0.1250 1 9.91232E-23 kpt; spin; max resid(k); each
band:
6.50E-23 6.27E-23 6.57E-23 6.77E-23 4.75E-23 9.50E-23 6.25E-23 4.19E-23
4.37E-23 8.95E-23 8.66E-23 8.25E-23 7.61E-23 7.35E-23 6.91E-23 9.76E-23
5.51E-23 5.65E-23 9.91E-23 9.11E-23 5.54E-23 7.02E-23 4.41E-23 9.89E-23
0.5000 0.5000 0.1250 1 9.91237E-23 kpt; spin; max resid(k); each
band:
6.50E-23 6.27E-23 6.57E-23 6.77E-23 4.75E-23 9.50E-23 6.25E-23 4.19E-23
4.37E-23 8.95E-23 8.66E-23 8.25E-23 7.61E-23 7.35E-23 6.91E-23 9.76E-23
5.51E-23 5.65E-23 9.91E-23 9.11E-23 5.54E-23 7.02E-23 4.41E-23 9.89E-23
0.0000 0.0000 0.3750 1 9.95193E-23 kpt; spin; max resid(k); each
band:
5.45E-23 5.95E-23 5.98E-23 8.96E-23 5.00E-23 6.11E-23 9.64E-23 6.80E-23
6.68E-23 9.03E-23 9.04E-23 6.14E-23 9.95E-23 8.18E-23 7.85E-23 7.85E-23
7.02E-23 5.93E-23 5.93E-23 6.68E-23 4.78E-23 4.78E-23 5.68E-23 6.28E-23
0.5000 0.0000 0.3750 1 9.34700E-23 kpt; spin; max resid(k); each
band:
6.58E-23 8.25E-23 6.20E-23 8.72E-23 8.28E-23 5.31E-23 9.17E-23 6.10E-23
4.05E-23 6.54E-23 4.28E-23 4.61E-23 5.82E-23 9.35E-23 6.50E-23 8.61E-23
5.57E-23 6.09E-23 5.78E-23 5.70E-23 5.09E-23 5.51E-23 3.58E-23 5.43E-23
0.0000 0.5000 0.3750 1 9.34709E-23 kpt; spin; max resid(k); each
band:
6.58E-23 8.25E-23 6.20E-23 8.72E-23 8.28E-23 5.31E-23 9.17E-23 6.10E-23
4.05E-23 6.54E-23 4.28E-23 4.61E-23 5.82E-23 9.35E-23 6.50E-23 8.61E-23
5.57E-23 6.09E-23 5.78E-23 5.70E-23 5.09E-23 5.51E-23 3.58E-23 5.43E-23
0.5000 0.5000 0.3750 1 9.34703E-23 kpt; spin; max resid(k); each
band:
6.58E-23 8.25E-23 6.20E-23 8.72E-23 8.28E-23 5.31E-23 9.17E-23 6.10E-23
4.05E-23 6.54E-23 4.28E-23 4.61E-23 5.82E-23 9.35E-23 6.50E-23 8.61E-23
5.57E-23 6.09E-23 5.78E-23 5.70E-23 5.09E-23 5.51E-23 3.58E-23 5.43E-23
loper3 : ek2= 4.8031146497E+01
f-sum rule ratio= 9.9862134661E-01
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.0000 0.0000 0.1250 (reduced
coord)
0.01807 0.00014 0.00014 -0.00231 -0.00231 -0.00659 0.01545
0.04488
-0.00416 -0.00416 -0.09691 -0.09691 0.01725 -0.01122 -0.01122
-0.01226
0.09979 0.09979 0.01388 0.01388 -0.00854 -0.08357 -0.02879
-0.02879
kpt# 2, nband= 24, wtk= 0.12500, kpt= 0.5000 0.0000 0.1250 (reduced
coord)
0.01276 0.00877 0.00236 -0.00191 -0.00665 -0.00834 0.01197
-0.02430
-0.03282 -0.01136 -0.00323 0.00274 -0.01527 0.10241 -0.02743
-0.04024
0.00277 -0.05509 -0.00142 -0.03567 0.04548 0.06127 -0.02176
-0.02316
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.0000 0.5000 0.1250 (reduced
coord)
0.01276 0.00877 0.00236 -0.00191 -0.00665 -0.00834 0.01197
-0.02430
-0.03282 -0.01136 -0.00323 0.00274 -0.01527 0.10241 -0.02743
-0.04024
0.00277 -0.05509 -0.00142 -0.03567 0.04548 0.06127 -0.02176
-0.02316
kpt# 4, nband= 24, wtk= 0.12500, kpt= 0.5000 0.5000 0.1250 (reduced
coord)
0.01276 0.00877 0.00236 -0.00191 -0.00665 -0.00834 0.01197
-0.02430
-0.03282 -0.01136 -0.00323 0.00274 -0.01527 0.10241 -0.02743
-0.04024
0.00277 -0.05509 -0.00142 -0.03567 0.04548 0.06127 -0.02176
-0.02316
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.0000 0.0000 0.3750 (reduced
coord)
0.03719 0.00138 0.00138 -0.02667 -0.00383 -0.00383 0.05736
-0.02026
-0.02026 -0.03204 -0.03204 -0.01662 0.03624 -0.02435 0.05074
0.05074
-0.01569 -0.05540 -0.05540 -0.03825 0.02674 0.02674 -0.01114
-0.01114
kpt# 6, nband= 24, wtk= 0.12500, kpt= 0.5000 0.0000 0.3750 (reduced
coord)
0.02442 0.01823 0.00691 -0.00863 -0.01516 -0.01895 -0.00271
-0.05873
0.01630 0.02428 -0.01093 -0.04447 0.00300 -0.05186 0.04408
0.01905
0.01684 0.00116 0.00123 0.00670 -0.00403 -0.00792 0.00331
-0.01180
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.0000 0.5000 0.3750 (reduced
coord)
0.02442 0.01823 0.00691 -0.00863 -0.01516 -0.01895 -0.00271
-0.05873
0.01630 0.02428 -0.01093 -0.04447 0.00300 -0.05186 0.04408
0.01905
0.01684 0.00116 0.00123 0.00670 -0.00403 -0.00792 0.00331
-0.01180
kpt# 8, nband= 24, wtk= 0.12500, kpt= 0.5000 0.5000 0.3750 (reduced
coord)
0.02442 0.01823 0.00691 -0.00863 -0.01516 -0.01895 -0.00271
-0.05873
0.01630 0.02428 -0.01093 -0.04447 0.00300 -0.05186 0.04408
0.01905
0.01684 0.00116 0.00123 0.00670 -0.00403 -0.00792 0.00331
-0.01180
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.11711606E+01 eigvalue= 9.50081931E+00 local=
-3.19725817E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -4.79649282E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -5.30180993E+00 enl1=
1.16975175E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.33975882E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2339758822E+02 Ha. Also 2DEtotal= -0.636680769442E+03 eV
( non-var. 2DEtotal : -2.3397588221E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 2.0202702646 0.0000000000
1 2 -0.6998421487 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 -0.6998421487 0.0000000000
2 2 1.2121621588 0.0000000000
2 3 0.0000000000 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 0.0000000000 0.0000000000
3 3 1.2505067092 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)= 15.1836098 0.0000000 0.0000000 G(1)= 0.0658605 0.0380246
0.0000000
R(2)= -7.5918049 13.1493918 0.0000000 G(2)= 0.0000000 0.0760491
0.0000000
R(3)= 0.0000000 0.0000000 8.8828844 G(3)= 0.0000000 0.0000000
0.1125760
Unit cell volume ucvol= 1.7735144E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03569
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 7
5) idir= 3 ipert= 7
6) idir= 1 ipert= 10
7) idir= 3 ipert= 10
================================================================================
--------------------------------------------------------------------------------
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 : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1988.4376889379 -6.301E+01 1.381E+00 2.591E+06
ETOT 2 146.05068372155 -1.842E+03 5.263E-01 6.526E+04
ETOT 3 66.892600512195 -7.916E+01 2.849E-02 1.199E+05
ETOT 4 29.063500619042 -3.783E+01 1.274E-02 5.696E+04
ETOT 5 7.8210672913761 -2.124E+01 6.893E-03 3.457E+03
ETOT 6 5.7106930332487 -2.110E+00 6.030E-04 9.107E+02
ETOT 7 5.6580975369492 -5.260E-02 6.245E-05 5.253E+02
ETOT 8 5.5522511964888 -1.058E-01 3.477E-05 1.695E+02
ETOT 9 5.5092708798521 -4.298E-02 1.700E-05 3.348E+00
ETOT 10 5.5069551798252 -2.316E-03 1.669E-06 3.960E+00
ETOT 11 5.5070757746565 1.206E-04 8.959E-08 3.667E+00
ETOT 12 5.5061359791503 -9.398E-04 4.014E-07 5.059E-01
ETOT 13 5.5060216521163 -1.143E-04 6.419E-08 3.901E-01
ETOT 14 5.5058855919318 -1.361E-04 4.476E-08 8.965E-02
ETOT 15 5.5058545666385 -3.103E-05 1.751E-08 1.637E-02
ETOT 16 5.5058501424363 -4.424E-06 3.736E-09 6.961E-03
ETOT 17 5.5058465392304 -3.603E-06 9.785E-10 1.403E-03
ETOT 18 5.5058462064750 -3.328E-07 2.268E-10 1.617E-04
ETOT 19 5.5058461573304 -4.914E-08 3.198E-11 6.982E-05
ETOT 20 5.5058461332629 -2.407E-08 1.298E-11 8.240E-06
ETOT 21 5.5058461282634 -4.999E-09 1.824E-12 3.219E-06
ETOT 22 5.5058461267148 -1.549E-09 1.100E-12 5.007E-07
ETOT 23 5.5058461264385 -2.763E-10 8.141E-14 1.817E-07
ETOT 24 5.5058461263921 -4.638E-11 2.859E-14 3.656E-08
ETOT 25 5.5058461264065 1.432E-11 4.462E-15 1.301E-08
ETOT 26 5.5058461263776 -2.888E-11 3.495E-15 2.082E-09
At SCF step 26 vres2 = 2.08E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :laclo_DS2_1WF25
-open ddk wf file :laclo_DS2_1WF26
-open ddk wf file :laclo_DS2_1WF27
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.0489E-15; max= 3.4948E-15
0.0000 0.0000 0.1250 1 2.08633E-15 kpt; spin; max resid(k); each
band:
1.04E-15 3.37E-16 1.19E-15 1.41E-15 3.13E-16 7.67E-16 7.35E-16 8.86E-16
7.48E-16 9.06E-16 1.29E-15 7.54E-16 7.95E-16 1.25E-15 9.56E-16 9.39E-16
1.20E-15 1.20E-15 1.66E-15 1.22E-15 1.45E-15 2.09E-15 1.80E-15 1.90E-15
0.5000 0.0000 0.1250 1 3.03855E-15 kpt; spin; max resid(k); each
band:
1.13E-15 6.58E-16 1.15E-15 2.95E-16 1.46E-15 5.54E-16 8.82E-16 8.29E-16
7.12E-16 7.89E-16 4.65E-16 1.41E-15 1.11E-15 4.19E-16 1.34E-15 1.50E-15
1.29E-15 1.18E-15 8.22E-16 3.04E-15 1.56E-15 1.59E-15 7.74E-16 2.42E-15
0.0000 0.5000 0.1250 1 3.49483E-15 kpt; spin; max resid(k); each
band:
3.41E-16 1.71E-15 1.02E-15 4.18E-16 4.98E-16 1.17E-15 7.12E-16 4.89E-16
1.27E-15 8.88E-16 1.25E-15 3.51E-16 5.95E-16 1.25E-15 1.25E-15 1.25E-15
1.16E-15 9.87E-16 1.12E-15 1.03E-15 1.62E-15 1.28E-15 3.49E-15 1.14E-15
0.5000 0.5000 0.1250 1 2.05593E-15 kpt; spin; max resid(k); each
band:
1.35E-15 3.01E-16 5.69E-16 1.78E-15 3.57E-16 6.83E-16 6.85E-16 9.06E-16
9.36E-16 7.81E-16 7.14E-16 8.23E-16 9.90E-16 1.13E-15 9.21E-16 1.00E-15
1.03E-15 1.00E-15 1.84E-15 1.53E-15 2.06E-15 1.48E-15 5.25E-16 1.90E-15
0.0000 0.0000 0.3750 1 2.19689E-15 kpt; spin; max resid(k); each
band:
9.17E-16 6.08E-16 1.07E-15 7.63E-16 1.15E-15 4.18E-16 6.39E-16 1.05E-15
5.64E-16 8.46E-16 7.02E-16 9.12E-16 9.25E-16 8.63E-16 8.58E-16 1.14E-15
1.25E-15 1.97E-15 8.54E-16 1.26E-15 2.08E-15 8.46E-16 3.37E-16 2.20E-15
0.5000 0.0000 0.3750 1 2.33834E-15 kpt; spin; max resid(k); each
band:
9.57E-16 6.62E-16 9.97E-16 2.59E-16 1.33E-15 5.43E-16 6.04E-16 7.29E-16
7.51E-16 9.10E-16 6.82E-16 1.17E-15 5.82E-16 8.58E-16 1.01E-15 1.49E-15
1.34E-15 2.29E-15 1.18E-15 8.03E-16 1.13E-15 4.14E-16 2.21E-15 2.34E-15
0.0000 0.5000 0.3750 1 2.40806E-15 kpt; spin; max resid(k); each
band:
3.03E-16 1.59E-15 8.69E-16 2.77E-16 5.48E-16 9.65E-16 6.66E-16 7.35E-16
7.76E-16 7.50E-16 5.97E-16 5.45E-16 8.70E-16 1.32E-15 1.17E-15 5.79E-16
1.40E-15 7.29E-16 1.60E-15 1.01E-15 1.73E-15 1.31E-15 2.41E-15 1.08E-15
0.5000 0.5000 0.3750 1 2.10609E-15 kpt; spin; max resid(k); each
band:
1.17E-15 2.34E-16 4.76E-16 1.85E-15 2.55E-16 6.99E-16 6.75E-16 5.00E-16
8.61E-16 7.95E-16 8.87E-16 9.27E-16 1.03E-15 1.14E-15 5.56E-16 9.73E-16
9.33E-16 9.14E-16 8.58E-16 1.81E-15 6.96E-16 2.11E-15 7.13E-16 1.23E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.39917105E+03 eigvalue= 2.30336528E+02 local=
-2.53024680E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.47406499E+03 Hartree= 8.82789662E+02 xc=
-1.90361803E+02
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= 1.25425704E+03 enl1=
-1.61782638E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.04594568E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.11276865E+03 fr.nonlo= 8.22611222E+02 Ewald=
1.24567418E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.02640070E+02 frxc 2 = 1.94144304E+02
Resulting in :
2DEtotal= 0.5505846126E+01 Ha. Also 2DEtotal= 0.149821695943E+03 eV
(2DErelax= -2.0459456779E+03 Ha. 2DEnonrelax= 2.0514515241E+03 Ha)
( non-var. 2DEtotal : 5.5058425209E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2391.6355262195 3.394E+02 1.655E+00 3.282E+06
ETOT 2 327.97493908736 -2.064E+03 5.909E-01 1.272E+05
ETOT 3 73.814064918974 -2.542E+02 6.947E-02 1.085E+05
ETOT 4 32.969320167656 -4.084E+01 2.466E-02 4.359E+04
ETOT 5 9.7221880013277 -2.325E+01 5.762E-03 2.752E+03
ETOT 6 8.1058476743961 -1.616E+00 6.337E-04 1.025E+03
ETOT 7 7.9200079153041 -1.858E-01 8.384E-05 2.832E+02
ETOT 8 7.8259123581516 -9.410E-02 7.318E-05 3.680E+01
ETOT 9 7.8077071205272 -1.821E-02 1.245E-05 1.396E+01
ETOT 10 7.8034604837281 -4.247E-03 3.521E-06 5.617E+00
ETOT 11 7.8009713843536 -2.489E-03 7.507E-07 1.238E+00
ETOT 12 7.8007081606664 -2.632E-04 1.186E-07 2.437E-01
ETOT 13 7.8005941542293 -1.140E-04 4.822E-08 5.486E-02
ETOT 14 7.8005804369394 -1.372E-05 1.181E-08 1.712E-02
ETOT 15 7.8005728860488 -7.551E-06 3.741E-09 4.256E-03
ETOT 16 7.8005715708990 -1.315E-06 4.830E-10 5.345E-04
ETOT 17 7.8005713405601 -2.303E-07 7.969E-11 1.723E-04
ETOT 18 7.8005713064511 -3.411E-08 5.355E-11 6.299E-05
ETOT 19 7.8005712657724 -4.068E-08 1.422E-11 1.349E-05
ETOT 20 7.8005712625976 -3.175E-09 1.318E-12 1.451E-06
ETOT 21 7.8005712623059 -2.917E-10 1.244E-13 9.221E-07
ETOT 22 7.8005712621762 -1.296E-10 7.633E-14 3.214E-07
ETOT 23 7.8005712620926 -8.367E-11 3.454E-14 8.081E-08
ETOT 24 7.8005712620489 -4.366E-11 8.309E-15 2.107E-09
At SCF step 24 vres2 = 2.11E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :laclo_DS2_1WF25
-open ddk wf file :laclo_DS2_1WF26
-open ddk wf file :laclo_DS2_1WF27
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.1889E-15; max= 8.3091E-15
0.0000 0.0000 0.1250 1 8.30905E-15 kpt; spin; max resid(k); each
band:
1.46E-15 5.48E-16 6.86E-16 5.76E-16 4.40E-16 4.64E-16 4.02E-15 5.56E-15
1.93E-15 1.26E-15 4.15E-15 3.07E-15 1.73E-15 3.95E-15 2.98E-15 2.32E-15
1.85E-15 1.70E-15 2.92E-15 2.67E-15 8.31E-15 1.62E-15 1.81E-15 2.16E-15
0.5000 0.0000 0.1250 1 4.64582E-15 kpt; spin; max resid(k); each
band:
1.00E-15 9.05E-16 6.54E-16 5.52E-16 5.53E-16 4.11E-16 2.77E-15 4.65E-15
1.55E-15 4.45E-15 2.48E-15 4.05E-15 1.65E-15 1.72E-15 3.57E-15 3.15E-15
3.78E-15 2.15E-15 2.95E-15 1.89E-15 1.31E-15 2.78E-15 1.83E-15 4.36E-15
0.0000 0.5000 0.1250 1 3.97274E-15 kpt; spin; max resid(k); each
band:
8.65E-16 8.72E-16 5.52E-16 5.71E-16 4.23E-16 4.28E-16 3.97E-15 3.96E-15
2.78E-15 3.93E-15 2.23E-15 2.80E-15 1.92E-15 2.02E-15 3.72E-15 2.41E-15
2.82E-15 2.39E-15 2.65E-15 1.24E-15 1.32E-15 3.07E-15 2.58E-15 3.58E-15
0.5000 0.5000 0.1250 1 4.46101E-15 kpt; spin; max resid(k); each
band:
1.01E-15 8.64E-16 5.52E-16 8.02E-16 4.10E-16 4.09E-16 2.49E-15 4.38E-15
3.35E-15 4.46E-15 2.28E-15 3.04E-15 1.71E-15 2.66E-15 3.01E-15 2.77E-15
3.01E-15 2.50E-15 3.24E-15 1.55E-15 1.57E-15 3.01E-15 2.22E-15 2.64E-15
0.0000 0.0000 0.3750 1 4.93947E-15 kpt; spin; max resid(k); each
band:
6.78E-16 4.69E-16 5.05E-16 4.40E-16 5.18E-16 4.45E-16 2.59E-15 3.88E-15
3.21E-15 2.63E-15 1.95E-15 2.93E-15 1.47E-15 1.82E-15 2.25E-15 2.18E-15
2.07E-15 1.67E-15 1.50E-15 4.45E-15 4.94E-15 3.57E-15 1.98E-15 3.36E-15
0.5000 0.0000 0.3750 1 3.99007E-15 kpt; spin; max resid(k); each
band:
6.13E-16 7.08E-16 6.07E-16 4.47E-16 6.01E-16 4.56E-16 2.60E-15 1.92E-15
2.21E-15 2.20E-15 2.82E-15 2.72E-15 2.16E-15 3.25E-15 2.35E-15 3.99E-15
1.52E-15 2.72E-15 2.38E-15 3.32E-15 2.86E-15 2.80E-15 2.16E-15 2.71E-15
0.0000 0.5000 0.3750 1 3.65725E-15 kpt; spin; max resid(k); each
band:
5.84E-16 6.92E-16 6.61E-16 4.88E-16 5.17E-16 5.58E-16 2.66E-15 2.36E-15
2.49E-15 1.96E-15 2.48E-15 2.66E-15 2.30E-15 3.10E-15 2.75E-15 2.86E-15
1.95E-15 2.31E-15 2.07E-15 2.88E-15 3.66E-15 2.81E-15 2.04E-15 2.33E-15
0.5000 0.5000 0.3750 1 3.82489E-15 kpt; spin; max resid(k); each
band:
6.61E-16 6.41E-16 4.99E-16 6.75E-16 4.38E-16 5.41E-16 2.68E-15 1.42E-15
2.76E-15 2.43E-15 2.52E-15 3.29E-15 2.17E-15 2.75E-15 2.28E-15 3.71E-15
1.15E-15 2.32E-15 2.29E-15 3.82E-15 2.62E-15 2.64E-15 1.89E-15 2.90E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.39200381E+03 eigvalue= 2.37366948E+02 local=
-2.51161646E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.53414045E+03 Hartree= 9.00629744E+02 xc=
-1.89740435E+02
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= 1.21576725E+03 enl1=
-1.55468126E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.04441085E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.08597747E+03 fr.nonlo= 7.81717245E+02 Ewald=
1.91721649E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.03103770E+02 frxc 2 = 1.95898833E+02
Resulting in :
2DEtotal= 0.7800571262E+01 Ha. Also 2DEtotal= 0.212264343931E+03 eV
(2DErelax= -2.0444108507E+03 Ha. 2DEnonrelax= 2.0522114220E+03 Ha)
( non-var. 2DEtotal : 7.8005686331E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 454.29812703381 -2.221E+02 6.853E-01 3.034E+05
ETOT 2 90.950007404479 -3.633E+02 1.334E-01 3.191E+04
ETOT 3 9.4502510840558 -8.150E+01 3.027E-02 6.435E+03
ETOT 4 3.4730687767439 -5.977E+00 3.717E-03 1.140E+03
ETOT 5 2.0313471049694 -1.442E+00 4.227E-04 1.801E+01
ETOT 6 2.0194237126207 -1.192E-02 1.926E-05 1.533E+00
ETOT 7 2.0187840109855 -6.397E-04 1.034E-06 2.855E-01
ETOT 8 2.0186547588557 -1.293E-04 1.044E-07 4.067E-01
ETOT 9 2.0185733005984 -8.146E-05 1.647E-08 9.483E-02
ETOT 10 2.0185482357354 -2.506E-05 8.236E-09 2.275E-03
ETOT 11 2.0185476837349 -5.520E-07 5.132E-10 7.524E-04
ETOT 12 2.0185474817986 -2.019E-07 1.772E-10 6.577E-05
ETOT 13 2.0185474635250 -1.827E-08 1.400E-11 3.351E-05
ETOT 14 2.0185474218211 -4.170E-08 2.453E-11 9.710E-06
ETOT 15 2.0185474127386 -9.083E-09 2.393E-12 3.352E-06
ETOT 16 2.0185474105316 -2.207E-09 1.034E-12 4.011E-07
ETOT 17 2.0185474103838 -1.478E-10 8.602E-14 8.658E-08
ETOT 18 2.0185474103476 -3.615E-11 1.965E-14 5.225E-09
At SCF step 18 vres2 = 5.22E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :laclo_DS2_1WF25
-open ddk wf file :laclo_DS2_1WF26
-open ddk wf file :laclo_DS2_1WF27
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.3076E-15; max= 1.9649E-14
0.0000 0.0000 0.1250 1 1.96490E-14 kpt; spin; max resid(k); each
band:
8.58E-15 1.39E-15 4.44E-15 3.47E-15 1.12E-15 1.90E-15 8.28E-15 1.96E-14
7.07E-15 5.56E-15 1.28E-14 1.04E-14 5.66E-15 8.99E-15 7.62E-15 8.08E-15
8.60E-15 6.83E-15 8.58E-15 8.08E-15 9.10E-15 7.45E-15 4.19E-15 4.44E-15
0.5000 0.0000 0.1250 1 1.38739E-14 kpt; spin; max resid(k); each
band:
6.85E-15 6.17E-15 4.13E-15 1.66E-15 4.28E-15 2.23E-15 1.17E-14 1.26E-14
8.18E-15 1.38E-14 7.85E-15 1.39E-14 8.65E-15 6.69E-15 1.13E-14 1.08E-14
9.64E-15 8.06E-15 8.71E-15 4.79E-15 5.06E-15 8.07E-15 5.77E-15 6.14E-15
0.0000 0.5000 0.1250 1 1.43599E-14 kpt; spin; max resid(k); each
band:
2.22E-15 6.94E-15 2.80E-15 1.64E-15 1.15E-15 1.92E-15 1.34E-14 1.06E-14
1.20E-14 1.13E-14 1.10E-14 8.57E-15 7.42E-15 9.31E-15 1.44E-14 8.56E-15
9.41E-15 8.45E-15 8.22E-15 4.17E-15 3.22E-15 9.53E-15 6.99E-15 6.29E-15
0.5000 0.5000 0.1250 1 1.36688E-14 kpt; spin; max resid(k); each
band:
8.29E-15 2.94E-15 2.33E-15 4.77E-15 1.18E-15 1.92E-15 1.22E-14 9.62E-15
1.30E-14 1.37E-14 7.91E-15 8.41E-15 9.76E-15 1.24E-14 1.12E-14 9.26E-15
7.53E-15 7.29E-15 1.10E-14 3.52E-15 5.64E-15 6.20E-15 5.57E-15 7.10E-15
0.0000 0.0000 0.3750 1 1.20558E-14 kpt; spin; max resid(k); each
band:
4.12E-15 1.74E-15 2.51E-15 2.62E-15 4.06E-15 1.75E-15 8.44E-15 1.21E-14
1.07E-14 9.06E-15 8.06E-15 1.21E-14 5.92E-15 7.76E-15 6.35E-15 5.15E-15
6.95E-15 5.75E-15 5.79E-15 7.59E-15 9.32E-15 8.46E-15 5.71E-15 8.25E-15
0.5000 0.0000 0.3750 1 1.35263E-14 kpt; spin; max resid(k); each
band:
4.27E-15 3.00E-15 3.67E-15 1.59E-15 4.15E-15 1.74E-15 1.06E-14 9.61E-15
8.64E-15 1.03E-14 1.11E-14 1.12E-14 8.12E-15 8.50E-15 8.03E-15 1.35E-14
5.78E-15 8.07E-15 6.26E-15 9.62E-15 8.46E-15 6.80E-15 6.39E-15 6.57E-15
0.0000 0.5000 0.3750 1 1.24101E-14 kpt; spin; max resid(k); each
band:
1.74E-15 5.00E-15 3.08E-15 1.40E-15 2.34E-15 2.45E-15 1.05E-14 9.98E-15
1.24E-14 7.49E-15 8.36E-15 9.94E-15 7.39E-15 1.08E-14 1.01E-14 9.27E-15
4.19E-15 7.41E-15 6.54E-15 8.88E-15 9.33E-15 6.69E-15 7.09E-15 7.18E-15
0.5000 0.5000 0.3750 1 1.39896E-14 kpt; spin; max resid(k); each
band:
4.48E-15 2.56E-15 2.23E-15 6.58E-15 1.46E-15 2.07E-15 1.02E-14 6.50E-15
1.05E-14 9.68E-15 9.46E-15 1.05E-14 9.25E-15 8.85E-15 7.25E-15 1.40E-14
4.78E-15 6.96E-15 8.61E-15 1.21E-14 6.66E-15 7.92E-15 6.26E-15 6.70E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.23123822E+02 eigvalue= 8.19064766E+01 local=
-8.66647279E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -8.10277678E+02 Hartree= 2.81177858E+02 xc=
-6.53842668E+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= 4.20231805E+02 enl1=
-5.38539173E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.74408436E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.70997684E+02 fr.nonlo= 2.69968146E+02 Ewald=
3.80050885E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -6.94887964E+01 frxc 2 = 6.69448613E+01
Resulting in :
2DEtotal= 0.2018547410E+01 Ha. Also 2DEtotal= 0.549274697144E+02 eV
(2DErelax= -6.7440843577E+02 Ha. 2DEnonrelax= 6.7642698318E+02 Ha)
( non-var. 2DEtotal : 2.0185573229E+00 Ha)
The perturbation idir= 1 ipert= 2 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= 1 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 4 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.
The perturbation idir= 1 ipert= 5 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 5 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 5 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 6 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 6 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 6 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 7 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 42.309981215209 -2.076E+02 1.581E-01 5.404E+04
ETOT 2 17.052591954284 -2.526E+01 9.259E-03 1.503E+03
ETOT 3 16.153584143379 -8.990E-01 5.705E-04 3.149E+03
ETOT 4 15.644550736556 -5.090E-01 6.951E-04 2.628E+03
ETOT 5 14.542983726525 -1.102E+00 3.875E-04 2.023E+02
ETOT 6 14.441956965350 -1.010E-01 2.574E-05 2.374E+01
ETOT 7 14.440012189875 -1.945E-03 2.012E-06 8.956E+00
ETOT 8 14.438860219894 -1.152E-03 2.293E-06 9.444E+00
ETOT 9 14.434233289551 -4.627E-03 1.801E-06 6.290E-02
ETOT 10 14.434270569638 3.728E-05 9.400E-08 2.889E-01
ETOT 11 14.435163268788 8.927E-04 1.713E-07 1.239E+00
ETOT 12 14.434304795884 -8.585E-04 1.516E-07 3.211E-01
ETOT 13 14.434237728359 -6.707E-05 2.066E-08 2.973E-01
ETOT 14 14.434191085338 -4.664E-05 1.021E-08 1.031E-01
ETOT 15 14.434188115362 -2.970E-06 2.645E-09 7.210E-02
ETOT 16 14.434166594041 -2.152E-05 1.356E-08 6.127E-03
ETOT 17 14.434159484992 -7.109E-06 2.134E-09 1.592E-04
ETOT 18 14.434159301982 -1.830E-07 1.542E-10 1.641E-04
ETOT 19 14.434159290180 -1.180E-08 1.839E-11 1.869E-04
ETOT 20 14.434159252120 -3.806E-08 1.215E-11 4.311E-05
ETOT 21 14.434159246201 -5.919E-09 6.212E-12 7.304E-06
ETOT 22 14.434159245483 -7.180E-10 3.293E-12 6.910E-06
ETOT 23 14.434159241055 -4.428E-09 1.505E-12 1.949E-06
ETOT 24 14.434159239901 -1.153E-09 6.563E-13 6.456E-08
ETOT 25 14.434159239889 -1.236E-11 1.698E-14 4.266E-08
ETOT 26 14.434159239868 -2.089E-11 1.347E-14 6.548E-09
At SCF step 26 vres2 = 6.55E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :laclo_DS2_1WF25
-open ddk wf file :laclo_DS2_1WF26
-open ddk wf file :laclo_DS2_1WF27
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.0546E-15; max= 1.3470E-14
0.0000 0.0000 0.1250 1 1.34702E-14 kpt; spin; max resid(k); each
band:
1.94E-15 2.81E-15 2.17E-15 2.30E-15 3.12E-15 1.52E-15 4.36E-15 4.18E-15
7.54E-15 8.18E-15 3.61E-15 9.98E-15 3.33E-15 7.39E-15 9.37E-15 8.76E-15
5.79E-15 8.92E-15 7.74E-15 1.35E-14 8.55E-15 5.60E-15 9.43E-15 7.04E-15
0.5000 0.0000 0.1250 1 1.19399E-14 kpt; spin; max resid(k); each
band:
2.69E-15 4.34E-15 3.12E-15 1.76E-15 2.02E-15 2.13E-15 6.18E-15 4.30E-15
8.67E-15 6.44E-15 8.37E-15 4.11E-15 5.40E-15 7.91E-15 9.83E-15 7.74E-15
7.45E-15 5.87E-15 1.19E-14 1.18E-14 7.21E-15 9.42E-15 6.92E-15 6.39E-15
0.0000 0.5000 0.1250 1 1.11876E-14 kpt; spin; max resid(k); each
band:
2.69E-15 1.95E-15 2.77E-15 2.75E-15 1.87E-15 2.18E-15 6.25E-15 5.34E-15
4.97E-15 5.14E-15 9.29E-15 9.30E-15 6.90E-15 6.05E-15 7.73E-15 1.12E-14
8.24E-15 7.76E-15 8.45E-15 6.10E-15 7.40E-15 6.70E-15 8.18E-15 8.07E-15
0.5000 0.5000 0.1250 1 1.22884E-14 kpt; spin; max resid(k); each
band:
3.29E-15 3.26E-15 3.24E-15 1.99E-15 2.21E-15 1.78E-15 6.96E-15 4.14E-15
7.04E-15 5.94E-15 5.37E-15 6.95E-15 8.53E-15 4.46E-15 9.46E-15 8.33E-15
8.06E-15 7.31E-15 7.40E-15 8.20E-15 8.06E-15 7.85E-15 8.68E-15 1.23E-14
0.0000 0.0000 0.3750 1 1.16503E-14 kpt; spin; max resid(k); each
band:
2.26E-15 3.14E-15 1.74E-15 1.97E-15 2.66E-15 2.77E-15 4.81E-15 4.29E-15
8.11E-15 5.52E-15 5.07E-15 5.04E-15 3.47E-15 4.98E-15 8.91E-15 1.17E-14
8.22E-15 8.97E-15 8.51E-15 8.91E-15 6.42E-15 8.48E-15 5.57E-15 5.68E-15
0.5000 0.0000 0.3750 1 9.69804E-15 kpt; spin; max resid(k); each
band:
2.80E-15 3.72E-15 2.53E-15 1.93E-15 1.89E-15 2.12E-15 7.03E-15 6.33E-15
7.89E-15 5.47E-15 4.14E-15 6.42E-15 9.70E-15 8.25E-15 6.60E-15 5.13E-15
7.19E-15 5.83E-15 8.32E-15 7.14E-15 8.31E-15 8.06E-15 7.89E-15 7.59E-15
0.0000 0.5000 0.3750 1 9.86892E-15 kpt; spin; max resid(k); each
band:
3.03E-15 1.81E-15 2.61E-15 3.69E-15 1.66E-15 2.16E-15 6.40E-15 5.72E-15
7.00E-15 6.45E-15 4.71E-15 7.38E-15 8.08E-15 8.05E-15 4.01E-15 6.90E-15
9.87E-15 8.02E-15 5.83E-15 8.91E-15 8.75E-15 8.62E-15 5.76E-15 7.84E-15
0.5000 0.5000 0.3750 1 1.01278E-14 kpt; spin; max resid(k); each
band:
2.65E-15 2.94E-15 2.61E-15 2.11E-15 2.34E-15 2.11E-15 5.93E-15 7.31E-15
7.31E-15 5.25E-15 3.53E-15 6.78E-15 6.40E-15 1.01E-14 5.94E-15 7.58E-15
7.94E-15 7.35E-15 6.82E-15 6.38E-15 9.43E-15 8.62E-15 7.71E-15 7.51E-15
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.45055920E+02 eigvalue= 2.87141403E+01 local=
1.45158757E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.72250335E+00 Hartree= 8.38864476E+00 xc=
-1.62408665E+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= -5.95249245E+01 enl1=
-4.67328642E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.35525576E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -3.80266577E+01 fr.nonlo= 2.22583081E+02 Ewald=
6.94422584E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -6.65938908E+00 frxc 2 = 2.62044341E+00
Resulting in :
2DEtotal= 0.1443415924E+02 Ha. Also 2DEtotal= 0.392773457010E+03 eV
(2DErelax= -2.3552557636E+02 Ha. 2DEnonrelax= 2.4995973560E+02 Ha)
( non-var. 2DEtotal : 1.4434162699E+01 Ha)
The perturbation idir= 2 ipert= 7 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 7 along direction 3
Found 3 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 3 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 4 by node 1
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 3 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 4 by node 1
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 3 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 4 by node 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.0729163706215 -7.895E+01 6.482E-02 1.967E+03
ETOT 2 4.0655776616898 -2.007E+00 3.228E-03 1.138E+02
ETOT 3 3.8439514829244 -2.216E-01 2.287E-04 9.666E+01
ETOT 4 3.7724446885378 -7.151E-02 2.992E-05 1.947E+01
ETOT 5 3.7514673379285 -2.098E-02 5.353E-06 1.576E-01
ETOT 6 3.7512623703218 -2.050E-04 4.264E-07 1.807E-02
ETOT 7 3.7512425464043 -1.982E-05 1.893E-08 3.288E-03
ETOT 8 3.7512360947620 -6.452E-06 2.937E-09 1.765E-03
ETOT 9 3.7512355747399 -5.200E-07 4.678E-10 5.260E-04
ETOT 10 3.7512354496018 -1.251E-07 4.256E-11 2.756E-04
ETOT 11 3.7512353820091 -6.759E-08 1.643E-11 5.810E-05
ETOT 12 3.7512353751830 -6.826E-09 3.831E-12 1.486E-05
ETOT 13 3.7512353693745 -5.809E-09 1.839E-12 2.854E-06
ETOT 14 3.7512353680820 -1.292E-09 3.492E-13 1.522E-07
ETOT 15 3.7512353680167 -6.531E-11 3.247E-14 2.061E-09
At SCF step 15 vres2 = 2.06E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :laclo_DS2_1WF25
-open ddk wf file :laclo_DS2_1WF26
-open ddk wf file :laclo_DS2_1WF27
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4115E-14; max= 3.2468E-14
0.0000 0.0000 0.1250 1 3.24678E-14 kpt; spin; max resid(k); each
band:
1.89E-14 8.71E-15 8.55E-15 8.52E-15 8.53E-15 1.14E-14 1.79E-14 3.25E-14
9.37E-15 9.37E-15 1.84E-14 1.84E-14 1.41E-14 1.41E-14 1.41E-14 1.01E-14
1.64E-14 1.64E-14 9.88E-15 9.88E-15 1.26E-14 9.88E-15 1.84E-14 1.84E-14
0.5000 0.0000 0.1250 1 2.20719E-14 kpt; spin; max resid(k); each
band:
1.47E-14 1.74E-14 1.26E-14 1.10E-14 9.12E-15 8.76E-15 1.73E-14 1.78E-14
1.64E-14 1.78E-14 1.38E-14 1.58E-14 1.51E-14 1.69E-14 2.08E-14 1.66E-14
1.31E-14 1.78E-14 1.61E-14 5.67E-15 9.12E-15 2.21E-14 1.91E-14 1.12E-14
0.0000 0.0000 0.3750 1 1.92210E-14 kpt; spin; max resid(k); each
band:
1.63E-14 9.77E-15 9.77E-15 1.12E-14 7.38E-15 6.64E-15 1.41E-14 1.51E-14
1.51E-14 1.14E-14 1.14E-14 1.92E-14 1.36E-14 1.34E-14 1.30E-14 1.30E-14
1.25E-14 9.35E-15 9.35E-15 1.43E-14 1.27E-14 1.27E-14 1.60E-14 1.60E-14
0.5000 0.0000 0.3750 1 1.89664E-14 kpt; spin; max resid(k); each
band:
1.75E-14 1.81E-14 1.49E-14 1.31E-14 1.25E-14 1.35E-14 1.59E-14 1.19E-14
1.69E-14 1.76E-14 1.87E-14 1.86E-14 1.63E-14 1.60E-14 1.24E-14 1.90E-14
9.88E-15 1.14E-14 1.59E-14 1.52E-14 1.55E-14 1.50E-14 1.10E-14 1.43E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.79020486E+01 eigvalue= 1.02040507E+01 local=
6.06184826E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 3.95687385E+00 Hartree= 1.41872312E+00 xc=
-4.61707733E-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= -2.38548380E+01 enl1=
-1.66497127E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.12701284E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.88190478E+01 fr.nonlo= 7.79287564E+01 Ewald=
2.79425895E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.14096902E+00 frxc 2 = 1.10034575E-01
Resulting in :
2DEtotal= 0.3751235368E+01 Ha. Also 2DEtotal= 0.102076307949E+03 eV
(2DErelax= -8.1270128354E+01 Ha. 2DEnonrelax= 8.5021363722E+01 Ha)
( non-var. 2DEtotal : 3.7512370637E+00 Ha)
The perturbation idir= 1 ipert= 8 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 8 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 8 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 : 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 laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
-loper3 : read the ddk wavefunctions from file: laclo_DS2_1WF25
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -56.722766644583 -5.672E+01 8.336E-02 1.786E+04
ETOT 2 -71.841114159788 -1.512E+01 1.128E-02 1.683E+03
ETOT 3 -75.532333791089 -3.691E+00 6.757E-04 6.515E+02
ETOT 4 -75.672063122126 -1.397E-01 3.478E-04 6.697E+02
ETOT 5 -76.033221961741 -3.612E-01 1.128E-04 7.450E+01
ETOT 6 -76.058360496422 -2.514E-02 1.095E-05 1.491E+01
ETOT 7 -76.062579371494 -4.219E-03 3.743E-06 2.438E+00
ETOT 8 -76.063118320265 -5.389E-04 5.098E-07 1.338E+00
ETOT 9 -76.063625804515 -5.075E-04 2.666E-07 5.996E-02
ETOT 10 -76.063674628034 -4.882E-05 1.982E-08 2.557E-03
ETOT 11 -76.063676103575 -1.476E-06 1.765E-09 3.308E-04
ETOT 12 -76.063676382846 -2.793E-07 1.435E-10 4.511E-04
ETOT 13 -76.063676468347 -8.550E-08 4.531E-11 2.038E-04
ETOT 14 -76.063676533879 -6.553E-08 3.910E-11 9.116E-06
ETOT 15 -76.063676541058 -7.178E-09 2.691E-12 1.294E-06
ETOT 16 -76.063676541440 -3.821E-10 4.430E-13 2.131E-07
ETOT 17 -76.063676541531 -9.138E-11 1.125E-13 1.039E-07
ETOT 18 -76.063676541592 -6.074E-11 2.366E-14 4.812E-08
ETOT 19 -76.063676541619 -2.743E-11 1.410E-14 1.005E-08
ETOT 20 -76.063676541624 -4.889E-12 3.146E-15 1.660E-09
At SCF step 20 vres2 = 1.66E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :laclo_DS2_1WF25
-open ddk wf file :laclo_DS2_1WF26
-open ddk wf file :laclo_DS2_1WF27
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.2272E-15; max= 3.1464E-15
0.0000 0.0000 0.1250 1 2.60716E-15 kpt; spin; max resid(k); each
band:
6.16E-16 7.07E-16 3.11E-16 3.03E-16 4.13E-16 6.94E-16 1.42E-15 1.33E-15
1.17E-15 1.33E-15 1.24E-15 1.35E-15 1.81E-15 1.67E-15 1.71E-15 1.28E-15
1.22E-15 2.23E-15 1.08E-15 2.33E-15 1.75E-15 2.61E-15 1.45E-15 9.87E-16
0.5000 0.0000 0.1250 1 3.14643E-15 kpt; spin; max resid(k); each
band:
5.16E-16 5.47E-16 6.23E-16 5.43E-16 4.71E-16 4.96E-16 1.13E-15 1.63E-15
1.62E-15 1.11E-15 1.11E-15 1.46E-15 1.75E-15 1.88E-15 1.19E-15 1.24E-15
1.64E-15 7.35E-16 1.94E-15 3.15E-15 2.18E-15 9.23E-16 8.34E-16 2.30E-15
0.0000 0.5000 0.1250 1 2.30012E-15 kpt; spin; max resid(k); each
band:
4.82E-16 5.26E-16 4.88E-16 7.19E-16 4.53E-16 3.37E-16 1.31E-15 1.46E-15
1.48E-15 1.20E-15 1.08E-15 2.14E-15 1.70E-15 6.89E-16 1.62E-15 2.30E-15
1.15E-15 1.32E-15 1.20E-15 1.92E-15 2.21E-15 1.39E-15 1.41E-15 1.47E-15
0.5000 0.5000 0.1250 1 1.80008E-15 kpt; spin; max resid(k); each
band:
4.18E-16 5.11E-16 4.76E-16 4.62E-16 7.81E-16 4.86E-16 1.35E-15 1.54E-15
1.30E-15 1.31E-15 1.80E-15 9.82E-16 1.47E-15 1.58E-15 1.61E-15 1.69E-15
1.56E-15 1.75E-15 1.73E-15 8.31E-16 1.35E-15 1.28E-15 1.29E-15 1.53E-15
0.0000 0.0000 0.3750 1 1.88018E-15 kpt; spin; max resid(k); each
band:
6.53E-16 4.93E-16 4.18E-16 7.04E-16 3.61E-16 4.56E-16 1.66E-15 1.30E-15
1.58E-15 1.54E-15 1.69E-15 1.50E-15 1.38E-15 1.52E-15 1.25E-15 1.12E-15
1.39E-15 1.88E-15 1.63E-15 1.69E-15 9.75E-16 1.17E-15 1.07E-15 9.63E-16
0.5000 0.0000 0.3750 1 2.08332E-15 kpt; spin; max resid(k); each
band:
4.52E-16 5.58E-16 6.80E-16 6.05E-16 4.96E-16 5.36E-16 1.93E-15 2.08E-15
1.42E-15 1.19E-15 1.21E-15 1.33E-15 1.46E-15 1.67E-15 1.32E-15 1.68E-15
1.06E-15 1.92E-15 1.12E-15 1.15E-15 9.37E-16 1.76E-15 1.09E-15 1.48E-15
0.0000 0.5000 0.3750 1 2.66298E-15 kpt; spin; max resid(k); each
band:
5.63E-16 4.53E-16 3.85E-16 4.86E-16 5.56E-16 3.39E-16 2.17E-15 1.78E-15
1.65E-15 1.43E-15 1.20E-15 1.35E-15 8.88E-16 9.36E-16 1.75E-15 1.13E-15
1.19E-15 2.43E-15 9.14E-16 9.17E-16 1.51E-15 8.46E-16 2.66E-15 1.38E-15
0.5000 0.5000 0.3750 1 2.22955E-15 kpt; spin; max resid(k); each
band:
4.69E-16 4.46E-16 5.26E-16 3.46E-16 5.93E-16 3.68E-16 1.65E-15 1.55E-15
1.44E-15 1.54E-15 1.58E-15 1.21E-15 1.16E-15 1.43E-15 1.30E-15 9.90E-16
1.63E-15 8.70E-16 1.36E-15 9.47E-16 1.56E-15 2.23E-15 1.52E-15 1.25E-15
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.31894452E+02 eigvalue= 4.50164666E+01 local=
-8.42394490E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -1.52127358E+02 Hartree= 1.45417880E+01 xc=
-6.37706601E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -1.24772510E+02 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -7.60636765E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.7606367654E+02 Ha. Also 2DEtotal= -0.206979794886E+04 eV
( non-var. 2DEtotal : -7.6063678816E+01 Ha)
The perturbation idir= 2 ipert= 10 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 : homogeneous electric field along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file laclo_DS1_WFK
-P-0000 - newkpt: read input wf with ikpt,npw= 1 2683, make ikpt,npw=
1 2683
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
2 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
3 2694
-P-0000 - newkpt: read input wf with ikpt,npw= 2 2694, make ikpt,npw=
4 2694
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 24 bands with npw= 2683 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 2694 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 2646 for ikpt= 5 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 6 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 7 by node 1
P newkpt: treating 24 bands with npw= 2680 for ikpt= 8 by node 1
-loper3 : read the ddk wavefunctions from file: laclo_DS2_1WF27
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -156.92491252560 -1.569E+02 1.642E-01 1.580E+04
ETOT 2 -180.57909870082 -2.365E+01 9.940E-03 1.001E+03
ETOT 3 -182.95349389376 -2.374E+00 7.270E-04 7.224E+02
ETOT 4 -183.63918894043 -6.857E-01 4.379E-04 9.806E+01
ETOT 5 -183.77009046387 -1.309E-01 8.284E-05 1.022E+00
ETOT 6 -183.77315068848 -3.060E-03 8.928E-06 1.838E-01
ETOT 7 -183.77368649619 -5.358E-04 2.911E-07 4.330E-02
ETOT 8 -183.77373541293 -4.892E-05 5.037E-08 3.551E-03
ETOT 9 -183.77373767249 -2.260E-06 2.558E-09 4.947E-04
ETOT 10 -183.77373781626 -1.438E-07 1.461E-10 2.398E-04
ETOT 11 -183.77373802958 -2.133E-07 7.279E-11 2.479E-05
ETOT 12 -183.77373805477 -2.519E-08 5.283E-12 3.562E-06
ETOT 13 -183.77373805733 -2.561E-09 1.512E-12 4.618E-07
ETOT 14 -183.77373805771 -3.781E-10 3.003E-13 7.624E-09
At SCF step 14 vres2 = 7.62E-09 < tolvrs= 1.00E-08 =>converged.
-open ddk wf file :laclo_DS2_1WF25
-open ddk wf file :laclo_DS2_1WF26
-open ddk wf file :laclo_DS2_1WF27
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3512E-13; max= 3.0030E-13
0.0000 0.0000 0.1250 1 2.38426E-13 kpt; spin; max resid(k); each
band:
8.84E-14 7.76E-14 7.61E-14 5.24E-14 5.44E-14 7.57E-14 6.41E-14 1.94E-13
2.14E-13 2.14E-13 2.38E-13 2.38E-13 6.24E-14 1.87E-13 1.87E-13 1.57E-13
1.43E-13 1.43E-13 1.17E-13 1.17E-13 1.73E-13 5.61E-14 5.77E-14 5.77E-14
0.5000 0.0000 0.1250 1 2.62844E-13 kpt; spin; max resid(k); each
band:
7.04E-14 7.06E-14 6.79E-14 8.55E-14 6.61E-14 6.83E-14 2.48E-13 1.80E-13
2.63E-13 1.89E-13 2.33E-13 2.00E-13 1.43E-13 1.87E-13 2.06E-13 1.85E-13
1.80E-13 1.23E-13 1.18E-13 8.95E-14 8.40E-14 1.15E-13 8.12E-14 1.05E-13
0.0000 0.5000 0.1250 1 2.62851E-13 kpt; spin; max resid(k); each
band:
7.04E-14 7.06E-14 6.79E-14 8.55E-14 6.61E-14 6.83E-14 2.48E-13 1.80E-13
2.63E-13 1.89E-13 2.33E-13 2.00E-13 1.43E-13 1.87E-13 2.06E-13 1.85E-13
1.80E-13 1.23E-13 1.18E-13 8.95E-14 8.40E-14 1.15E-13 8.12E-14 1.05E-13
0.5000 0.5000 0.1250 1 2.62836E-13 kpt; spin; max resid(k); each
band:
7.04E-14 7.06E-14 6.79E-14 8.55E-14 6.61E-14 6.83E-14 2.48E-13 1.80E-13
2.63E-13 1.89E-13 2.33E-13 2.00E-13 1.43E-13 1.87E-13 2.06E-13 1.85E-13
1.80E-13 1.23E-13 1.18E-13 8.95E-14 8.40E-14 1.15E-13 8.12E-14 1.05E-13
0.0000 0.0000 0.3750 1 2.08993E-13 kpt; spin; max resid(k); each
band:
4.85E-14 6.86E-14 6.99E-14 5.35E-14 6.01E-14 6.28E-14 1.22E-13 2.09E-13
2.09E-13 1.48E-13 1.48E-13 1.40E-13 7.68E-14 8.87E-14 2.04E-13 2.04E-13
8.84E-14 1.51E-13 1.51E-13 1.04E-13 1.65E-13 1.65E-13 9.09E-14 9.09E-14
0.5000 0.0000 0.3750 1 3.00291E-13 kpt; spin; max resid(k); each
band:
6.68E-14 7.14E-14 7.30E-14 9.03E-14 6.33E-14 7.23E-14 3.00E-13 2.15E-13
2.41E-13 1.61E-13 1.03E-13 1.95E-13 1.72E-13 2.32E-13 1.12E-13 1.45E-13
1.21E-13 1.24E-13 1.17E-13 1.75E-13 1.65E-13 1.09E-13 8.23E-14 9.32E-14
0.0000 0.5000 0.3750 1 3.00300E-13 kpt; spin; max resid(k); each
band:
6.68E-14 7.14E-14 7.30E-14 9.04E-14 6.33E-14 7.23E-14 3.00E-13 2.15E-13
2.41E-13 1.61E-13 1.03E-13 1.95E-13 1.72E-13 2.32E-13 1.12E-13 1.45E-13
1.21E-13 1.24E-13 1.17E-13 1.75E-13 1.65E-13 1.09E-13 8.23E-14 9.32E-14
0.5000 0.5000 0.3750 1 3.00290E-13 kpt; spin; max resid(k); each
band:
6.68E-14 7.14E-14 7.30E-14 9.03E-14 6.34E-14 7.23E-14 3.00E-13 2.15E-13
2.41E-13 1.61E-13 1.03E-13 1.95E-13 1.72E-13 2.32E-13 1.12E-13 1.45E-13
1.21E-13 1.24E-13 1.17E-13 1.75E-13 1.65E-13 1.09E-13 8.23E-14 9.32E-14
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.00287369E+02 eigvalue= 1.13977421E+02 local=
-2.03447597E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -3.67547478E+02 Hartree= 3.19526495E+01 xc=
-1.47953230E+01
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -3.44200779E+02 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.83773738E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1837737381E+03 Ha. Also 2DEtotal= -0.500073784729E+04 eV
( non-var. 2DEtotal : -1.8377373903E+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 5.5058425209 0.0000000000
1 1 2 1 -3.0694544906 0.0000000000
1 1 3 1 0.0000049670 0.0000000000
1 1 1 2 -0.9415391197 0.0000000000
1 1 2 2 1.0253194538 0.0000000000
1 1 3 2 -0.0000000027 0.0000000000
1 1 1 3 -0.4663222963 0.0000000000
1 1 2 3 -0.3971920518 0.0000000000
1 1 3 3 0.0000000603 0.0000000000
1 1 1 4 0.1663973530 0.0000000000
1 1 2 4 -0.0837805670 0.0000000000
1 1 3 4 -0.0000000165 0.0000000000
1 1 1 5 -0.0531668736 0.0000000000
1 1 2 5 0.4503587040 0.0000000000
1 1 3 5 0.0000000105 0.0000000000
1 1 1 6 -0.5512651396 0.0000000000
1 1 2 6 -0.3072361976 0.0000000000
1 1 3 6 -0.0000000152 0.0000000000
1 1 1 7 -2.3817597456 0.0000000000
1 1 2 7 3.2567713465 0.0000000000
1 1 3 7 -0.0000000407 0.0000000000
1 1 1 8 -1.2781863986 0.0000000000
1 1 2 8 -0.8747872923 0.0000000000
1 1 3 8 0.0000000054 0.0000000000
1 1 1 10 -48.4591988853 0.0000000000
1 1 2 10 -0.0915622174 0.0000000000
1 1 3 10 -0.0000000060 0.0000000000
2 1 1 1 -3.0694568469 0.0000000000
2 1 2 1 7.8005686331 0.0000000000
2 1 3 1 0.0000007512 0.0000000000
2 1 1 2 1.2926891762 0.0000000000
2 1 2 2 -1.2100798549 0.0000000000
2 1 3 2 0.0000000317 0.0000000000
2 1 1 3 -0.6015419758 0.0000000000
2 1 2 3 -0.0531755121 0.0000000000
2 1 3 3 0.0000000591 0.0000000000
2 1 1 4 -0.3511575916 0.0000000000
2 1 2 4 -0.9415314321 0.0000000000
2 1 3 4 0.0000000142 0.0000000000
2 1 1 5 0.6547172350 0.0000000000
2 1 2 5 -1.5182291810 0.0000000000
2 1 3 5 0.0000000354 0.0000000000
2 1 1 6 -0.3072413888 0.0000000000
2 1 2 6 0.5733173793 0.0000000000
2 1 3 6 0.0000000300 0.0000000000
2 1 1 7 2.4467715291 0.0000000000
2 1 2 7 -4.0666843670 0.0000000000
2 1 3 7 0.0000000399 0.0000000000
2 1 1 8 -0.0647742516 0.0000000000
2 1 2 8 -0.5841628324 0.0000000000
2 1 3 8 0.0000000068 0.0000000000
2 1 1 10 -2.9533084936 0.0000000000
2 1 2 10 -54.0287583727 0.0000000000
2 1 3 10 0.0000000078 0.0000000000
3 1 1 1 0.0000051756 0.0000000000
3 1 2 1 0.0000002209 0.0000000000
3 1 3 1 2.0185573229 0.0000000000
3 1 1 2 0.0000000743 0.0000000000
3 1 2 2 -0.0000000526 0.0000000000
3 1 3 2 -0.0005582928 0.0000000000
3 1 1 3 0.0000000529 0.0000000000
3 1 2 3 0.0000000621 0.0000000000
3 1 3 3 -0.2027430253 0.0000000000
3 1 1 4 0.0000000054 0.0000000000
3 1 2 4 -0.0000000677 0.0000000000
3 1 3 4 -0.0005582471 0.0000000000
3 1 1 5 0.0000000149 0.0000000000
3 1 2 5 -0.0000001055 0.0000000000
3 1 3 5 -0.2027415416 0.0000000000
3 1 1 6 -0.0000000956 0.0000000000
3 1 2 6 0.0000000004 0.0000000000
3 1 3 6 -0.3584322592 0.0000000000
3 1 1 7 0.0000001243 0.0000000000
3 1 2 7 -0.0000003926 0.0000000000
3 1 3 7 -1.2837926371 0.0000000000
3 1 1 8 -0.0000000236 0.0000000000
3 1 2 8 -0.0000000553 0.0000000000
3 1 3 8 0.0302607521 0.0000000000
3 1 1 10 0.0000001132 0.0000000000
3 1 2 10 -0.0000000128 0.0000000000
3 1 3 10 -52.3919196933 0.0000000000
1 2 1 1 -0.9415391197 0.0000000000
1 2 2 1 1.2926891762 0.0000000000
1 2 3 1 0.0000000743 0.0000000000
1 2 1 2 7.8005686331 0.0000000000
1 2 2 2 -4.7311117862 0.0000000000
1 2 3 2 0.0000007512 0.0000000000
1 2 1 3 -1.5182291810 0.0000000000
1 2 2 3 0.8635119460 0.0000000000
1 2 3 3 0.0000000354 0.0000000000
1 2 1 4 -1.2100722377 0.0000000000
1 2 2 4 -0.0826167860 0.0000000000
1 2 3 4 0.0000000623 0.0000000000
1 2 1 5 0.5733173793 0.0000000000
1 2 2 5 -0.2660811817 0.0000000000
1 2 3 5 -0.0000000004 0.0000000000
1 2 1 6 -0.0531668736 0.0000000000
1 2 2 6 0.6547172350 0.0000000000
1 2 3 6 -0.0000000149 0.0000000000
1 2 1 7 -4.0666979350 0.0000000000
1 2 2 7 1.6199280392 0.0000000000
1 2 3 7 0.0000000399 0.0000000000
1 2 1 8 -0.5841703944 0.0000000000
1 2 2 8 0.6489370840 0.0000000000
1 2 3 8 0.0000000004 0.0000000000
1 2 1 10 -51.0754585226 0.0000000000
1 2 2 10 2.9533084936 0.0000000000
1 2 3 10 0.0000000186 0.0000000000
2 2 1 1 1.0253194538 0.0000000000
2 2 2 1 -1.2100798549 0.0000000000
2 2 3 1 -0.0000000526 0.0000000000
2 2 1 2 -4.7311141424 0.0000000000
2 2 2 2 7.1674998165 0.0000000000
2 2 3 2 -0.0000057182 0.0000000000
2 2 1 3 1.0678704771 0.0000000000
2 2 2 3 -0.4663201157 0.0000000000
2 2 3 3 -0.0000000458 0.0000000000
2 2 1 4 0.1847602387 0.0000000000
2 2 2 4 0.1663973530 0.0000000000
2 2 3 4 0.0000000054 0.0000000000
2 2 1 5 -0.2660759906 0.0000000000
2 2 2 5 -0.5924253467 0.0000000000
2 2 3 5 -0.0000000951 0.0000000000
2 2 1 6 0.4503587040 0.0000000000
2 2 2 6 -1.5182291810 0.0000000000
2 2 3 6 0.0000001055 0.0000000000
2 2 1 7 0.8099061387 0.0000000000
2 2 2 7 -0.7448961060 0.0000000000
2 2 3 7 0.0000000008 0.0000000000
2 2 1 8 1.4589677324 0.0000000000
2 2 2 8 -2.8019107749 0.0000000000
2 2 3 8 -0.0000000058 0.0000000000
2 2 1 10 2.7078226784 0.0000000000
2 2 2 10 -51.4125073789 0.0000000000
2 2 3 10 0.0000000007 0.0000000000
3 2 1 1 -0.0000000027 0.0000000000
3 2 2 1 0.0000000317 0.0000000000
3 2 3 1 -0.0005582928 0.0000000000
3 2 1 2 0.0000002209 0.0000000000
3 2 2 2 -0.0000053964 0.0000000000
3 2 3 2 2.0185573229 0.0000000000
3 2 1 3 -0.0000001055 0.0000000000
3 2 2 3 0.0000000905 0.0000000000
3 2 3 3 -0.2027415416 0.0000000000
3 2 1 4 0.0000000023 0.0000000000
3 2 2 4 -0.0000000165 0.0000000000
3 2 3 4 -0.0005582471 0.0000000000
3 2 1 5 -0.0000000300 0.0000000000
3 2 2 5 0.0000000148 0.0000000000
3 2 3 5 -0.3584322592 0.0000000000
3 2 1 6 -0.0000000105 0.0000000000
3 2 2 6 -0.0000000354 0.0000000000
3 2 3 6 -0.2027415416 0.0000000000
3 2 1 7 -0.0000002021 0.0000000000
3 2 2 7 0.0000000777 0.0000000000
3 2 3 7 -1.2837926371 0.0000000000
3 2 1 8 -0.0000000683 0.0000000000
3 2 2 8 0.0000000790 0.0000000000
3 2 3 8 0.0302704893 0.0000000000
3 2 1 10 -0.0000001293 0.0000000000
3 2 2 10 0.0000001133 0.0000000000
3 2 3 10 -52.3919196996 0.0000000000
1 3 1 1 -0.4663222963 0.0000000000
1 3 2 1 -0.6015419758 0.0000000000
1 3 3 1 0.0000000529 0.0000000000
1 3 1 2 -1.5182291810 0.0000000000
1 3 2 2 1.0678704771 0.0000000000
1 3 3 2 -0.0000001055 0.0000000000
1 3 1 3 7.1674998164 0.0000000000
1 3 2 3 -2.4363856740 0.0000000000
1 3 3 3 -0.0000075897 0.0000000000
1 3 1 4 -0.5924253467 0.0000000000
1 3 2 4 0.8585013372 0.0000000000
1 3 3 4 0.0000000951 0.0000000000
1 3 1 5 -1.2100798549 0.0000000000
1 3 2 5 0.1847604011 0.0000000000
1 3 3 5 0.0000000526 0.0000000000
1 3 1 6 0.1663973530 0.0000000000
1 3 2 6 -0.3511575916 0.0000000000
1 3 3 6 -0.0000000054 0.0000000000
1 3 1 7 -2.8019380889 0.0000000000
1 3 2 7 1.3429430425 0.0000000000
1 3 3 7 -0.0000000193 0.0000000000
1 3 1 8 -0.7448961060 0.0000000000
1 3 2 8 -0.0650100327 0.0000000000
1 3 3 8 0.0000000065 0.0000000000
1 3 1 10 -54.1203300273 0.0000000000
1 3 2 10 -2.7078226784 0.0000000000
1 3 3 10 -0.0000000191 0.0000000000
2 3 1 1 -0.3971920518 0.0000000000
2 3 2 1 -0.0531755121 0.0000000000
2 3 3 1 0.0000000621 0.0000000000
2 3 1 2 0.8635119460 0.0000000000
2 3 2 2 -0.4663201157 0.0000000000
2 3 3 2 0.0000000905 0.0000000000
2 3 1 3 -2.4363880303 0.0000000000
2 3 2 3 5.5058425209 0.0000000000
2 3 3 3 0.0000020604 0.0000000000
2 3 1 4 0.8585065284 0.0000000000
2 3 2 4 -0.5512651396 0.0000000000
2 3 3 4 -0.0000000956 0.0000000000
2 3 1 5 -0.0826093213 0.0000000000
2 3 2 5 0.1663896553 0.0000000000
2 3 3 5 0.0000000217 0.0000000000
2 3 1 6 -0.0837805670 0.0000000000
2 3 2 6 -0.9415314321 0.0000000000
2 3 3 6 0.0000000677 0.0000000000
2 3 1 7 2.1529875732 0.0000000000
2 3 2 7 -1.2781763529 0.0000000000
2 3 3 7 0.0000000056 0.0000000000
2 3 1 8 -0.8750319332 0.0000000000
2 3 2 8 -2.3817598631 0.0000000000
2 3 3 8 0.0000000043 0.0000000000
2 3 1 10 0.0915628587 0.0000000000
2 3 2 10 -48.3676358442 0.0000000000
2 3 3 10 -0.0000000127 0.0000000000
3 3 1 1 0.0000000603 0.0000000000
3 3 2 1 0.0000000591 0.0000000000
3 3 3 1 -0.2027430253 0.0000000000
3 3 1 2 0.0000000354 0.0000000000
3 3 2 2 -0.0000000458 0.0000000000
3 3 3 2 -0.2027415416 0.0000000000
3 3 1 3 -0.0000079115 0.0000000000
3 3 2 3 0.0000018518 0.0000000000
3 3 3 3 2.0185573229 0.0000000000
3 3 1 4 -0.0000000148 0.0000000000
3 3 2 4 -0.0000000152 0.0000000000
3 3 3 4 -0.3584322592 0.0000000000
3 3 1 5 -0.0000000317 0.0000000000
3 3 2 5 0.0000000291 0.0000000000
3 3 3 5 -0.0005582928 0.0000000000
3 3 1 6 0.0000000165 0.0000000000
3 3 2 6 -0.0000000142 0.0000000000
3 3 3 6 -0.0005582471 0.0000000000
3 3 1 7 -0.0000000834 0.0000000000
3 3 2 7 -0.0000000024 0.0000000000
3 3 3 7 0.0302704893 0.0000000000
3 3 1 8 -0.0000001360 0.0000000000
3 3 2 8 -0.0000001658 0.0000000000
3 3 3 8 -1.2837926371 0.0000000000
3 3 1 10 0.0000000125 0.0000000000
3 3 2 10 -0.0000001293 0.0000000000
3 3 3 10 -52.3919196868 0.0000000000
1 4 1 1 0.1663973530 0.0000000000
1 4 2 1 -0.3511575916 0.0000000000
1 4 3 1 0.0000000054 0.0000000000
1 4 1 2 -1.2100722377 0.0000000000
1 4 2 2 0.1847602387 0.0000000000
1 4 3 2 0.0000000023 0.0000000000
1 4 1 3 -0.5924253467 0.0000000000
1 4 2 3 0.8585065284 0.0000000000
1 4 3 3 -0.0000000148 0.0000000000
1 4 1 4 7.1674998164 0.0000000000
1 4 2 4 -2.4363856740 0.0000000000
1 4 3 4 -0.0000057182 0.0000000000
1 4 1 5 -1.5182291810 0.0000000000
1 4 2 5 1.0678704771 0.0000000000
1 4 3 5 0.0000001055 0.0000000000
1 4 1 6 -0.4663201157 0.0000000000
1 4 2 6 -0.6015503614 0.0000000000
1 4 3 6 -0.0000000458 0.0000000000
1 4 1 7 -0.7448961060 0.0000000000
1 4 2 7 -0.0650117835 0.0000000000
1 4 3 7 0.0000000008 0.0000000000
1 4 1 8 -2.8019107749 0.0000000000
1 4 2 8 1.3429606502 0.0000000000
1 4 3 8 -0.0000000058 0.0000000000
1 4 1 10 -54.1203300273 0.0000000000
1 4 2 10 -2.7078226784 0.0000000000
1 4 3 10 -0.0000000189 0.0000000000
2 4 1 1 -0.0837805670 0.0000000000
2 4 2 1 -0.9415314321 0.0000000000
2 4 3 1 -0.0000000677 0.0000000000
2 4 1 2 -0.0826167860 0.0000000000
2 4 2 2 0.1663973530 0.0000000000
2 4 3 2 -0.0000000165 0.0000000000
2 4 1 3 0.8585013372 0.0000000000
2 4 2 3 -0.5512651396 0.0000000000
2 4 3 3 -0.0000000152 0.0000000000
2 4 1 4 -2.4363880303 0.0000000000
2 4 2 4 5.5058425209 0.0000000000
2 4 3 4 0.0000049670 0.0000000000
2 4 1 5 0.8635119460 0.0000000000
2 4 2 5 -0.4663201157 0.0000000000
2 4 3 5 -0.0000000905 0.0000000000
2 4 1 6 -0.3971918303 0.0000000000
2 4 2 6 -0.0531668736 0.0000000000
2 4 3 6 0.0000000105 0.0000000000
2 4 1 7 -0.8750319332 0.0000000000
2 4 2 7 -2.3817597456 0.0000000000
2 4 3 7 -0.0000000407 0.0000000000
2 4 1 8 2.1529736909 0.0000000000
2 4 2 8 -1.2781863986 0.0000000000
2 4 3 8 0.0000000055 0.0000000000
2 4 1 10 0.0915628587 0.0000000000
2 4 2 10 -48.3676358442 0.0000000000
2 4 3 10 -0.0000000131 0.0000000000
3 4 1 1 -0.0000000165 0.0000000000
3 4 2 1 0.0000000142 0.0000000000
3 4 3 1 -0.0005582471 0.0000000000
3 4 1 2 0.0000000623 0.0000000000
3 4 2 2 0.0000000054 0.0000000000
3 4 3 2 -0.0005582471 0.0000000000
3 4 1 3 0.0000000951 0.0000000000
3 4 2 3 -0.0000000956 0.0000000000
3 4 3 3 -0.3584322592 0.0000000000
3 4 1 4 -0.0000053964 0.0000000000
3 4 2 4 0.0000051756 0.0000000000
3 4 3 4 2.0185573229 0.0000000000
3 4 1 5 -0.0000000354 0.0000000000
3 4 2 5 0.0000000458 0.0000000000
3 4 3 5 -0.2027415416 0.0000000000
3 4 1 6 0.0000000905 0.0000000000
3 4 2 6 0.0000000149 0.0000000000
3 4 3 6 -0.2027415416 0.0000000000
3 4 1 7 0.0000000777 0.0000000000
3 4 2 7 0.0000001243 0.0000000000
3 4 3 7 -1.2837926371 0.0000000000
3 4 1 8 0.0000000790 0.0000000000
3 4 2 8 -0.0000000236 0.0000000000
3 4 3 8 0.0302704893 0.0000000000
3 4 1 10 0.0000000126 0.0000000000
3 4 2 10 -0.0000001293 0.0000000000
3 4 3 10 -52.3919196841 0.0000000000
1 5 1 1 -0.0531668736 0.0000000000
1 5 2 1 0.6547172350 0.0000000000
1 5 3 1 0.0000000149 0.0000000000
1 5 1 2 0.5733173793 0.0000000000
1 5 2 2 -0.2660759906 0.0000000000
1 5 3 2 -0.0000000300 0.0000000000
1 5 1 3 -1.2100798549 0.0000000000
1 5 2 3 -0.0826093213 0.0000000000
1 5 3 3 -0.0000000317 0.0000000000
1 5 1 4 -1.5182291810 0.0000000000
1 5 2 4 0.8635119460 0.0000000000
1 5 3 4 -0.0000000354 0.0000000000
1 5 1 5 7.8005686331 0.0000000000
1 5 2 5 -4.7311117862 0.0000000000
1 5 3 5 0.0000055293 0.0000000000
1 5 1 6 -0.9415314321 0.0000000000
1 5 2 6 1.2926890237 0.0000000000
1 5 3 6 -0.0000000142 0.0000000000
1 5 1 7 -0.5841703944 0.0000000000
1 5 2 7 0.6489370840 0.0000000000
1 5 3 7 0.0000000136 0.0000000000
1 5 1 8 -4.0666843670 0.0000000000
1 5 2 8 1.6199128379 0.0000000000
1 5 3 8 -0.0000000108 0.0000000000
1 5 1 10 -51.0754585226 0.0000000000
1 5 2 10 2.9533084936 0.0000000000
1 5 3 10 0.0000000188 0.0000000000
2 5 1 1 0.4503587040 0.0000000000
2 5 2 1 -1.5182291810 0.0000000000
2 5 3 1 -0.0000001055 0.0000000000
2 5 1 2 -0.2660811817 0.0000000000
2 5 2 2 -0.5924253467 0.0000000000
2 5 3 2 0.0000000148 0.0000000000
2 5 1 3 0.1847604011 0.0000000000
2 5 2 3 0.1663896553 0.0000000000
2 5 3 3 0.0000000291 0.0000000000
2 5 1 4 1.0678704771 0.0000000000
2 5 2 4 -0.4663201157 0.0000000000
2 5 3 4 0.0000000458 0.0000000000
2 5 1 5 -4.7311141424 0.0000000000
2 5 2 5 7.1674998165 0.0000000000
2 5 3 5 -0.0000075897 0.0000000000
2 5 1 6 1.0253119990 0.0000000000
2 5 2 6 -1.2100722377 0.0000000000
2 5 3 6 -0.0000000023 0.0000000000
2 5 1 7 1.4589677324 0.0000000000
2 5 2 7 -2.8019107749 0.0000000000
2 5 3 7 -0.0000000193 0.0000000000
2 5 1 8 0.8099130205 0.0000000000
2 5 2 8 -0.7449012370 0.0000000000
2 5 3 8 0.0000000065 0.0000000000
2 5 1 10 2.7078226784 0.0000000000
2 5 2 10 -51.4125073789 0.0000000000
2 5 3 10 0.0000000003 0.0000000000
3 5 1 1 0.0000000105 0.0000000000
3 5 2 1 0.0000000354 0.0000000000
3 5 3 1 -0.2027415416 0.0000000000
3 5 1 2 -0.0000000004 0.0000000000
3 5 2 2 -0.0000000951 0.0000000000
3 5 3 2 -0.3584322592 0.0000000000
3 5 1 3 0.0000000526 0.0000000000
3 5 2 3 0.0000000217 0.0000000000
3 5 3 3 -0.0005582928 0.0000000000
3 5 1 4 0.0000001055 0.0000000000
3 5 2 4 -0.0000000905 0.0000000000
3 5 3 4 -0.2027415416 0.0000000000
3 5 1 5 0.0000060597 0.0000000000
3 5 2 5 -0.0000079115 0.0000000000
3 5 3 5 2.0185573229 0.0000000000
3 5 1 6 0.0000000677 0.0000000000
3 5 2 6 -0.0000000623 0.0000000000
3 5 3 6 -0.0005582471 0.0000000000
3 5 1 7 0.0000000484 0.0000000000
3 5 2 7 -0.0000000461 0.0000000000
3 5 3 7 0.0302704893 0.0000000000
3 5 1 8 0.0000004924 0.0000000000
3 5 2 8 -0.0000003266 0.0000000000
3 5 3 8 -1.2837926371 0.0000000000
3 5 1 10 -0.0000001293 0.0000000000
3 5 2 10 0.0000001132 0.0000000000
3 5 3 10 -52.3919196986 0.0000000000
1 6 1 1 -0.5512651396 0.0000000000
1 6 2 1 -0.3072413888 0.0000000000
1 6 3 1 -0.0000000956 0.0000000000
1 6 1 2 -0.0531668736 0.0000000000
1 6 2 2 0.4503587040 0.0000000000
1 6 3 2 -0.0000000105 0.0000000000
1 6 1 3 0.1663973530 0.0000000000
1 6 2 3 -0.0837805670 0.0000000000
1 6 3 3 0.0000000165 0.0000000000
1 6 1 4 -0.4663201157 0.0000000000
1 6 2 4 -0.3971918303 0.0000000000
1 6 3 4 0.0000000905 0.0000000000
1 6 1 5 -0.9415314321 0.0000000000
1 6 2 5 1.0253119990 0.0000000000
1 6 3 5 0.0000000677 0.0000000000
1 6 1 6 5.5058425209 0.0000000000
1 6 2 6 -3.0694544906 0.0000000000
1 6 3 6 0.0000020604 0.0000000000
1 6 1 7 -1.2781913419 0.0000000000
1 6 2 7 -0.8747872923 0.0000000000
1 6 3 7 0.0000000056 0.0000000000
1 6 1 8 -2.3817597456 0.0000000000
1 6 2 8 3.2567916787 0.0000000000
1 6 3 8 0.0000000043 0.0000000000
1 6 1 10 -48.4591988853 0.0000000000
1 6 2 10 -0.0915628587 0.0000000000
1 6 3 10 -0.0000000067 0.0000000000
2 6 1 1 -0.3072361976 0.0000000000
2 6 2 1 0.5733173793 0.0000000000
2 6 3 1 0.0000000004 0.0000000000
2 6 1 2 0.6547172350 0.0000000000
2 6 2 2 -1.5182291810 0.0000000000
2 6 3 2 -0.0000000354 0.0000000000
2 6 1 3 -0.3511575916 0.0000000000
2 6 2 3 -0.9415314321 0.0000000000
2 6 3 3 -0.0000000142 0.0000000000
2 6 1 4 -0.6015503614 0.0000000000
2 6 2 4 -0.0531668736 0.0000000000
2 6 3 4 0.0000000149 0.0000000000
2 6 1 5 1.2926890237 0.0000000000
2 6 2 5 -1.2100722377 0.0000000000
2 6 3 5 -0.0000000623 0.0000000000
2 6 1 6 -3.0694568469 0.0000000000
2 6 2 6 7.8005686331 0.0000000000
2 6 3 6 0.0000055293 0.0000000000
2 6 1 7 -0.0647813112 0.0000000000
2 6 2 7 -0.5841628324 0.0000000000
2 6 3 7 0.0000000136 0.0000000000
2 6 1 8 2.4467715291 0.0000000000
2 6 2 8 -4.0666995683 0.0000000000
2 6 3 8 -0.0000000108 0.0000000000
2 6 1 10 -2.9533084936 0.0000000000
2 6 2 10 -54.0287671687 0.0000000000
2 6 3 10 0.0000000078 0.0000000000
3 6 1 1 -0.0000000152 0.0000000000
3 6 2 1 0.0000000300 0.0000000000
3 6 3 1 -0.3584322592 0.0000000000
3 6 1 2 -0.0000000149 0.0000000000
3 6 2 2 0.0000001055 0.0000000000
3 6 3 2 -0.2027415416 0.0000000000
3 6 1 3 -0.0000000054 0.0000000000
3 6 2 3 0.0000000677 0.0000000000
3 6 3 3 -0.0005582471 0.0000000000
3 6 1 4 -0.0000000458 0.0000000000
3 6 2 4 0.0000000105 0.0000000000
3 6 3 4 -0.2027415416 0.0000000000
3 6 1 5 -0.0000000142 0.0000000000
3 6 2 5 -0.0000000023 0.0000000000
3 6 3 5 -0.0005582471 0.0000000000
3 6 1 6 0.0000018518 0.0000000000
3 6 2 6 0.0000060597 0.0000000000
3 6 3 6 2.0185573229 0.0000000000
3 6 1 7 0.0000000350 0.0000000000
3 6 2 7 0.0000000355 0.0000000000
3 6 3 7 0.0302704893 0.0000000000
3 6 1 8 -0.0000001658 0.0000000000
3 6 2 8 0.0000003018 0.0000000000
3 6 3 8 -1.2837926371 0.0000000000
3 6 1 10 0.0000001133 0.0000000000
3 6 2 10 0.0000000126 0.0000000000
3 6 3 10 -52.3919196917 0.0000000000
1 7 1 1 -2.3817615179 0.0000000000
1 7 2 1 2.4467574714 0.0000000000
1 7 3 1 0.0000002668 0.0000000000
1 7 1 2 -4.0666979350 0.0000000000
1 7 2 2 0.8099061387 0.0000000000
1 7 3 2 -0.0000002021 0.0000000000
1 7 1 3 -2.8019380889 0.0000000000
1 7 2 3 2.1529875732 0.0000000000
1 7 3 3 -0.0000000834 0.0000000000
1 7 1 4 -0.7448961060 0.0000000000
1 7 2 4 -0.8750319332 0.0000000000
1 7 3 4 0.0000000777 0.0000000000
1 7 1 5 -0.5841703944 0.0000000000
1 7 2 5 1.4589677324 0.0000000000
1 7 3 5 0.0000000484 0.0000000000
1 7 1 6 -1.2781913419 0.0000000000
1 7 2 6 -0.0647813112 0.0000000000
1 7 3 6 0.0000000350 0.0000000000
1 7 1 7 14.4341626994 0.0000000000
1 7 2 7 -7.2170816310 0.0000000000
1 7 3 7 0.0000000000 0.0000000000
1 7 1 8 -2.5765389537 0.0000000000
1 7 2 8 1.2882692786 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
1 7 1 10 2.9690573780 0.0000000000
1 7 2 10 -0.1563200576 0.0000000000
1 7 3 10 -0.0000000017 0.0000000000
2 7 1 1 3.2567713465 0.0000000000
2 7 2 1 -4.0666843670 0.0000000000
2 7 3 1 -0.0000003926 0.0000000000
2 7 1 2 1.6199280392 0.0000000000
2 7 2 2 -0.7448961060 0.0000000000
2 7 3 2 0.0000000777 0.0000000000
2 7 1 3 1.3429726531 0.0000000000
2 7 2 3 -1.2781913419 0.0000000000
2 7 3 3 0.0000000350 0.0000000000
2 7 1 4 -0.0649959535 0.0000000000
2 7 2 4 -2.3817615179 0.0000000000
2 7 3 4 0.0000002668 0.0000000000
2 7 1 5 0.6489370840 0.0000000000
2 7 2 5 -2.8019107749 0.0000000000
2 7 3 5 -0.0000000461 0.0000000000
2 7 1 6 -0.8747973380 0.0000000000
2 7 2 6 -0.5841703944 0.0000000000
2 7 3 6 0.0000000484 0.0000000000
2 7 1 7 -7.2170816310 0.0000000000
2 7 2 7 14.4341626994 0.0000000000
2 7 3 7 0.0000000000 0.0000000000
2 7 1 8 1.2882696750 0.0000000000
2 7 2 8 -2.5765389537 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
2 7 1 10 0.1563191924 0.0000000000
2 7 2 10 3.1253765704 0.0000000000
2 7 3 10 0.0000000073 0.0000000000
3 7 1 1 -0.0000000186 0.0000000000
3 7 2 1 0.0000000152 0.0000000000
3 7 3 1 -1.2837791196 0.0000000000
3 7 1 2 0.0000000399 0.0000000000
3 7 2 2 0.0000000008 0.0000000000
3 7 3 2 -1.2837926371 0.0000000000
3 7 1 3 -0.0000000193 0.0000000000
3 7 2 3 0.0000000056 0.0000000000
3 7 3 3 0.0302704893 0.0000000000
3 7 1 4 0.0000000008 0.0000000000
3 7 2 4 -0.0000000407 0.0000000000
3 7 3 4 -1.2837926371 0.0000000000
3 7 1 5 0.0000000136 0.0000000000
3 7 2 5 -0.0000000193 0.0000000000
3 7 3 5 0.0302704893 0.0000000000
3 7 1 6 0.0000000056 0.0000000000
3 7 2 6 0.0000000136 0.0000000000
3 7 3 6 0.0302704893 0.0000000000
3 7 1 7 0.0000000000 0.0000000000
3 7 2 7 0.0000000000 0.0000000000
3 7 3 7 3.7512370637 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0093198572 0.0000000000
3 7 1 10 -0.0000000001 0.0000000000
3 7 2 10 0.0000000000 0.0000000000
3 7 3 10 6.5872401569 0.0000000000
1 8 1 1 -1.2781863986 0.0000000000
1 8 2 1 -0.0647742516 0.0000000000
1 8 3 1 -0.0000000236 0.0000000000
1 8 1 2 -0.5841703944 0.0000000000
1 8 2 2 1.4589677324 0.0000000000
1 8 3 2 -0.0000000683 0.0000000000
1 8 1 3 -0.7448961060 0.0000000000
1 8 2 3 -0.8750319332 0.0000000000
1 8 3 3 -0.0000001360 0.0000000000
1 8 1 4 -2.8019107749 0.0000000000
1 8 2 4 2.1529736909 0.0000000000
1 8 3 4 0.0000000790 0.0000000000
1 8 1 5 -4.0666843670 0.0000000000
1 8 2 5 0.8099130205 0.0000000000
1 8 3 5 0.0000004924 0.0000000000
1 8 1 6 -2.3817615179 0.0000000000
1 8 2 6 2.4467574714 0.0000000000
1 8 3 6 -0.0000003082 0.0000000000
1 8 1 7 -2.5765389537 0.0000000000
1 8 2 7 1.2882692786 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 14.4341626994 0.0000000000
1 8 2 8 -7.2170810684 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
1 8 1 10 2.9690573780 0.0000000000
1 8 2 10 -0.1563191924 0.0000000000
1 8 3 10 -0.0000000017 0.0000000000
2 8 1 1 -0.8747872923 0.0000000000
2 8 2 1 -0.5841628324 0.0000000000
2 8 3 1 -0.0000000553 0.0000000000
2 8 1 2 0.6489517056 0.0000000000
2 8 2 2 -2.8019403855 0.0000000000
2 8 3 2 0.0000001163 0.0000000000
2 8 1 3 -0.0650100327 0.0000000000
2 8 2 3 -2.3817598631 0.0000000000
2 8 3 3 -0.0000001658 0.0000000000
2 8 1 4 1.3429430425 0.0000000000
2 8 2 4 -1.2781763529 0.0000000000
2 8 3 4 -0.0000000107 0.0000000000
2 8 1 5 1.6199268957 0.0000000000
2 8 2 5 -0.7449170670 0.0000000000
2 8 3 5 -0.0000001842 0.0000000000
2 8 1 6 3.2567934511 0.0000000000
2 8 2 6 -4.0666855106 0.0000000000
2 8 3 6 0.0000004443 0.0000000000
2 8 1 7 1.2882692786 0.0000000000
2 8 2 7 -2.5765389537 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 -7.2170810684 0.0000000000
2 8 2 8 14.4341621367 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
2 8 1 10 0.1563191924 0.0000000000
2 8 2 10 3.1253765704 0.0000000000
2 8 3 10 0.0000000073 0.0000000000
3 8 1 1 0.0000000054 0.0000000000
3 8 2 1 0.0000000068 0.0000000000
3 8 3 1 0.0302607521 0.0000000000
3 8 1 2 0.0000000004 0.0000000000
3 8 2 2 -0.0000000058 0.0000000000
3 8 3 2 0.0302704893 0.0000000000
3 8 1 3 0.0000000065 0.0000000000
3 8 2 3 0.0000000043 0.0000000000
3 8 3 3 -1.2837926371 0.0000000000
3 8 1 4 -0.0000000058 0.0000000000
3 8 2 4 0.0000000055 0.0000000000
3 8 3 4 0.0302704893 0.0000000000
3 8 1 5 0.0000000139 0.0000000000
3 8 2 5 0.0000000039 0.0000000000
3 8 3 5 -1.2837791196 0.0000000000
3 8 1 6 0.0000000043 0.0000000000
3 8 2 6 -0.0000000108 0.0000000000
3 8 3 6 -1.2837926371 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0093198572 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 3.7512370637 0.0000000000
3 8 1 10 -0.0000000001 0.0000000000
3 8 2 10 -0.0000000001 0.0000000000
3 8 3 10 6.5872401569 0.0000000000
1 10 1 1 -48.4591962166 0.0000000000
1 10 2 1 -2.9533049749 0.0000000000
1 10 3 1 0.0000001075 0.0000000000
1 10 1 2 -51.0754585226 0.0000000000
1 10 2 2 2.7078226784 0.0000000000
1 10 3 2 -0.0000001293 0.0000000000
1 10 1 3 -54.1203300273 0.0000000000
1 10 2 3 0.0915628587 0.0000000000
1 10 3 3 0.0000000125 0.0000000000
1 10 1 4 -54.1203300273 0.0000000000
1 10 2 4 0.0915628587 0.0000000000
1 10 3 4 0.0000000126 0.0000000000
1 10 1 5 -51.0754585226 0.0000000000
1 10 2 5 2.7078226784 0.0000000000
1 10 3 5 -0.0000001293 0.0000000000
1 10 1 6 -48.4591988853 0.0000000000
1 10 2 6 -2.9533084936 0.0000000000
1 10 3 6 0.0000001133 0.0000000000
1 10 1 7 2.9690535454 0.0000000000
1 10 2 7 0.1563191924 0.0000000000
1 10 3 7 0.0000000000 0.0000000000
1 10 1 8 2.9690573780 0.0000000000
1 10 2 8 0.1563191924 0.0000000000
1 10 3 8 -0.0000000001 0.0000000000
1 10 1 10 -76.0636788157 0.0000000000
1 10 2 10 -38.0318396508 0.0000000000
1 10 3 10 -0.0000000057 0.0000000000
2 10 1 1 -0.0915622174 0.0000000000
2 10 2 1 -54.0287583727 0.0000000000
2 10 3 1 -0.0000000128 0.0000000000
2 10 1 2 2.9533084936 0.0000000000
2 10 2 2 -51.4125073789 0.0000000000
2 10 3 2 0.0000001133 0.0000000000
2 10 1 3 -2.7078226784 0.0000000000
2 10 2 3 -48.3676358442 0.0000000000
2 10 3 3 -0.0000001293 0.0000000000
2 10 1 4 -2.7078226784 0.0000000000
2 10 2 4 -48.3676358442 0.0000000000
2 10 3 4 -0.0000001293 0.0000000000
2 10 1 5 2.9533049749 0.0000000000
2 10 2 5 -51.4125011915 0.0000000000
2 10 3 5 0.0000001075 0.0000000000
2 10 1 6 -0.0915628587 0.0000000000
2 10 2 6 -54.0287671687 0.0000000000
2 10 3 6 0.0000000126 0.0000000000
2 10 1 7 -0.1563200576 0.0000000000
2 10 2 7 3.1253765704 0.0000000000
2 10 3 7 0.0000000000 0.0000000000
2 10 1 8 -0.1563191924 0.0000000000
2 10 2 8 3.1253727378 0.0000000000
2 10 3 8 0.0000000000 0.0000000000
2 10 1 10 -38.0318396508 0.0000000000
2 10 2 10 -76.0636788157 0.0000000000
2 10 3 10 -0.0000000133 0.0000000000
3 10 1 1 0.0000000000 0.0000000000
3 10 2 1 0.0000000000 0.0000000000
3 10 3 1 -52.3919299876 0.0000000000
3 10 1 2 0.0000000186 0.0000000000
3 10 2 2 0.0000000007 0.0000000000
3 10 3 2 -52.3919196996 0.0000000000
3 10 1 3 -0.0000000191 0.0000000000
3 10 2 3 -0.0000000127 0.0000000000
3 10 3 3 -52.3919196868 0.0000000000
3 10 1 4 -0.0000000189 0.0000000000
3 10 2 4 -0.0000000131 0.0000000000
3 10 3 4 -52.3919196841 0.0000000000
3 10 1 5 0.0000000188 0.0000000000
3 10 2 5 0.0000000003 0.0000000000
3 10 3 5 -52.3919196986 0.0000000000
3 10 1 6 -0.0000000067 0.0000000000
3 10 2 6 0.0000000078 0.0000000000
3 10 3 6 -52.3919196917 0.0000000000
3 10 1 7 0.0000000000 0.0000000000
3 10 2 7 0.0000000073 0.0000000000
3 10 3 7 6.5872354750 0.0000000000
3 10 1 8 -0.0000000017 0.0000000000
3 10 2 8 0.0000000073 0.0000000000
3 10 3 8 6.5872401569 0.0000000000
3 10 1 10 -0.0000000052 0.0000000000
3 10 2 10 -0.0000000133 0.0000000000
3 10 3 10 -183.7737390285 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 0.0238821661 0.0000000000
1 1 2 1 -0.0015853991 0.0000000000
1 1 3 1 0.0000000368 0.0000000000
1 1 1 2 -0.0040840241 0.0000000000
1 1 2 2 0.0027775375 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.0020227216 0.0000000000
1 1 2 3 -0.0031572085 0.0000000000
1 1 3 3 0.0000000004 0.0000000000
1 1 1 4 0.0007217659 0.0000000000
1 1 2 4 -0.0000029145 0.0000000000
1 1 3 4 -0.0000000001 0.0000000000
1 1 1 5 -0.0002306169 0.0000000000
1 1 2 5 0.0021225352 0.0000000000
1 1 3 5 0.0000000001 0.0000000000
1 1 1 6 -0.0023911700 0.0000000000
1 1 2 6 -0.0029193763 0.0000000000
1 1 3 6 -0.0000000001 0.0000000000
1 1 1 7 -0.0103311313 0.0000000000
1 1 2 7 0.0103472943 0.0000000000
1 1 3 7 -0.0000000003 0.0000000000
1 1 1 8 -0.0055442668 0.0000000000
1 1 2 8 -0.0075824733 0.0000000000
1 1 3 8 0.0000000000 0.0000000000
2 1 1 1 -0.0015854109 0.0000000000
2 1 2 1 0.0353229832 0.0000000000
2 1 3 1 0.0000000277 0.0000000000
2 1 1 2 0.0041166945 0.0000000000
2 1 2 2 -0.0016567353 0.0000000000
2 1 3 2 0.0000000003 0.0000000000
2 1 1 3 -0.0041807225 0.0000000000
2 1 2 3 -0.0038698550 0.0000000000
2 1 3 3 0.0000000008 0.0000000000
2 1 1 4 -0.0013421081 0.0000000000
2 1 2 4 -0.0064624588 0.0000000000
2 1 3 4 0.0000000001 0.0000000000
2 1 1 5 0.0031460923 0.0000000000
2 1 2 5 -0.0056619207 0.0000000000
2 1 3 5 0.0000000003 0.0000000000
2 1 1 6 -0.0029194023 0.0000000000
2 1 2 6 0.0007418015 0.0000000000
2 1 3 6 0.0000000002 0.0000000000
2 1 1 7 0.0062903017 0.0000000000
2 1 2 7 -0.0104701258 0.0000000000
2 1 3 7 0.0000000002 0.0000000000
2 1 1 8 -0.0035254145 0.0000000000
2 1 2 8 -0.0079435427 0.0000000000
2 1 3 8 0.0000000001 0.0000000000
3 1 1 1 0.0000000384 0.0000000000
3 1 2 1 0.0000000240 0.0000000000
3 1 3 1 0.0255819161 0.0000000000
3 1 1 2 0.0000000006 0.0000000000
3 1 2 2 -0.0000000001 0.0000000000
3 1 3 2 -0.0000070754 0.0000000000
3 1 1 3 0.0000000004 0.0000000000
3 1 2 3 0.0000000008 0.0000000000
3 1 3 3 -0.0025694366 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000006 0.0000000000
3 1 3 4 -0.0000070749 0.0000000000
3 1 1 5 0.0000000001 0.0000000000
3 1 2 5 -0.0000000008 0.0000000000
3 1 3 5 -0.0025694178 0.0000000000
3 1 1 6 -0.0000000007 0.0000000000
3 1 2 6 -0.0000000004 0.0000000000
3 1 3 6 -0.0045425433 0.0000000000
3 1 1 7 0.0000000009 0.0000000000
3 1 2 7 -0.0000000028 0.0000000000
3 1 3 7 -0.0162699742 0.0000000000
3 1 1 8 -0.0000000002 0.0000000000
3 1 2 8 -0.0000000006 0.0000000000
3 1 3 8 0.0003835056 0.0000000000
1 2 1 1 -0.0040840241 0.0000000000
1 2 2 1 0.0041166945 0.0000000000
1 2 3 1 0.0000000006 0.0000000000
1 2 1 2 0.0338357800 0.0000000000
1 2 2 2 -0.0041613107 0.0000000000
1 2 3 2 0.0000000056 0.0000000000
1 2 1 3 -0.0065854774 0.0000000000
1 2 2 3 0.0005228881 0.0000000000
1 2 3 3 0.0000000003 0.0000000000
1 2 1 4 -0.0052488145 0.0000000000
1 2 2 4 -0.0034442017 0.0000000000
1 2 3 4 0.0000000005 0.0000000000
1 2 1 5 0.0024868239 0.0000000000
1 2 2 5 0.0001030652 0.0000000000
1 2 3 5 0.0000000000 0.0000000000
1 2 1 6 -0.0002306169 0.0000000000
1 2 2 6 0.0031460923 0.0000000000
1 2 3 6 -0.0000000001 0.0000000000
1 2 1 7 -0.0176397264 0.0000000000
1 2 2 7 -0.0020706741 0.0000000000
1 2 3 7 0.0000000003 0.0000000000
1 2 1 8 -0.0025339000 0.0000000000
1 2 2 8 0.0017873405 0.0000000000
1 2 3 8 0.0000000000 0.0000000000
2 2 1 1 0.0027775375 0.0000000000
2 2 2 1 -0.0016567353 0.0000000000
2 2 3 1 -0.0000000001 0.0000000000
2 2 1 2 -0.0041613225 0.0000000000
2 2 2 2 0.0253693694 0.0000000000
2 2 3 2 -0.0000000457 0.0000000000
2 2 1 3 0.0015464452 0.0000000000
2 2 2 3 0.0006929398 0.0000000000
2 2 3 3 -0.0000000002 0.0000000000
2 2 1 4 -0.0021050081 0.0000000000
2 2 2 4 -0.0004918784 0.0000000000
2 2 3 4 0.0000000003 0.0000000000
2 2 1 5 0.0001030912 0.0000000000
2 2 2 5 -0.0041361925 0.0000000000
2 2 3 5 -0.0000000008 0.0000000000
2 2 1 6 0.0021225352 0.0000000000
2 2 2 6 -0.0056619207 0.0000000000
2 2 3 6 0.0000000008 0.0000000000
2 2 1 7 -0.0061277774 0.0000000000
2 2 2 7 -0.0031615554 0.0000000000
2 2 3 7 0.0000000002 0.0000000000
2 2 1 8 0.0058444875 0.0000000000
2 2 2 8 -0.0109539023 0.0000000000
2 2 3 8 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000003 0.0000000000
3 2 3 1 -0.0000070754 0.0000000000
3 2 1 2 0.0000000016 0.0000000000
3 2 2 2 -0.0000000453 0.0000000000
3 2 3 2 0.0255819161 0.0000000000
3 2 1 3 -0.0000000008 0.0000000000
3 2 2 3 0.0000000003 0.0000000000
3 2 3 3 -0.0025694178 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000001 0.0000000000
3 2 3 4 -0.0000070749 0.0000000000
3 2 1 5 -0.0000000002 0.0000000000
3 2 2 5 0.0000000000 0.0000000000
3 2 3 5 -0.0045425433 0.0000000000
3 2 1 6 -0.0000000001 0.0000000000
3 2 2 6 -0.0000000003 0.0000000000
3 2 3 6 -0.0025694178 0.0000000000
3 2 1 7 -0.0000000015 0.0000000000
3 2 2 7 -0.0000000002 0.0000000000
3 2 3 7 -0.0162699742 0.0000000000
3 2 1 8 -0.0000000005 0.0000000000
3 2 2 8 0.0000000004 0.0000000000
3 2 3 8 0.0003836290 0.0000000000
1 3 1 1 -0.0020227216 0.0000000000
1 3 2 1 -0.0041807225 0.0000000000
1 3 3 1 0.0000000004 0.0000000000
1 3 1 2 -0.0065854774 0.0000000000
1 3 2 2 0.0015464452 0.0000000000
1 3 3 2 -0.0000000008 0.0000000000
1 3 1 3 0.0310897779 0.0000000000
1 3 2 3 0.0057467275 0.0000000000
1 3 3 3 -0.0000000563 0.0000000000
1 3 1 4 -0.0025697067 0.0000000000
1 3 2 4 0.0028162981 0.0000000000
1 3 3 4 0.0000000007 0.0000000000
1 3 1 5 -0.0052488476 0.0000000000
1 3 2 5 -0.0021050263 0.0000000000
1 3 3 5 0.0000000004 0.0000000000
1 3 1 6 0.0007217659 0.0000000000
1 3 2 6 -0.0013421081 0.0000000000
1 3 3 6 0.0000000000 0.0000000000
1 3 1 7 -0.0121536987 0.0000000000
1 3 2 7 -0.0002906310 0.0000000000
1 3 3 7 -0.0000000001 0.0000000000
1 3 1 8 -0.0032310645 0.0000000000
1 3 2 8 -0.0021910674 0.0000000000
1 3 3 8 0.0000000000 0.0000000000
2 3 1 1 -0.0031572085 0.0000000000
2 3 2 1 -0.0038698550 0.0000000000
2 3 3 1 0.0000000008 0.0000000000
2 3 1 2 0.0005228881 0.0000000000
2 3 2 2 0.0006929398 0.0000000000
2 3 3 2 0.0000000003 0.0000000000
2 3 1 3 0.0057467157 0.0000000000
2 3 2 3 0.0281153714 0.0000000000
2 3 3 3 -0.0000000148 0.0000000000
2 3 1 4 0.0028163241 0.0000000000
2 3 2 4 0.0009203382 0.0000000000
2 3 3 4 -0.0000000004 0.0000000000
2 3 1 5 -0.0034441834 0.0000000000
2 3 2 5 -0.0004919119 0.0000000000
2 3 3 5 0.0000000004 0.0000000000
2 3 1 6 -0.0000029145 0.0000000000
2 3 2 6 -0.0064624588 0.0000000000
2 3 3 6 0.0000000006 0.0000000000
2 3 1 7 0.0037665856 0.0000000000
2 3 2 7 -0.0013342214 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 -0.0062481707 0.0000000000
2 3 2 8 -0.0175702173 0.0000000000
2 3 3 8 0.0000000001 0.0000000000
3 3 1 1 0.0000000004 0.0000000000
3 3 2 1 0.0000000008 0.0000000000
3 3 3 1 -0.0025694366 0.0000000000
3 3 1 2 0.0000000003 0.0000000000
3 3 2 2 -0.0000000002 0.0000000000
3 3 3 2 -0.0025694178 0.0000000000
3 3 1 3 -0.0000000587 0.0000000000
3 3 2 3 -0.0000000180 0.0000000000
3 3 3 3 0.0255819161 0.0000000000
3 3 1 4 -0.0000000001 0.0000000000
3 3 2 4 -0.0000000002 0.0000000000
3 3 3 4 -0.0045425433 0.0000000000
3 3 1 5 -0.0000000002 0.0000000000
3 3 2 5 0.0000000001 0.0000000000
3 3 3 5 -0.0000070754 0.0000000000
3 3 1 6 0.0000000001 0.0000000000
3 3 2 6 -0.0000000001 0.0000000000
3 3 3 6 -0.0000070749 0.0000000000
3 3 1 7 -0.0000000006 0.0000000000
3 3 2 7 -0.0000000004 0.0000000000
3 3 3 7 0.0003836290 0.0000000000
3 3 1 8 -0.0000000010 0.0000000000
3 3 2 8 -0.0000000020 0.0000000000
3 3 3 8 -0.0162699742 0.0000000000
1 4 1 1 0.0007217659 0.0000000000
1 4 2 1 -0.0013421081 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -0.0052488145 0.0000000000
1 4 2 2 -0.0021050081 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 -0.0025697067 0.0000000000
1 4 2 3 0.0028163241 0.0000000000
1 4 3 3 -0.0000000001 0.0000000000
1 4 1 4 0.0310897779 0.0000000000
1 4 2 4 0.0057467275 0.0000000000
1 4 3 4 -0.0000000424 0.0000000000
1 4 1 5 -0.0065854774 0.0000000000
1 4 2 5 0.0015464452 0.0000000000
1 4 3 5 0.0000000008 0.0000000000
1 4 1 6 -0.0020227121 0.0000000000
1 4 2 6 -0.0041807590 0.0000000000
1 4 3 6 -0.0000000003 0.0000000000
1 4 1 7 -0.0032310645 0.0000000000
1 4 2 7 -0.0021910762 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 -0.0121535802 0.0000000000
1 4 2 8 -0.0002904744 0.0000000000
1 4 3 8 0.0000000000 0.0000000000
2 4 1 1 -0.0000029145 0.0000000000
2 4 2 1 -0.0064624588 0.0000000000
2 4 3 1 -0.0000000006 0.0000000000
2 4 1 2 -0.0034442017 0.0000000000
2 4 2 2 -0.0004918784 0.0000000000
2 4 3 2 -0.0000000001 0.0000000000
2 4 1 3 0.0028162981 0.0000000000
2 4 2 3 0.0009203382 0.0000000000
2 4 3 3 -0.0000000002 0.0000000000
2 4 1 4 0.0057467157 0.0000000000
2 4 2 4 0.0281153714 0.0000000000
2 4 3 4 0.0000000180 0.0000000000
2 4 1 5 0.0005228881 0.0000000000
2 4 2 5 0.0006929398 0.0000000000
2 4 3 5 -0.0000000003 0.0000000000
2 4 1 6 -0.0031572019 0.0000000000
2 4 2 6 -0.0038698255 0.0000000000
2 4 3 6 -0.0000000001 0.0000000000
2 4 1 7 -0.0062481707 0.0000000000
2 4 2 7 -0.0175702217 0.0000000000
2 4 3 7 -0.0000000003 0.0000000000
2 4 1 8 0.0037665844 0.0000000000
2 4 2 8 -0.0013342293 0.0000000000
2 4 3 8 0.0000000000 0.0000000000
3 4 1 1 -0.0000000001 0.0000000000
3 4 2 1 0.0000000001 0.0000000000
3 4 3 1 -0.0000070749 0.0000000000
3 4 1 2 0.0000000005 0.0000000000
3 4 2 2 0.0000000003 0.0000000000
3 4 3 2 -0.0000070749 0.0000000000
3 4 1 3 0.0000000007 0.0000000000
3 4 2 3 -0.0000000004 0.0000000000
3 4 3 3 -0.0045425433 0.0000000000
3 4 1 4 -0.0000000400 0.0000000000
3 4 2 4 0.0000000212 0.0000000000
3 4 3 4 0.0255819161 0.0000000000
3 4 1 5 -0.0000000003 0.0000000000
3 4 2 5 0.0000000002 0.0000000000
3 4 3 5 -0.0025694178 0.0000000000
3 4 1 6 0.0000000007 0.0000000000
3 4 2 6 0.0000000005 0.0000000000
3 4 3 6 -0.0025694178 0.0000000000
3 4 1 7 0.0000000006 0.0000000000
3 4 2 7 0.0000000014 0.0000000000
3 4 3 7 -0.0162699742 0.0000000000
3 4 1 8 0.0000000006 0.0000000000
3 4 2 8 0.0000000001 0.0000000000
3 4 3 8 0.0003836290 0.0000000000
1 5 1 1 -0.0002306169 0.0000000000
1 5 2 1 0.0031460923 0.0000000000
1 5 3 1 0.0000000001 0.0000000000
1 5 1 2 0.0024868239 0.0000000000
1 5 2 2 0.0001030912 0.0000000000
1 5 3 2 -0.0000000002 0.0000000000
1 5 1 3 -0.0052488476 0.0000000000
1 5 2 3 -0.0034441834 0.0000000000
1 5 3 3 -0.0000000002 0.0000000000
1 5 1 4 -0.0065854774 0.0000000000
1 5 2 4 0.0005228881 0.0000000000
1 5 3 4 -0.0000000003 0.0000000000
1 5 1 5 0.0338357800 0.0000000000
1 5 2 5 -0.0041613107 0.0000000000
1 5 3 5 0.0000000410 0.0000000000
1 5 1 6 -0.0040839908 0.0000000000
1 5 2 6 0.0041167130 0.0000000000
1 5 3 6 -0.0000000001 0.0000000000
1 5 1 7 -0.0025339000 0.0000000000
1 5 2 7 0.0017873405 0.0000000000
1 5 3 7 0.0000000001 0.0000000000
1 5 1 8 -0.0176396676 0.0000000000
1 5 2 8 -0.0020707163 0.0000000000
1 5 3 8 -0.0000000001 0.0000000000
2 5 1 1 0.0021225352 0.0000000000
2 5 2 1 -0.0056619207 0.0000000000
2 5 3 1 -0.0000000008 0.0000000000
2 5 1 2 0.0001030652 0.0000000000
2 5 2 2 -0.0041361925 0.0000000000
2 5 3 2 0.0000000000 0.0000000000
2 5 1 3 -0.0021050263 0.0000000000
2 5 2 3 -0.0004919119 0.0000000000
2 5 3 3 0.0000000001 0.0000000000
2 5 1 4 0.0015464452 0.0000000000
2 5 2 4 0.0006929398 0.0000000000
2 5 3 4 0.0000000002 0.0000000000
2 5 1 5 -0.0041613225 0.0000000000
2 5 2 5 0.0253693694 0.0000000000
2 5 3 5 -0.0000000413 0.0000000000
2 5 1 6 0.0027775194 0.0000000000
2 5 2 6 -0.0016567022 0.0000000000
2 5 3 6 -0.0000000001 0.0000000000
2 5 1 7 0.0058444875 0.0000000000
2 5 2 7 -0.0109539023 0.0000000000
2 5 3 7 -0.0000000001 0.0000000000
2 5 1 8 -0.0061277089 0.0000000000
2 5 2 8 -0.0031615895 0.0000000000
2 5 3 8 0.0000000000 0.0000000000
3 5 1 1 0.0000000001 0.0000000000
3 5 2 1 0.0000000003 0.0000000000
3 5 3 1 -0.0025694178 0.0000000000
3 5 1 2 0.0000000000 0.0000000000
3 5 2 2 -0.0000000008 0.0000000000
3 5 3 2 -0.0045425433 0.0000000000
3 5 1 3 0.0000000004 0.0000000000
3 5 2 3 0.0000000004 0.0000000000
3 5 3 3 -0.0000070754 0.0000000000
3 5 1 4 0.0000000008 0.0000000000
3 5 2 4 -0.0000000003 0.0000000000
3 5 3 4 -0.0025694178 0.0000000000
3 5 1 5 0.0000000449 0.0000000000
3 5 2 5 -0.0000000418 0.0000000000
3 5 3 5 0.0255819161 0.0000000000
3 5 1 6 0.0000000005 0.0000000000
3 5 2 6 -0.0000000002 0.0000000000
3 5 3 6 -0.0000070749 0.0000000000
3 5 1 7 0.0000000004 0.0000000000
3 5 2 7 -0.0000000002 0.0000000000
3 5 3 7 0.0003836290 0.0000000000
3 5 1 8 0.0000000037 0.0000000000
3 5 2 8 -0.0000000007 0.0000000000
3 5 3 8 -0.0162699742 0.0000000000
1 6 1 1 -0.0023911700 0.0000000000
1 6 2 1 -0.0029194023 0.0000000000
1 6 3 1 -0.0000000007 0.0000000000
1 6 1 2 -0.0002306169 0.0000000000
1 6 2 2 0.0021225352 0.0000000000
1 6 3 2 -0.0000000001 0.0000000000
1 6 1 3 0.0007217659 0.0000000000
1 6 2 3 -0.0000029145 0.0000000000
1 6 3 3 0.0000000001 0.0000000000
1 6 1 4 -0.0020227121 0.0000000000
1 6 2 4 -0.0031572019 0.0000000000
1 6 3 4 0.0000000007 0.0000000000
1 6 1 5 -0.0040839908 0.0000000000
1 6 2 5 0.0027775194 0.0000000000
1 6 3 5 0.0000000005 0.0000000000
1 6 1 6 0.0238821661 0.0000000000
1 6 2 6 -0.0015853991 0.0000000000
1 6 3 6 0.0000000153 0.0000000000
1 6 1 7 -0.0055442882 0.0000000000
1 6 2 7 -0.0075824857 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 -0.0103311313 0.0000000000
1 6 2 8 0.0103473961 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 1 -0.0029193763 0.0000000000
2 6 2 1 0.0007418015 0.0000000000
2 6 3 1 -0.0000000004 0.0000000000
2 6 1 2 0.0031460923 0.0000000000
2 6 2 2 -0.0056619207 0.0000000000
2 6 3 2 -0.0000000003 0.0000000000
2 6 1 3 -0.0013421081 0.0000000000
2 6 2 3 -0.0064624588 0.0000000000
2 6 3 3 -0.0000000001 0.0000000000
2 6 1 4 -0.0041807590 0.0000000000
2 6 2 4 -0.0038698255 0.0000000000
2 6 3 4 0.0000000005 0.0000000000
2 6 1 5 0.0041167130 0.0000000000
2 6 2 5 -0.0016567022 0.0000000000
2 6 3 5 -0.0000000002 0.0000000000
2 6 1 6 -0.0015854109 0.0000000000
2 6 2 6 0.0353229832 0.0000000000
2 6 3 6 0.0000000562 0.0000000000
2 6 1 7 -0.0035254622 0.0000000000
2 6 2 7 -0.0079435702 0.0000000000
2 6 3 7 0.0000000001 0.0000000000
2 6 1 8 0.0062903017 0.0000000000
2 6 2 8 -0.0104701549 0.0000000000
2 6 3 8 -0.0000000001 0.0000000000
3 6 1 1 -0.0000000001 0.0000000000
3 6 2 1 0.0000000002 0.0000000000
3 6 3 1 -0.0045425433 0.0000000000
3 6 1 2 -0.0000000001 0.0000000000
3 6 2 2 0.0000000008 0.0000000000
3 6 3 2 -0.0025694178 0.0000000000
3 6 1 3 0.0000000000 0.0000000000
3 6 2 3 0.0000000006 0.0000000000
3 6 3 3 -0.0000070749 0.0000000000
3 6 1 4 -0.0000000003 0.0000000000
3 6 2 4 -0.0000000001 0.0000000000
3 6 3 4 -0.0025694178 0.0000000000
3 6 1 5 -0.0000000001 0.0000000000
3 6 2 5 -0.0000000001 0.0000000000
3 6 3 5 -0.0000070749 0.0000000000
3 6 1 6 0.0000000137 0.0000000000
3 6 2 6 0.0000000598 0.0000000000
3 6 3 6 0.0255819161 0.0000000000
3 6 1 7 0.0000000003 0.0000000000
3 6 2 7 0.0000000005 0.0000000000
3 6 3 7 0.0003836290 0.0000000000
3 6 1 8 -0.0000000012 0.0000000000
3 6 2 8 0.0000000019 0.0000000000
3 6 3 8 -0.0162699742 0.0000000000
1 7 1 1 -0.0103311390 0.0000000000
1 7 2 1 0.0062902268 0.0000000000
1 7 3 1 0.0000000020 0.0000000000
1 7 1 2 -0.0176397264 0.0000000000
1 7 2 2 -0.0061277774 0.0000000000
1 7 3 2 -0.0000000015 0.0000000000
1 7 1 3 -0.0121536987 0.0000000000
1 7 2 3 0.0037665856 0.0000000000
1 7 3 3 -0.0000000006 0.0000000000
1 7 1 4 -0.0032310645 0.0000000000
1 7 2 4 -0.0062481707 0.0000000000
1 7 3 4 0.0000000006 0.0000000000
1 7 1 5 -0.0025339000 0.0000000000
1 7 2 5 0.0058444875 0.0000000000
1 7 3 5 0.0000000004 0.0000000000
1 7 1 6 -0.0055442882 0.0000000000
1 7 2 6 -0.0035254622 0.0000000000
1 7 3 6 0.0000000003 0.0000000000
1 7 1 7 0.0626096860 0.0000000000
1 7 2 7 -0.0000000014 0.0000000000
1 7 3 7 0.0000000000 0.0000000000
1 7 1 8 -0.0111760064 0.0000000000
1 7 2 8 -0.0000000010 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 1 0.0103472899 0.0000000000
2 7 2 1 -0.0104701690 0.0000000000
2 7 3 1 -0.0000000022 0.0000000000
2 7 1 2 -0.0020706741 0.0000000000
2 7 2 2 -0.0031615554 0.0000000000
2 7 3 2 -0.0000000002 0.0000000000
2 7 1 3 -0.0002904827 0.0000000000
2 7 2 3 -0.0013342225 0.0000000000
2 7 3 3 -0.0000000001 0.0000000000
2 7 1 4 -0.0021909969 0.0000000000
2 7 2 4 -0.0175701861 0.0000000000
2 7 3 4 0.0000000026 0.0000000000
2 7 1 5 0.0017873405 0.0000000000
2 7 2 5 -0.0109539023 0.0000000000
2 7 3 5 -0.0000000002 0.0000000000
2 7 1 6 -0.0075825360 0.0000000000
2 7 2 6 -0.0079436430 0.0000000000
2 7 3 6 0.0000000006 0.0000000000
2 7 1 7 -0.0000000014 0.0000000000
2 7 2 7 0.0626096844 0.0000000000
2 7 3 7 0.0000000000 0.0000000000
2 7 1 8 0.0000000010 0.0000000000
2 7 2 8 -0.0111760064 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 1 -0.0000000001 0.0000000000
3 7 2 1 0.0000000001 0.0000000000
3 7 3 1 -0.0162698029 0.0000000000
3 7 1 2 0.0000000003 0.0000000000
3 7 2 2 0.0000000002 0.0000000000
3 7 3 2 -0.0162699742 0.0000000000
3 7 1 3 -0.0000000001 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0003836290 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 -0.0000000003 0.0000000000
3 7 3 4 -0.0162699742 0.0000000000
3 7 1 5 0.0000000001 0.0000000000
3 7 2 5 -0.0000000001 0.0000000000
3 7 3 5 0.0003836290 0.0000000000
3 7 1 6 0.0000000000 0.0000000000
3 7 2 6 0.0000000001 0.0000000000
3 7 3 6 0.0003836290 0.0000000000
3 7 1 7 0.0000000000 0.0000000000
3 7 2 7 0.0000000000 0.0000000000
3 7 3 7 0.0475408010 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0001181140 0.0000000000
1 8 1 1 -0.0055442668 0.0000000000
1 8 2 1 -0.0035254145 0.0000000000
1 8 3 1 -0.0000000002 0.0000000000
1 8 1 2 -0.0025339000 0.0000000000
1 8 2 2 0.0058444875 0.0000000000
1 8 3 2 -0.0000000005 0.0000000000
1 8 1 3 -0.0032310645 0.0000000000
1 8 2 3 -0.0062481707 0.0000000000
1 8 3 3 -0.0000000010 0.0000000000
1 8 1 4 -0.0121535802 0.0000000000
1 8 2 4 0.0037665844 0.0000000000
1 8 3 4 0.0000000006 0.0000000000
1 8 1 5 -0.0176396676 0.0000000000
1 8 2 5 -0.0061277089 0.0000000000
1 8 3 5 0.0000000037 0.0000000000
1 8 1 6 -0.0103311390 0.0000000000
1 8 2 6 0.0062902268 0.0000000000
1 8 3 6 -0.0000000023 0.0000000000
1 8 1 7 -0.0111760064 0.0000000000
1 8 2 7 -0.0000000010 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.0626096860 0.0000000000
1 8 2 8 0.0000000014 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 1 -0.0075824733 0.0000000000
2 8 2 1 -0.0079435427 0.0000000000
2 8 3 1 -0.0000000006 0.0000000000
2 8 1 2 0.0017874137 0.0000000000
2 8 2 2 -0.0109540313 0.0000000000
2 8 3 2 0.0000000007 0.0000000000
2 8 1 3 -0.0021910674 0.0000000000
2 8 2 3 -0.0175702173 0.0000000000
2 8 3 3 -0.0000000020 0.0000000000
2 8 1 4 -0.0002905626 0.0000000000
2 8 2 4 -0.0013342221 0.0000000000
2 8 3 4 0.0000000002 0.0000000000
2 8 1 5 -0.0020706459 0.0000000000
2 8 2 5 -0.0031616404 0.0000000000
2 8 3 5 0.0000000005 0.0000000000
2 8 1 6 0.0103474006 0.0000000000
2 8 2 6 -0.0104701117 0.0000000000
2 8 3 6 0.0000000025 0.0000000000
2 8 1 7 -0.0000000010 0.0000000000
2 8 2 7 -0.0111760076 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000014 0.0000000000
2 8 2 8 0.0626096844 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000001 0.0000000000
3 8 3 1 0.0003835056 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0003836290 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000001 0.0000000000
3 8 3 3 -0.0162699742 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0003836290 0.0000000000
3 8 1 5 0.0000000001 0.0000000000
3 8 2 5 0.0000000001 0.0000000000
3 8 3 5 -0.0162698029 0.0000000000
3 8 1 6 0.0000000000 0.0000000000
3 8 2 6 -0.0000000001 0.0000000000
3 8 3 6 -0.0162699742 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0001181140 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 0.0475408010 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 10 1 10 3.3605003825 0.0000000000
1 10 2 10 0.0000000087 0.0000000000
1 10 3 10 0.0000000000 0.0000000000
2 10 1 10 0.0000000087 0.0000000000
2 10 2 10 3.3605003926 0.0000000000
2 10 3 10 0.0000000003 0.0000000000
3 10 1 10 0.0000000000 0.0000000000
3 10 2 10 0.0000000003 0.0000000000
3 10 3 10 3.6025967612 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 10 -0.7052347511 0.0000000000
2 1 1 10 -0.0267648485 0.0000000000
3 1 1 10 0.0000000325 0.0000000000
1 2 1 10 -1.3639285172 0.0000000000
2 2 1 10 0.3929173986 0.0000000000
3 2 1 10 -0.0000000506 0.0000000000
1 3 1 10 -1.3980363635 0.0000000000
2 3 1 10 -0.3873689312 0.0000000000
3 3 1 10 0.0000000210 0.0000000000
1 4 1 10 -1.3980363635 0.0000000000
2 4 1 10 -0.3873689312 0.0000000000
3 4 1 10 0.0000000210 0.0000000000
1 5 1 10 -1.3639285172 0.0000000000
2 5 1 10 0.3929173986 0.0000000000
3 5 1 10 -0.0000000506 0.0000000000
1 6 1 10 -0.7052347001 0.0000000000
2 6 1 10 -0.0267640108 0.0000000000
3 6 1 10 0.0000000291 0.0000000000
1 7 1 10 3.4849797130 0.0000000000
2 7 1 10 0.0215458617 0.0000000000
3 7 1 10 0.0000000000 0.0000000000
1 8 1 10 3.4849796441 0.0000000000
2 8 1 10 0.0215458219 0.0000000000
3 8 1 10 0.0000000000 0.0000000000
1 1 2 10 -0.0126202240 0.0000000000
2 1 2 10 -1.6062302539 0.0000000000
3 1 2 10 -0.0000000030 0.0000000000
1 2 2 10 0.4070610774 0.0000000000
2 2 2 10 -0.9475378635 0.0000000000
3 2 2 10 0.0000000267 0.0000000000
1 3 2 10 -0.3732252216 0.0000000000
2 3 2 10 -0.9134300124 0.0000000000
3 3 2 10 -0.0000000305 0.0000000000
1 4 2 10 -0.3732252216 0.0000000000
2 4 2 10 -0.9134300124 0.0000000000
3 4 2 10 -0.0000000305 0.0000000000
1 5 2 10 0.4070610774 0.0000000000
2 5 2 10 -0.9475378635 0.0000000000
3 5 2 10 0.0000000267 0.0000000000
1 6 2 10 -0.0126203124 0.0000000000
2 6 2 10 -1.6062317048 0.0000000000
3 6 2 10 0.0000000030 0.0000000000
1 7 2 10 -0.0215459412 0.0000000000
2 7 2 10 3.4849795753 0.0000000000
3 7 2 10 0.0000000000 0.0000000000
1 8 2 10 -0.0215458219 0.0000000000
2 8 2 10 3.4849796441 0.0000000000
3 8 2 10 0.0000000000 0.0000000000
1 1 3 10 -0.0000000006 0.0000000000
2 1 3 10 0.0000000005 0.0000000000
3 1 3 10 -1.3384329973 0.0000000000
1 2 3 10 0.0000000017 0.0000000000
2 2 3 10 0.0000000011 0.0000000000
3 2 3 10 -1.3384329983 0.0000000000
1 3 3 10 -0.0000000018 0.0000000000
2 3 3 10 -0.0000000024 0.0000000000
3 3 3 10 -1.3384329962 0.0000000000
1 4 3 10 -0.0000000018 0.0000000000
2 4 3 10 -0.0000000024 0.0000000000
3 4 3 10 -1.3384329958 0.0000000000
1 5 3 10 0.0000000017 0.0000000000
2 5 3 10 0.0000000010 0.0000000000
3 5 3 10 -1.3384329981 0.0000000000
1 6 3 10 -0.0000000006 0.0000000000
2 6 3 10 0.0000000005 0.0000000000
3 6 3 10 -1.3384329970 0.0000000000
1 7 3 10 -0.0000000002 0.0000000000
2 7 3 10 0.0000000007 0.0000000000
3 7 3 10 4.0483918323 0.0000000000
1 8 3 10 -0.0000000002 0.0000000000
2 8 3 10 0.0000000007 0.0000000000
3 8 3 10 4.0483918323 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 10 1 1 -0.7052343264 0.0000000000
2 10 1 1 -0.0126202240 0.0000000000
3 10 1 1 0.0000000000 0.0000000000
1 10 2 1 -0.0267639566 0.0000000000
2 10 2 1 -1.6062302539 0.0000000000
3 10 2 1 0.0000000000 0.0000000000
1 10 3 1 0.0000000310 0.0000000000
2 10 3 1 -0.0000000030 0.0000000000
3 10 3 1 -1.3384346356 0.0000000000
1 10 1 2 -1.3639285172 0.0000000000
2 10 1 2 0.4070610774 0.0000000000
3 10 1 2 0.0000000017 0.0000000000
1 10 2 2 0.3929173986 0.0000000000
2 10 2 2 -0.9475378635 0.0000000000
3 10 2 2 0.0000000011 0.0000000000
1 10 3 2 -0.0000000506 0.0000000000
2 10 3 2 0.0000000267 0.0000000000
3 10 3 2 -1.3384329983 0.0000000000
1 10 1 3 -1.3980363635 0.0000000000
2 10 1 3 -0.3732252216 0.0000000000
3 10 1 3 -0.0000000018 0.0000000000
1 10 2 3 -0.3873689312 0.0000000000
2 10 2 3 -0.9134300124 0.0000000000
3 10 2 3 -0.0000000024 0.0000000000
1 10 3 3 0.0000000210 0.0000000000
2 10 3 3 -0.0000000305 0.0000000000
3 10 3 3 -1.3384329962 0.0000000000
1 10 1 4 -1.3980363635 0.0000000000
2 10 1 4 -0.3732252216 0.0000000000
3 10 1 4 -0.0000000018 0.0000000000
1 10 2 4 -0.3873689312 0.0000000000
2 10 2 4 -0.9134300124 0.0000000000
3 10 2 4 -0.0000000024 0.0000000000
1 10 3 4 0.0000000210 0.0000000000
2 10 3 4 -0.0000000305 0.0000000000
3 10 3 4 -1.3384329958 0.0000000000
1 10 1 5 -1.3639282372 0.0000000000
2 10 1 5 0.4070605924 0.0000000000
3 10 1 5 0.0000000017 0.0000000000
1 10 2 5 0.3929169917 0.0000000000
2 10 2 5 -0.9475371587 0.0000000000
3 10 2 5 0.0000000010 0.0000000000
1 10 3 5 -0.0000000498 0.0000000000
2 10 3 5 0.0000000253 0.0000000000
3 10 3 5 -1.3384329981 0.0000000000
1 10 1 6 -0.7052347001 0.0000000000
2 10 1 6 -0.0126203124 0.0000000000
3 10 1 6 -0.0000000006 0.0000000000
1 10 2 6 -0.0267640108 0.0000000000
2 10 2 6 -1.6062317048 0.0000000000
3 10 2 6 0.0000000005 0.0000000000
1 10 3 6 0.0000000291 0.0000000000
2 10 3 6 0.0000000030 0.0000000000
3 10 3 6 -1.3384329970 0.0000000000
1 10 1 7 3.4849791030 0.0000000000
2 10 1 7 -0.0215459412 0.0000000000
3 10 1 7 0.0000000000 0.0000000000
1 10 2 7 0.0215455095 0.0000000000
2 10 2 7 3.4849795753 0.0000000000
3 10 2 7 0.0000000008 0.0000000000
1 10 3 7 0.0000000000 0.0000000000
2 10 3 7 0.0000000000 0.0000000000
3 10 3 7 4.0483910872 0.0000000000
1 10 1 8 3.4849796441 0.0000000000
2 10 1 8 -0.0215458219 0.0000000000
3 10 1 8 -0.0000000002 0.0000000000
1 10 2 8 0.0215461741 0.0000000000
2 10 2 8 3.4849790341 0.0000000000
3 10 2 8 0.0000000007 0.0000000000
1 10 3 8 0.0000000000 0.0000000000
2 10 3 8 0.0000000000 0.0000000000
3 10 3 8 4.0483918323 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
2.764265E-07 5.263831E-07 7.547850E-07 2.800266E-04 3.541089E-04
3.541096E-04 4.934127E-04 6.045012E-04 6.045014E-04 6.110661E-04
6.488781E-04 6.488784E-04 6.530576E-04 6.530578E-04 6.588160E-04
6.984587E-04 6.984590E-04 7.423014E-04 7.423016E-04 7.578555E-04
7.853316E-04 7.853317E-04 8.088893E-04 9.436467E-04
Phonon frequencies in cm-1 :
- 6.066859E-02 1.155277E-01 1.656562E-01 6.145873E+01 7.771792E+01
- 7.771806E+01 1.082916E+02 1.326727E+02 1.326727E+02 1.341135E+02
- 1.424123E+02 1.424123E+02 1.433296E+02 1.433296E+02 1.445934E+02
- 1.532940E+02 1.532940E+02 1.629163E+02 1.629164E+02 1.663301E+02
- 1.723604E+02 1.723604E+02 1.775307E+02 2.071065E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
2.765541E-07 7.003958E-07 1.343988E-06 2.800266E-04 3.541089E-04
3.541096E-04 4.934127E-04 6.045012E-04 6.045014E-04 6.110661E-04
6.488781E-04 6.530576E-04 6.530578E-04 6.588160E-04 6.925526E-04
6.984587E-04 6.984590E-04 7.423014E-04 7.578555E-04 7.853316E-04
7.853317E-04 8.088893E-04 9.436467E-04 9.979907E-04
Phonon frequencies in cm-1 :
- 6.069661E-02 1.537191E-01 2.949712E-01 6.145873E+01 7.771792E+01
- 7.771806E+01 1.082916E+02 1.326727E+02 1.326727E+02 1.341135E+02
- 1.424123E+02 1.433296E+02 1.433296E+02 1.445934E+02 1.519977E+02
- 1.532940E+02 1.532940E+02 1.629163E+02 1.663301E+02 1.723604E+02
- 1.723604E+02 1.775307E+02 2.071065E+02 2.190336E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
2.764492E-07 5.789313E-07 1.400712E-06 2.800266E-04 3.541089E-04
3.541096E-04 4.934127E-04 6.045012E-04 6.045014E-04 6.110661E-04
6.488784E-04 6.530576E-04 6.530578E-04 6.588160E-04 6.925524E-04
6.984587E-04 6.984590E-04 7.423015E-04 7.578555E-04 7.853316E-04
7.853317E-04 8.088893E-04 9.436467E-04 9.979904E-04
Phonon frequencies in cm-1 :
- 6.067359E-02 1.270607E-01 3.074208E-01 6.145873E+01 7.771792E+01
- 7.771806E+01 1.082916E+02 1.326727E+02 1.326727E+02 1.341135E+02
- 1.424123E+02 1.433296E+02 1.433296E+02 1.445934E+02 1.519977E+02
- 1.532940E+02 1.532940E+02 1.629164E+02 1.663301E+02 1.723604E+02
- 1.723604E+02 1.775307E+02 2.071065E+02 2.190336E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
5.263061E-07 7.547810E-07 2.048453E-06 2.800266E-04 3.541089E-04
3.541096E-04 4.934127E-04 6.045012E-04 6.045014E-04 6.110661E-04
6.488781E-04 6.488784E-04 6.530576E-04 6.530578E-04 6.984587E-04
6.984590E-04 7.423014E-04 7.423016E-04 7.578555E-04 7.853316E-04
7.853317E-04 8.088893E-04 9.436467E-04 1.007847E-03
Phonon frequencies in cm-1 :
- 1.155108E-01 1.656553E-01 4.495834E-01 6.145873E+01 7.771792E+01
- 7.771806E+01 1.082916E+02 1.326727E+02 1.326727E+02 1.341135E+02
- 1.424123E+02 1.424123E+02 1.433296E+02 1.433296E+02 1.532940E+02
- 1.532940E+02 1.629163E+02 1.629164E+02 1.663301E+02 1.723604E+02
- 1.723604E+02 1.775307E+02 2.071065E+02 2.211968E+02
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.5183609827E+01 1.5183609827E+01 8.8828843569E+00 Bohr
amu 3.54527000E+01 1.38905500E+02
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
etotal1 -1.0152744002E+02
etotal2 -2.3397588221E+01
etotal3 -1.8377373806E+02
fcart1 -9.0575929004E-04 3.6426671068E-04 1.6828535403E-20
7.6834387023E-04 6.0227719955E-04 -1.1092352153E-19
-1.3741541981E-04 9.6654391023E-04 -9.4094986132E-20
1.3741541981E-04 -9.6654391023E-04 9.4094986132E-20
-7.6834387023E-04 -6.0227719955E-04 1.1092352153E-19
9.0575929004E-04 -3.6426671068E-04 -1.6828535403E-20
-5.4210108624E-20 -9.4867690092E-20 1.2037062152E-35
-5.4210108624E-20 -9.4867690093E-20 1.2037062152E-35
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
5.00000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
kpt2 0.00000000E+00 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 5.00000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
0.00000000E+00 5.00000000E-01 3.75000000E-01
5.00000000E-01 5.00000000E-01 3.75000000E-01
kpt3 0.00000000E+00 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 5.00000000E-01 1.25000000E-01
5.00000000E-01 5.00000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
0.00000000E+00 5.00000000E-01 3.75000000E-01
5.00000000E-01 5.00000000E-01 3.75000000E-01
kptrlen 3.03672197E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 2 0 0 0 2 0 0 0 4
P mkmem1 2
P mkmem2 4
P mkmem3 4
P mkqmem1 2
P mkqmem2 4
P mkqmem3 4
P mk1mem1 2
P mk1mem2 4
P mk1mem3 4
natom 8
nband1 24
nband2 24
nband3 24
ndtset 3
ngfft 45 45 27
nkpt1 4
nkpt2 8
nkpt3 8
nqpt1 0
nqpt2 1
nqpt3 1
nstep 2000
nsym 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 8
rfdir1 0 0 0
rfdir2 1 1 1
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 176
strten1 1.0166100741E-04 1.0166100741E-04 8.6911496143E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 -1 0 1 0 0 0 0 1 0 -1 0 1 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1
0 -1 0 1 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 1 0 -1 0 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000
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 1 1 1 1 1 2 2
wtk1 0.12500 0.37500 0.12500 0.37500
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst -1.3258338130E+00 6.3535799184E+00 3.5254649759E+00
2.1478683717E+00 4.9297742971E+00 3.5254649759E+00
4.8394447078E+00 4.3249957224E+00 1.1751549920E+00
-8.2203455875E-01 2.6333627706E+00 3.5254649759E+00
1.8695417773E+00 2.0285841960E+00 1.1751549920E+00
5.3432439620E+00 6.0477857463E-01 1.1751549920E+00
1.4819688265E-15 4.6389056620E+00 1.1751549920E+00
4.0174101491E+00 2.3194528310E+00 3.5254649759E+00
xcart -2.5054627938E+00 1.2006525959E+01 6.6621632677E+00
4.0588829751E+00 9.3159232795E+00 6.6621632677E+00
9.1452250948E+00 8.1730574071E+00 2.2207210892E+00
-1.5534201813E+00 4.9763344242E+00 6.6621632677E+00
3.5329219384E+00 3.8334685519E+00 2.2207210892E+00
1.0097267707E+01 1.1428658723E+00 2.2207210892E+00
2.8005152078E-15 8.7662612209E+00 2.2207210892E+00
7.5918049135E+00 4.3831306104E+00 6.6621632677E+00
xred 2.9153200399E-01 9.1308602809E-01 7.5000000000E-01
6.2155402409E-01 7.0846799601E-01 7.5000000000E-01
9.1308602809E-01 6.2155402409E-01 2.5000000000E-01
8.6913971915E-02 3.7844597591E-01 7.5000000000E-01
3.7844597591E-01 2.9153200399E-01 2.5000000000E-01
7.0846799601E-01 8.6913971915E-02 2.5000000000E-01
3.3333333333E-01 6.6666666667E-01 2.5000000000E-01
6.6666666667E-01 3.3333333333E-01 7.5000000000E-01
znucl 17.00000 57.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
-
- Proc. 0 individual time (sec): cpu= 979.8 wall= 1950.6
================================================================================
Calculation completed.
Delivered 7 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1953.8 wall= 3901.1
- question on abinit get_irreps (fwd), Matthieu Verstraete, 10/02/2006
- Re: [abinit-forum] question on abinit get_irreps (fwd), Xavier Gonze, 10/05/2006
- Re: [abinit-forum] question on abinit get_irreps (fwd), Matthieu Verstraete, 10/06/2006
- Re: [abinit-forum] question on abinit get_irreps (fwd), Xavier Gonze, 10/05/2006
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