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- From: Latévi Max LAWSON DAKU <max.lawson@unige.ch>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Irreps of phonons (get_irreps.py)
- Date: Tue, 28 Mar 2006 15:21:15 +0200
Dear Matthieu,
Here are the output files you asked for, in ascii.
Please do not hesitate to contact me if you need
something else.
All the best,
Max
Matthieu Verstraete wrote:
>
> when I unzip your files I get binary garbage - maybe it was scrambled
> in the mail. could you send me your output files in ascii without
> compression?
>
> Matthieu
>
>
--
***********************************************
Latevi Max LAWSON DAKU
Departement de chimie physique
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet
CH-1211 Geneve 4
Switzerland
Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************
Version 4.6.5 of ANADDB
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2005 ABINIT group .
ANADDB 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 : Mon 27 Mar 2006.
================================================================================
-outvars9: echo values of input variables ----------------------
Miscellaneous information :
eivec 2
asr 2
chneut 1
First list of wavevector (reduced coord.) :
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00
1.000E+00
================================================================================
read the DDB information and perform some checks
-begin at tcpu 0.020 and twall 0.019 sec
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 6.8526572 6.8526572 G(1)= -0.0729644 0.0729644
0.0729644
R(2)= 6.8526572 0.0000000 6.8526572 G(2)= 0.0729644 -0.0729644
0.0729644
R(3)= 6.8526572 6.8526572 0.0000000 G(3)= 0.0729644 0.0729644
-0.0729644
Unit cell volume ucvol= 6.4358662E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Now the whole DDB is in central memory
================================================================================
Dielectric Tensor and Effective Charges
-begin at tcpu 0.034 and twall 0.034 sec
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 -0.000711 0.000000
1 2 0.000731 0.000000
1 3 0.000982 0.000000
2 1 0.000381 0.000000
2 2 -0.001060 0.000000
2 3 0.001854 0.000000
3 1 0.002684 0.000000
3 2 0.001893 0.000000
3 3 0.001204 0.000000
Effective charge tensors after
imposition of the charge neutrality,
and eventual restriction to some part :
atom displacement
1 1 2.103098E+00 -1.047750E-05 -3.834859E-05
1 2 2.835905E-05 2.103137E+00 -1.353346E-04
1 3 -2.275686E-04 -1.396502E-04 2.102886E+00
2 1 2.103134E+00 2.487685E-05 -3.834864E-05
2 2 -6.995247E-06 2.103102E+00 -1.353346E-04
2 3 -2.629228E-04 -1.750045E-04 2.102886E+00
3 1 -2.406004E+00 -1.308880E-03 -1.950600E-03
3 2 -6.561983E-04 -2.405351E+00 -8.198880E-04
3 3 3.155719E-04 -2.103626E-04 -2.404989E+00
4 1 -8.373797E-01 -1.749746E-04 9.582352E-04
4 2 -3.061720E-04 -3.222397E-02 -5.636541E-04
4 3 1.050411E-03 2.382851E-04 -3.166933E-02
5 1 -8.364898E-01 8.923179E-04 7.808227E-04
5 2 -4.863705E-04 -3.258158E-02 -3.862416E-04
5 3 -9.243326E-04 -1.559047E-03 -3.184674E-02
6 1 -3.145655E-02 6.386591E-04 -2.892561E-04
6 2 1.024943E-03 -8.363572E-01 6.838361E-04
6 3 -6.558879E-04 1.546618E-04 -3.184674E-02
7 1 -3.163397E-02 4.612474E-04 -2.892561E-04
7 2 8.475306E-04 -8.365346E-01 6.838361E-04
7 3 -4.784755E-04 3.320743E-04 -3.184674E-02
8 1 -3.163397E-02 -2.613846E-04 4.333757E-04
8 2 -2.225483E-04 -3.159513E-02 3.363904E-04
8 3 5.916023E-04 6.795213E-04 -8.367862E-01
9 1 -3.163397E-02 -2.613846E-04 4.333757E-04
9 2 -2.225483E-04 -3.159513E-02 3.363904E-04
9 3 5.916023E-04 6.795213E-04 -8.367862E-01
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Treat the first list of vectors
-begin at tcpu 0.037 and twall 0.037 sec
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-5.853959E-08 -5.578361E-08 -3.797877E-08 8.418466E-04 8.418710E-04
8.418815E-04 9.017241E-04 9.017283E-04 9.017294E-04 2.082471E-03
2.082809E-03 2.082893E-03 3.691958E-03 3.692042E-03 3.692066E-03
3.757989E-03 3.758005E-03 3.758197E-03 3.909862E-03 3.909898E-03
3.909950E-03 7.220409E-03 7.220431E-03 7.220461E-03 8.071593E-03
8.071596E-03 8.206123E-03
Phonon frequencies in cm-1 :
- -1.284795E-02 -1.224309E-02 -8.335376E-03 1.847640E+02 1.847693E+02
- 1.847716E+02 1.979056E+02 1.979065E+02 1.979067E+02 4.570495E+02
- 4.571237E+02 4.571422E+02 8.102912E+02 8.103096E+02 8.103149E+02
- 8.247832E+02 8.247867E+02 8.248290E+02 8.581154E+02 8.581235E+02
- 8.581349E+02 1.584697E+03 1.584701E+03 1.584708E+03 1.771510E+03
- 1.771511E+03 1.801036E+03
Eigendisplacements
(will be given, for each mode : in cartesian coordinates
for each atom the real part of the displacement vector,
then the imaginary part of the displacement vector)
Mode number 1 Energy -5.853959E-08
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 8.74539406E-04 2.53646482E-04 -1.44920071E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 8.74565002E-04 2.53640674E-04 -1.44916279E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 8.74567469E-04 2.53649973E-04 -1.44916376E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 8.74534126E-04 2.53670846E-04 -1.44908254E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 8.74552579E-04 2.53693521E-04 -1.44937813E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 8.74572356E-04 2.53653144E-04 -1.44908862E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 8.74496291E-04 2.53661668E-04 -1.44937953E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 8.74532843E-04 2.53382658E-04 -1.44916182E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 8.74705055E-04 2.53945722E-04 -1.44915266E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 2 Energy -5.578361E-08
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 8.40386456E-04 -1.46991092E-03 2.49868972E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 8.40365606E-04 -1.46987973E-03 2.49883180E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 8.40380022E-04 -1.46990928E-03 2.49890930E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 8.40377844E-04 -1.46979425E-03 2.50005082E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 8.40387918E-04 -1.47009760E-03 2.49656882E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 8.40182545E-04 -1.46988749E-03 2.49760290E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 8.40659849E-04 -1.46988771E-03 2.49990150E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 8.40300366E-04 -1.46985293E-03 2.49897803E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 8.40504679E-04 -1.47002350E-03 2.49880659E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 3 Energy -3.797877E-08
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 1.20756824E-03 8.39241033E-04 8.75634418E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.20756015E-03 8.39252927E-04 8.75642669E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.20755597E-03 8.39251889E-04 8.75647635E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 1.20755157E-03 8.39379160E-04 8.75550712E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 1.20752307E-03 8.39223785E-04 8.75734965E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 1.20751272E-03 8.39244107E-04 8.75692998E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 1.20769270E-03 8.39223258E-04 8.75670351E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 1.20767215E-03 8.39250692E-04 8.75631646E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 1.20756577E-03 8.39342809E-04 8.75614245E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 4 Energy 8.418466E-04
; 1 1.20619131E-03 1.08298044E-03 1.12648787E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.20590484E-03 1.08213841E-03 1.12569570E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -9.23617326E-04 -8.29056654E-04 -8.62412643E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -8.35658796E-04 -3.64262428E-04 -3.78655724E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -8.35625330E-04 -3.64269397E-04 -3.79084120E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -4.05606287E-04 -7.50105979E-04 -3.78920794E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -4.05916958E-04 -7.50066702E-04 -3.78920822E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -4.05797625E-04 -3.64182844E-04 -7.80284023E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -4.05791628E-04 -3.64296190E-04 -7.80245999E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 5 Energy 8.418710E-04
; 1 1.40303411E-03 -1.25380166E-04 -1.38195094E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.40309642E-03 -1.25445770E-04 -1.38227529E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -1.07452494E-03 9.60448078E-05 1.05846259E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -9.72138724E-04 4.22230904E-05 4.65047864E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -9.72183754E-04 4.22720532E-05 4.65046530E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -4.71891379E-04 8.68869981E-05 4.64924365E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -4.72021230E-04 8.68914325E-05 4.65062237E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -4.72192585E-04 4.23192188E-05 9.57634900E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -4.72127655E-04 4.19330090E-05 9.57635325E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 6 Energy 8.418815E-04
; 1 6.86612292E-04 -1.64529120E-03 8.46140063E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 6.86604118E-04 -1.64526123E-03 8.46470238E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -5.25818304E-04 1.25999252E-03 -6.48132840E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -4.75732374E-04 5.53470661E-04 -2.84853416E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -4.75723067E-04 5.53679031E-04 -2.84452658E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -2.30915845E-04 1.13994819E-03 -2.84725241E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -2.31193335E-04 1.13996355E-03 -2.84911494E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -2.30863856E-04 5.53386407E-04 -5.86382252E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -2.31008654E-04 5.53582139E-04 -5.86389739E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 7 Energy 9.017241E-04
; 1 1.33289363E-03 1.64089815E-03 1.53557110E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -1.33345243E-03 -1.64149633E-03 -1.53590173E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 3.15894943E-04 3.37733606E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -3.15724843E-04 -3.37651613E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 3.16176775E-04 0.00000000E+00 2.74238407E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -3.15939606E-04 0.00000000E+00 -2.74188230E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 3.37680962E-04 2.74390244E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -3.37488410E-04 -2.74200312E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 8 Energy 9.017283E-04
; 1 2.24624284E-03 -9.06752329E-04 -9.80732159E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -2.24602999E-03 9.06990055E-04 9.80716145E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -2.01545008E-04 -1.86257981E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 2.01418290E-04 1.86288609E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -2.02059515E-04 0.00000000E+00 4.61933341E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 2.02025069E-04 0.00000000E+00 -4.61981381E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -1.86893448E-04 4.62228276E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 1.86829748E-04 -4.62274903E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 9 Energy 9.017294E-04
; 1 8.29619176E-05 -1.82033683E-03 1.87332342E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -8.29940718E-05 1.82022407E-03 -1.87317298E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 3.85448366E-04 -3.74613199E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -3.85446735E-04 3.74652081E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 3.85282589E-04 0.00000000E+00 1.67742478E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -3.85305117E-04 0.00000000E+00 -1.67930382E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -3.74330761E-04 1.73584891E-05 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 3.74314004E-04 -1.73469765E-05 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 10 Energy 2.082471E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 6.28952379E-03 -6.36830864E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -6.29120172E-03 6.37109945E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -6.29012666E-03 0.00000000E+00 7.47658917E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 6.29220266E-03 0.00000000E+00 -7.47819268E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 6.36914499E-03 -7.47725231E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -6.37046269E-03 7.47907361E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 11 Energy 2.082809E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -9.75070604E-03 -5.11600770E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 9.75118738E-03 5.11506410E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 9.75248916E-03 0.00000000E+00 3.84435553E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -9.75313142E-03 0.00000000E+00 -3.84427746E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 5.11662179E-03 -3.84665986E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -5.11712619E-03 3.84777992E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 12 Energy 2.082893E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 1.18031689E-03 -8.32558877E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -1.18116939E-03 8.32738634E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -1.17929064E-03 0.00000000E+00 -8.08402285E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 1.17816934E-03 0.00000000E+00 8.08487051E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 8.32442126E-03 8.08407619E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -8.32492859E-03 -8.08463465E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 13 Energy 3.691958E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 3.44822071E-03 -5.18690860E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 3.44082141E-03 -5.21205263E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -9.85393075E-03 0.00000000E+00 5.20826523E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -9.85784688E-03 0.00000000E+00 5.20352962E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 9.86616747E-03 -3.45287013E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 9.83799632E-03 -3.45397075E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 14 Energy 3.692042E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -1.08714422E-02 -3.82312302E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -1.08624052E-02 -3.84034560E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -1.79197093E-03 0.00000000E+00 3.84072099E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -1.78283970E-03 0.00000000E+00 3.85442383E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 1.77543025E-03 1.08672689E-02 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 1.75937534E-03 1.08798606E-02 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 15 Energy 3.692066E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -2.45603624E-03 9.70378067E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -2.46579187E-03 9.72380943E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -5.97425560E-03 0.00000000E+00 -9.70843025E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -5.98610025E-03 0.00000000E+00 -9.69762880E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 5.97613394E-03 2.43577972E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 5.99816606E-03 2.44590806E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 16 Energy 3.757989E-03
; 1 5.66832293E-05 4.79215531E-05 -9.49987518E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -5.66976029E-05 -4.79697796E-05 9.50108678E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 9.18415620E-03 -4.64508327E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -9.17999753E-03 4.61945377E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 9.18267299E-03 0.00000000E+00 -5.46660936E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -9.17775128E-03 0.00000000E+00 5.48900421E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -4.63602842E-03 -5.47653358E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 4.63360193E-03 5.48124661E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 17 Energy 3.758005E-03
; 1 7.94350358E-05 -9.06329707E-05 1.74801208E-06
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -7.95655784E-05 9.06480075E-05 -1.63316886E-06
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -1.57176366E-04 8.76631012E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 1.67852543E-04 -8.75278847E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -1.52458213E-04 0.00000000E+00 -7.69974611E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 1.77091051E-04 0.00000000E+00 7.66803456E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 8.75736238E-03 -7.68887920E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -8.76041751E-03 7.67432700E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 18 Energy 3.758197E-03
; 1 7.07149567E-05 6.34169567E-05 7.41598549E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -7.07721505E-05 -6.34515332E-05 -7.42888441E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -7.16594835E-03 -6.13307653E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 7.18111442E-03 6.12741765E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -7.17574957E-03 0.00000000E+00 -6.82386030E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 7.17013373E-03 0.00000000E+00 6.84995453E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -6.12318309E-03 -6.84079208E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 6.13783641E-03 6.83163941E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 19 Energy 3.909862E-03
; 1 1.14915882E-04 7.18243185E-05 3.63744777E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.14813262E-04 7.18107682E-05 3.63553614E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 2.75507044E-04 1.72261523E-04 8.72297259E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 4.84365775E-04 -5.89507611E-03 -2.98456576E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 4.84786630E-04 -5.89275236E-03 -2.98362852E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -9.42992418E-03 3.02766394E-04 -2.99273024E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -9.42683885E-03 3.03237494E-04 -2.98379317E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -9.43654516E-03 -5.90612153E-03 1.53194539E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -9.43507084E-03 -5.89562082E-03 1.53607067E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 20 Energy 3.909898E-03
; 1 7.82311457E-05 -8.45618592E-05 -8.01328996E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 7.81724860E-05 -8.44398586E-05 -8.01030115E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.87554864E-04 -2.02671780E-04 -1.92170064E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 3.30255862E-04 6.95013438E-03 6.59414818E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 3.29934819E-04 6.94761327E-03 6.58061876E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -6.42082457E-03 -3.56486148E-04 6.56861480E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -6.42267600E-03 -3.56599766E-04 6.57305452E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -6.41495014E-03 6.92575741E-03 -3.37851365E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -6.42653768E-03 6.93075568E-03 -3.38177886E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 21 Energy 3.909950E-03
; 1 1.91111417E-05 -8.58654925E-05 1.09279216E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.91146409E-05 -8.59036790E-05 1.09194316E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 4.58408457E-05 -2.05991011E-04 2.62003272E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 8.05021708E-05 7.04610923E-03 -8.96707350E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 8.07851407E-05 7.05205696E-03 -8.96083078E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -1.58420451E-03 -3.62550984E-04 -8.97595507E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -1.57581611E-03 -3.62437494E-04 -8.97570112E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -1.56174266E-03 7.05683581E-03 4.60838229E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -1.55714358E-03 7.05504887E-03 4.60962463E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 22 Energy 7.220409E-03
; 1 1.24436904E-05 0.00000000E+00 -1.46117160E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.24455026E-05 0.00000000E+00 -1.46164095E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 2.06003541E-04 1.09051313E-05 -2.41925768E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -1.05868019E-02 -6.18559887E-06 1.39102561E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -1.05870489E-02 -6.18600518E-06 1.38602565E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -1.18201551E-04 -5.59999854E-04 1.38727369E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -1.18319749E-04 -5.61036956E-04 1.38680684E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -1.17992223E-04 -6.40680696E-06 1.24328440E-02
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -1.18112668E-04 -6.11268330E-06 1.24334247E-02
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 23 Energy 7.220431E-03
; 1 9.09189624E-06 -1.53798237E-05 7.05196860E-06
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 9.09552659E-06 -1.53801959E-05 7.05031044E-06
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.50534865E-04 -2.54565848E-04 1.16708180E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -7.73571228E-03 1.46055681E-04 -6.67116436E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -7.73705642E-03 1.45944477E-04 -6.70777516E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -8.65894007E-05 1.30822927E-02 -6.70214591E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -8.62974674E-05 1.30829231E-02 -6.69261195E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -8.62792134E-05 1.46199369E-04 -5.99812322E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -8.62878296E-05 1.46135341E-04 -5.99748276E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 24 Energy 7.220461E-03
; 1 1.14539907E-05 1.14806119E-05 1.02709303E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.14598927E-05 1.14875090E-05 1.02752689E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.89699191E-04 1.90161501E-04 1.70102066E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -9.74872588E-03 -1.08781888E-04 -9.72964604E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -9.74952094E-03 -1.09043372E-04 -9.76869508E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 -1.08734890E-04 -9.77255173E-03 -9.72929784E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 -1.09004589E-04 -9.77341446E-03 -9.75486902E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 -1.08574175E-04 -1.08989684E-04 -8.74171464E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 -1.08794527E-04 -1.09255244E-04 -8.74240605E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 25 Energy 8.071593E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -2.66476250E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 2.66381170E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 0.00000000E+00 -1.01012031E-02 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 0.00000000E+00 1.01013550E-02 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 0.00000000E+00 0.00000000E+00 1.27672824E-02
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 0.00000000E+00 0.00000000E+00 -1.27666154E-02
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 26 Energy 8.071596E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -1.32035151E-02 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 1.32029133E-02 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 0.00000000E+00 8.90962687E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 0.00000000E+00 -8.90835637E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 0.00000000E+00 0.00000000E+00 4.29314643E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 0.00000000E+00 0.00000000E+00 -4.29387896E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 27 Energy 8.206123E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 9.52451391E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -9.52342111E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 6 0.00000000E+00 9.52527525E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 7 0.00000000E+00 -9.52447835E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 8 0.00000000E+00 0.00000000E+00 9.52387731E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 9 0.00000000E+00 0.00000000E+00 -9.52343359E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
Symmetry characters of vibration mode # 1
degenerate with vibration modes # 2 to 3
3.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 0.0 1.0 -1.0 -1.0 0.0 1.0 1.0 1.0
0.0
0.0 1.0 -1.0 0.0 -1.0 1.0 -1.0 -1.0 -3.0 0.0 1.0 1.0 1.0 0.0 0.0
0.0
-1.0 1.0 1.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 -1.0 1.0 0.0 1.0 -1.0 1.0
1.0
Symmetry characters of vibration mode # 4
degenerate with vibration modes # 5 to 6
3.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 0.0 1.0 -1.0 -1.0 0.0 1.0 1.0 1.0
0.0
0.0 1.0 -1.0 0.0 -1.0 1.0 -1.0 -1.0 -3.0 0.0 1.0 1.0 1.0 0.0 0.0
0.0
-1.0 1.0 1.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 -1.0 1.0 0.0 1.0 -1.0 1.0
1.0
Symmetry characters of vibration mode # 7
degenerate with vibration modes # 8 to 9
3.0 0.0 -1.0 -1.0 1.0 0.0 0.0 0.0 -1.0 -1.0 1.0 0.0 -1.0 -1.0 -1.0
0.0
0.0 -1.0 1.0 0.0 1.0 -1.0 1.0 1.0 3.0 0.0 -1.0 -1.0 1.0 0.0 0.0
0.0
-1.0 -1.0 1.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 -1.0 1.0 0.0 1.0 -1.0 1.0
1.0
Symmetry characters of vibration mode # 10
degenerate with vibration modes # 11 to 12
3.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 0.0 1.0 -1.0 -1.0 0.0 1.0 1.0 1.0
0.0
0.0 1.0 -1.0 0.0 -1.0 1.0 -1.0 -1.0 3.0 0.0 -1.0 -1.0 -1.0 0.0 0.0
0.0
1.0 -1.0 -1.0 0.0 1.0 1.0 1.0 0.0 0.0 1.0 -1.0 0.0 -1.0 1.0 -1.0
-1.0
Symmetry characters of vibration mode # 13
degenerate with vibration modes # 14 to 15
3.0 0.0 -1.0 -1.0 1.0 0.0 0.0 0.0 -1.0 -1.0 1.0 0.0 -1.0 -1.0 -1.0
0.0
0.0 -1.0 1.0 0.0 1.0 -1.0 1.0 1.0 -3.0 0.0 1.0 1.0 -1.0 0.0 0.0
0.0
1.0 1.0 -1.0 0.0 1.0 1.0 1.0 0.0 0.0 1.0 -1.0 0.0 -1.0 1.0 -1.0
-1.0
Symmetry characters of vibration mode # 16
degenerate with vibration modes # 17 to 18
3.0 0.0 -1.0 -1.0 1.0 0.0 0.0 0.0 -1.0 -1.0 1.0 0.0 -1.0 -1.0 -1.0
0.0
0.0 -1.0 1.0 0.0 1.0 -1.0 1.0 1.0 3.0 0.0 -1.0 -1.0 1.0 0.0 0.0
0.0
-1.0 -1.0 1.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 -1.0 1.0 0.0 1.0 -1.0 1.0
1.0
Symmetry characters of vibration mode # 19
degenerate with vibration modes # 20 to 21
3.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 0.0 1.0 -1.0 -1.0 0.0 1.0 1.0 1.0
0.0
0.0 1.0 -1.0 0.0 -1.0 1.0 -1.0 -1.0 -3.0 0.0 1.0 1.0 1.0 0.0 0.0
0.0
-1.0 1.0 1.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 -1.0 1.0 0.0 1.0 -1.0 1.0
1.0
Symmetry characters of vibration mode # 22
degenerate with vibration modes # 23 to 24
3.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 0.0 1.0 -1.0 -1.0 0.0 1.0 1.0 1.0
0.0
0.0 1.0 -1.0 0.0 -1.0 1.0 -1.0 -1.0 -3.0 0.0 1.0 1.0 1.0 0.0 0.0
0.0
-1.0 1.0 1.0 0.0 -1.0 -1.0 -1.0 0.0 0.0 -1.0 1.0 0.0 1.0 -1.0 1.0
1.0
Symmetry characters of vibration mode # 25
degenerate with vibration mode # 26
2.0 -1.0 2.0 2.0 0.0 -1.0 -1.0 -1.0 0.0 2.0 0.0 -1.0 0.0 0.0 0.0
-1.0
-1.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 2.0 -1.0 2.0 2.0 0.0 -1.0 -1.0
-1.0
0.0 2.0 0.0 -1.0 0.0 0.0 0.0 -1.0 -1.0 0.0 0.0 -1.0 0.0 0.0 0.0
0.0
Symmetry characters of vibration mode # 27
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0
================================================================================
+Total cpu time 0.052 and wall time 0.052 sec
anaddb : the run completed succesfully.
Version 4.6.5 of ABINIT
(sequential 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 : Tue 10 Jan 2006.
- input file -> Ca2RuH6_phonGamma_444x30.in
- output file -> Ca2RuH6_phonGamma_444x30.out
- root for input files -> Ca2RuH6_phonGamma_444x30i
- root for output files -> Ca2RuH6_phonGamma_444x30o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 4 lnmax = 4 mband = 9 mffmem =
1
P mgfft = 48 mkmem = 10 mpssoang= 4 mpw =
5065
mqgrid = 1201 natom = 9 nfft = 110592 nkpt =
10
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 48 n1xccc = 2501 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 38.936 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.958 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 ixc = 11 lmnmax =
4
lnmax = 4 mband = 9 mffmem = 1 mgfft =
48
P mkmem = 32 mkqmem = 32 mk1mem = 32 mpssoang=
4
mpw = 5065 mqgrid = 1201 natom = 9 nfft =
110592
nkpt = 32 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat =
3
occopt = 1
================================================================================
P This job should need less than 98.160 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 22.260 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 5 ixc = 11 lmnmax =
4
lnmax = 4 mband = 9 mffmem = 1 mgfft =
48
P mkmem = 32 mkqmem = 32 mk1mem = 32 mpssoang=
4
mpw = 5065 mqgrid = 1201 natom = 9 nfft =
110592
nkpt = 32 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat =
3
occopt = 1
================================================================================
P This job should need less than 106.597 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 22.260 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 4.00780000E+01 1.01070000E+02 1.00794000E+00
diemac 2.00000000E+00
diemix 8.00000000E-01
ecut 3.00000000E+01 Hartree
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 5
iscf2 -3
iscf3 5
ixc 11
jdtset 1 2 3
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlen 3.87644827E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem1 10
P mkmem2 32
P mkmem3 32
P mkqmem1 10
P mkqmem2 32
P mkqmem3 32
P mk1mem1 10
P mk1mem2 32
P mk1mem3 32
natom 9
nband1 9
nband2 9
nband3 9
ndtset 3
ngfft 48 48 48
nkpt1 10
nkpt2 32
nkpt3 32
nqpt1 0
nqpt2 1
nqpt3 1
nstep 100
nsym 48
ntypat 3
occ1 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
occ3 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 9
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 0.0000000000E+00 6.8526571553E+00 6.8526571553E+00
6.8526571553E+00 0.0000000000E+00 6.8526571553E+00
6.8526571553E+00 6.8526571553E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0
-1 0 1 0 -1 1 0 0 1 0 0 1 1 0 0 0 1 0
-1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1
1 -1 0 1 0 -1 1 0 0 -1 0 0 -1 0 1 -1 1 0
0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 -1 0 0 -1 1
1 0 -1 1 0 0 1 -1 0 0 -1 1 0 0 1 -1 0 1
0 1 0 0 1 -1 -1 1 0 1 -1 0 0 -1 1 0 -1 0
-1 1 0 -1 0 0 -1 0 1 0 1 -1 -1 1 0 0 1 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
-1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
0 -1 1 -1 0 1 0 0 1 0 1 -1 0 1 0 -1 1 0
1 0 -1 0 1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0
1 0 -1 1 -1 0 1 0 0 -1 0 1 0 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 0 0 1 0 -1 1 -1 0
0 1 0 1 0 0 0 0 1 0 1 0 -1 1 0 0 1 -1
-1 0 1 -1 0 0 -1 1 0 0 1 -1 0 0 -1 1 0 -1
0 -1 0 0 -1 1 1 -1 0 -1 1 0 0 1 -1 0 1 0
1 -1 0 1 0 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 1 2 3 3 3 3 3 3
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 1.8131350000E+00 1.8131350000E+00 1.8131350000E+00
1.8131350000E+00 1.8131350000E+00 5.4394050000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7213903690E+00 0.0000000000E+00 0.0000000000E+00
-1.7213903690E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.7213903690E+00 0.0000000000E+00
0.0000000000E+00 -1.7213903690E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.7213903690E+00
0.0000000000E+00 0.0000000000E+00 -1.7213903690E+00
xcart 3.4263285776E+00 3.4263285776E+00 3.4263285776E+00
3.4263285776E+00 3.4263285776E+00 1.0278985733E+01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.2529563516E+00 0.0000000000E+00 0.0000000000E+00
-3.2529563516E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.2529563516E+00 0.0000000000E+00
0.0000000000E+00 -3.2529563516E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.2529563516E+00
0.0000000000E+00 0.0000000000E+00 -3.2529563516E+00
xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 -2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.3735000000E-01 2.3735000000E-01 2.3735000000E-01
2.3735000000E-01 -2.3735000000E-01 -2.3735000000E-01
2.3735000000E-01 -2.3735000000E-01 2.3735000000E-01
-2.3735000000E-01 2.3735000000E-01 -2.3735000000E-01
2.3735000000E-01 2.3735000000E-01 -2.3735000000E-01
-2.3735000000E-01 -2.3735000000E-01 2.3735000000E-01
znucl 20.00000 44.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 6.8526572 6.8526572 G(1)= -0.0729644 0.0729644
0.0729644
R(2)= 6.8526572 0.0000000 6.8526572 G(2)= 0.0729644 -0.0729644
0.0729644
R(3)= 6.8526572 6.8526572 0.0000000 G(3)= 0.0729644 0.0729644
-0.0729644
Unit cell volume ucvol= 6.4358662E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.00882
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 20-Ca.GGA.fhi
- pspatm: opening atomic psp file 20-Ca.GGA.fhi
calcium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 0 local
20.00000 2.00000 21106 znucl, zion, pspdat
6 11 3 0 511 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
6.74400000000000 1.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 64.62047935
--- l ekb(1:nproj) -->
1 27.743229
2 -4.090586
3 -1.169802
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is 44-Ru.GGA.fhi
- pspatm: opening atomic psp file 44-Ru.GGA.fhi
ruthenium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 1 local
44.00000 8.00000 11001 znucl, zion, pspdat
6 11 3 1 543 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 88.68153230
--- l ekb(1:nproj) -->
0 -0.413648
2 -4.631334
3 -2.138057
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is 01-H.GGA.fhi
- pspatm: opening atomic psp file 01-H.GGA.fhi
hydrogen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 2 local
1.00000 1.00000 21003 znucl, zion, pspdat
6 11 3 2 387 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 0.06052049
--- l ekb(1:nproj) -->
0 -6.173171
1 -23.886063
3 -5.121104
pspatm: atomic psp has been read and splines computed
3.92914105E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5049 for ikpt= 5
P newkpt: treating 9 bands with npw= 5065 for ikpt= 6
P newkpt: treating 9 bands with npw= 5052 for ikpt= 7
P newkpt: treating 9 bands with npw= 5044 for ikpt= 8
P newkpt: treating 9 bands with npw= 5039 for ikpt= 9
P newkpt: treating 9 bands with npw= 5062 for ikpt= 10
setup2: Arith. and geom. avg. npw (full set) are 5050.969 5050.955
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -20.503879778890 -2.050E+01 1.461E+00 1.872E+03 1.569E-01
1.569E-01
ETOT 2 -19.331858783458 1.172E+00 1.027E+00 2.644E+04 4.919E-01
3.350E-01
ETOT 3 -20.812642849875 -1.481E+00 2.643E-02 1.507E+04 5.734E-02
2.776E-01
ETOT 4 -21.215563389442 -4.029E-01 6.046E-03 1.241E+04 2.773E-02
2.499E-01
ETOT 5 -21.289504267208 -7.394E-02 4.693E-04 1.188E+04 9.614E-04
2.489E-01
ETOT 6 -21.840627814037 -5.511E-01 3.035E-02 6.448E+03 4.599E-01
2.110E-01
ETOT 7 -23.087204365329 -1.247E+00 1.356E-01 4.374E+01 2.226E-01
1.159E-02
ETOT 8 -23.120628227859 -3.342E-02 5.724E-03 4.978E+01 1.866E-03
9.727E-03
ETOT 9 -23.040422180382 8.021E-02 1.043E-02 6.226E+02 7.483E-02
6.510E-02
ETOT 10 -23.122400493110 -8.198E-02 4.056E-03 2.627E+01 7.192E-02
6.814E-03
ETOT 11 -23.121398737755 1.002E-03 1.875E-03 5.728E+01 6.394E-03
1.321E-02
ETOT 12 -23.122929706066 -1.531E-03 5.150E-05 3.274E+01 1.624E-03
1.158E-02
ETOT 13 -23.126045297531 -3.116E-03 7.415E-05 7.436E+00 8.809E-03
2.776E-03
ETOT 14 -23.126487980835 -4.427E-04 2.434E-05 4.050E+00 1.744E-03
1.031E-03
ETOT 15 -23.126602920171 -1.149E-04 1.395E-05 2.054E+00 2.855E-03
1.824E-03
ETOT 16 -23.126731084613 -1.282E-04 2.790E-06 1.051E+00 1.548E-03
2.765E-04
ETOT 17 -23.126773090237 -4.201E-05 2.689E-06 4.168E-01 9.174E-04
6.409E-04
ETOT 18 -23.126770854724 2.236E-06 6.767E-07 4.990E-01 2.435E-04
3.974E-04
ETOT 19 -23.126799529110 -2.867E-05 3.295E-07 1.427E-01 4.190E-04
2.163E-05
ETOT 20 -23.126799526254 2.856E-09 9.176E-07 4.798E-02 1.712E-04
1.496E-04
ETOT 21 -23.126804129997 -4.604E-06 1.473E-07 2.161E-02 2.842E-04
1.346E-04
ETOT 22 -23.126804785796 -6.558E-07 2.672E-08 1.710E-02 1.975E-05
1.543E-04
ETOT 23 -23.126805495433 -7.096E-07 9.354E-08 6.844E-03 1.213E-04
3.299E-05
ETOT 24 -23.126805643625 -1.482E-07 5.715E-08 2.897E-03 1.240E-04
9.102E-05
ETOT 25 -23.126805687362 -4.374E-08 2.768E-09 3.406E-03 5.325E-05
3.776E-05
ETOT 26 -23.126805868484 -1.811E-07 2.733E-09 1.313E-03 6.770E-05
2.994E-05
ETOT 27 -23.126805902161 -3.368E-08 8.027E-09 3.437E-04 4.172E-05
1.178E-05
ETOT 28 -23.126805921614 -1.945E-08 7.838E-10 1.570E-04 7.659E-06
4.119E-06
ETOT 29 -23.126805929524 -7.911E-09 4.063E-10 4.289E-06 2.425E-06
6.544E-06
ETOT 30 -23.126805928959 5.650E-10 1.543E-10 1.889E-05 4.495E-06
2.048E-06
ETOT 31 -23.126805930229 -1.269E-09 6.780E-11 5.447E-06 3.169E-06
5.218E-06
ETOT 32 -23.126805929396 8.333E-10 1.124E-10 1.054E-05 3.099E-06
8.317E-06
ETOT 33 -23.126805929936 -5.409E-10 1.494E-11 8.188E-06 1.946E-06
6.371E-06
ETOT 34 -23.126805928931 1.005E-09 1.021E-11 1.478E-05 2.908E-06
9.279E-06
ETOT 35 -23.126805930266 -1.335E-09 5.460E-12 3.513E-06 4.876E-06
4.402E-06
ETOT 36 -23.126805930442 -1.758E-10 6.142E-13 1.709E-06 1.886E-06
2.517E-06
ETOT 37 -23.126805930467 -2.537E-11 1.625E-13 1.306E-06 9.609E-07
1.556E-06
ETOT 38 -23.126805930500 -3.263E-11 9.323E-14 8.627E-07 1.073E-07
1.663E-06
ETOT 39 -23.126805930518 -1.817E-11 8.436E-14 5.777E-07 2.219E-08
1.685E-06
ETOT 40 -23.126805930529 -1.088E-11 6.140E-14 3.868E-07 6.476E-08
1.620E-06
ETOT 41 -23.126805930547 -1.855E-11 5.582E-13 1.474E-08 2.016E-07
1.419E-06
ETOT 42 -23.126805930549 -1.453E-12 3.800E-14 7.620E-09 1.810E-07
1.238E-06
ETOT 43 -23.126805930549 -1.421E-13 2.282E-15 7.251E-09 1.246E-08
1.225E-06
ETOT 44 -23.126805930549 -3.126E-13 5.495E-15 1.023E-09 6.437E-08
1.290E-06
ETOT 45 -23.126805930550 -2.665E-13 1.374E-16 1.399E-09 2.009E-08
1.270E-06
ETOT 46 -23.126805930550 -2.380E-13 8.546E-17 8.067E-10 1.304E-08
1.256E-06
ETOT 47 -23.126805930550 -3.730E-13 1.279E-15 1.996E-11 2.043E-08
1.236E-06
ETOT 48 -23.126805930550 5.862E-13 4.956E-17 7.379E-12 2.381E-09
1.238E-06
ETOT 49 -23.126805930550 -9.592E-14 1.584E-17 1.636E-11 5.984E-09
1.244E-06
ETOT 50 -23.126805930549 2.913E-13 6.345E-18 3.689E-11 5.823E-09
1.250E-06
ETOT 51 -23.126805930549 -8.527E-14 5.073E-18 1.720E-11 5.758E-09
1.244E-06
ETOT 52 -23.126805930550 -3.517E-13 6.079E-18 9.524E-12 5.148E-09
1.239E-06
ETOT 53 -23.126805930550 3.553E-14 5.853E-19 6.653E-12 1.914E-12
1.239E-06
ETOT 54 -23.126805930550 7.816E-14 3.760E-19 4.719E-12 1.277E-10
1.239E-06
ETOT 55 -23.126805930549 4.121E-13 2.556E-19 3.353E-12 7.853E-11
1.239E-06
ETOT 56 -23.126805930549 0.000E+00 2.364E-18 3.342E-13 2.455E-10
1.239E-06
ETOT 57 -23.126805930549 1.563E-13 1.795E-19 1.954E-13 5.462E-10
1.239E-06
ETOT 58 -23.126805930550 -5.791E-13 3.375E-20 1.058E-13 2.335E-10
1.238E-06
ETOT 59 -23.126805930549 2.771E-13 3.146E-21 7.578E-14 6.009E-12
1.238E-06
ETOT 60 -23.126805930550 -4.476E-13 1.968E-20 5.658E-15 1.346E-10
1.239E-06
ETOT 61 -23.126805930549 4.015E-13 2.992E-22 1.002E-14 1.476E-11
1.238E-06
ETOT 62 -23.126805930550 -2.522E-13 1.073E-21 5.429E-15 8.563E-11
1.238E-06
ETOT 63 -23.126805930549 3.872E-13 7.886E-22 9.495E-16 3.533E-11
1.238E-06
ETOT 64 -23.126805930549 8.882E-14 7.497E-23 6.257E-16 4.237E-12
1.238E-06
ETOT 65 -23.126805930550 -7.567E-13 4.192E-23 4.227E-16 2.158E-12
1.238E-06
ETOT 66 -23.126805930550 4.370E-13 2.319E-23 2.886E-16 2.272E-12
1.238E-06
ETOT 67 -23.126805930549 3.908E-13 1.696E-23 1.985E-16 2.163E-12
1.238E-06
ETOT 68 -23.126805930550 -3.979E-13 8.086E-23 3.650E-17 6.115E-12
1.238E-06
ETOT 69 -23.126805930550 1.066E-14 3.857E-24 2.494E-17 1.336E-12
1.238E-06
ETOT 70 -23.126805930549 1.315E-13 3.906E-24 1.181E-17 1.541E-12
1.238E-06
ETOT 71 -23.126805930550 -2.167E-13 5.155E-25 8.031E-18 1.375E-12
1.238E-06
ETOT 72 -23.126805930550 -1.386E-13 9.591E-25 1.858E-18 5.786E-13
1.238E-06
ETOT 73 -23.126805930550 1.457E-13 1.296E-25 1.115E-18 5.559E-13
1.238E-06
ETOT 74 -23.126805930550 -8.882E-14 1.198E-25 6.958E-19 3.531E-13
1.238E-06
At SCF step 74 vres2 = 6.96E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.75886854E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.75886854E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.75886854E-06 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.4577E-26; max= 1.1976E-25
0.1250 0.1250 0.1250 1 3.42659E-26 kpt; spin; max resid(k); each
band:
1.28E-28 1.56E-26 6.85E-27 1.15E-26 2.10E-26 3.43E-26 1.69E-27 6.11E-28
1.07E-27
0.3750 0.1250 0.1250 1 8.61353E-26 kpt; spin; max resid(k); each
band:
1.26E-27 5.59E-27 2.88E-27 4.39E-26 8.61E-26 3.51E-26 5.12E-27 1.65E-27
6.99E-27
-0.3750 0.1250 0.1250 1 7.16155E-26 kpt; spin; max resid(k); each
band:
1.17E-26 2.73E-26 2.14E-27 1.86E-26 7.16E-26 5.67E-26 8.21E-27 7.17E-27
3.48E-27
-0.1250 0.1250 0.1250 1 9.59829E-26 kpt; spin; max resid(k); each
band:
6.32E-28 5.53E-27 1.40E-26 8.27E-26 5.65E-26 9.60E-26 2.84E-27 2.79E-27
5.53E-27
0.3750 0.3750 0.1250 1 1.19764E-25 kpt; spin; max resid(k); each
band:
4.86E-27 1.21E-26 3.56E-27 1.05E-25 1.20E-25 5.99E-26 1.18E-26 4.52E-27
2.79E-27
-0.3750 0.3750 0.1250 1 6.66486E-26 kpt; spin; max resid(k); each
band:
1.94E-26 6.66E-26 1.29E-26 3.50E-26 4.80E-26 4.11E-26 1.27E-26 2.47E-26
2.65E-27
-0.1250 0.3750 0.1250 1 6.74081E-26 kpt; spin; max resid(k); each
band:
1.51E-26 1.60E-26 2.97E-27 3.22E-26 6.74E-26 5.94E-26 1.07E-26 1.33E-26
3.98E-27
-0.3750 -0.3750 0.1250 1 1.07830E-25 kpt; spin; max resid(k); each
band:
1.00E-26 1.08E-25 1.10E-27 3.91E-26 2.10E-26 1.98E-26 2.39E-26 5.47E-27
7.25E-27
0.3750 0.3750 0.3750 1 8.18173E-26 kpt; spin; max resid(k); each
band:
2.42E-27 2.40E-27 3.32E-27 5.70E-26 7.55E-26 8.18E-26 2.62E-27 5.92E-27
4.75E-27
-0.3750 0.3750 0.3750 1 4.06122E-26 kpt; spin; max resid(k); each
band:
8.44E-27 3.59E-26 5.51E-27 2.25E-26 4.06E-26 3.97E-26 1.28E-26 3.42E-27
8.75E-27
reduced coordinates (array xred) for 9 atoms
0.250000000000 0.250000000000 0.250000000000
0.750000000000 0.750000000000 -0.250000000000
0.000000000000 0.000000000000 0.000000000000
-0.237350000000 0.237350000000 0.237350000000
0.237350000000 -0.237350000000 -0.237350000000
0.237350000000 -0.237350000000 0.237350000000
-0.237350000000 0.237350000000 -0.237350000000
0.237350000000 0.237350000000 -0.237350000000
-0.237350000000 -0.237350000000 0.237350000000
rms dE/dt= 5.6573E-06; max dE/dt= 8.4860E-06; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000008486008 0.000008486008
5 0.000000000000 -0.000008486008 -0.000008486008
6 0.000008486008 0.000000000000 0.000008486008
7 -0.000008486008 0.000000000000 -0.000008486008
8 0.000008486008 0.000008486008 0.000000000000
9 -0.000008486008 -0.000008486008 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.81313500000000 1.81313500000000 1.81313500000000
2 1.81313500000000 1.81313500000000 5.43940500000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 1.72139036900000 0.00000000000000 0.00000000000000
5 -1.72139036900000 0.00000000000000 0.00000000000000
6 0.00000000000000 1.72139036900000 0.00000000000000
7 0.00000000000000 -1.72139036900000 0.00000000000000
8 0.00000000000000 0.00000000000000 1.72139036900000
9 0.00000000000000 0.00000000000000 -1.72139036900000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 -0.00000123835288 0.00000000000000 0.00000000000000
5 0.00000123835288 0.00000000000000 0.00000000000000
6 0.00000000000000 -0.00000123835288 0.00000000000000
7 0.00000000000000 0.00000123835288 0.00000000000000
8 0.00000000000000 0.00000000000000 -0.00000123835288
9 0.00000000000000 0.00000000000000 0.00000123835288
frms,max,avg= 5.8376515E-07 1.2383529E-06 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
3 0.00000000000000 0.00000000000000 0.00000000000000
4 -0.00006367866135 0.00000000000000 0.00000000000000
5 0.00006367866135 0.00000000000000 0.00000000000000
6 0.00000000000000 -0.00006367866135 0.00000000000000
7 0.00000000000000 0.00006367866135 0.00000000000000
8 0.00000000000000 0.00000000000000 -0.00006367866135
9 0.00000000000000 0.00000000000000 0.00006367866135
frms,max,avg= 3.0018409E-05 6.3678661E-05 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177210800 0.529177210800 0.529177210800 angstroms
Fermi (or HOMO) energy (hartree) = -0.23473 Average Vxc (hartree)=
-0.33206
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 9, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced
coord)
-0.46116 -0.35466 -0.35466 -0.31127 -0.30004 -0.30004 -0.24096
-0.23987
-0.23987
kpt# 2, nband= 9, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced
coord)
-0.43772 -0.36031 -0.35977 -0.33186 -0.29963 -0.28345 -0.24248
-0.23934
-0.23843
kpt# 3, nband= 9, wtk= 0.09375, kpt= -0.3750 0.1250 0.1250 (reduced
coord)
-0.41260 -0.37547 -0.35728 -0.35272 -0.28768 -0.28120 -0.24222
-0.23856
-0.23781
kpt# 4, nband= 9, wtk= 0.09375, kpt= -0.1250 0.1250 0.1250 (reduced
coord)
-0.44900 -0.36263 -0.35186 -0.31948 -0.29855 -0.29492 -0.24420
-0.23872
-0.23842
kpt# 5, nband= 9, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced
coord)
-0.42716 -0.37343 -0.34773 -0.32656 -0.29892 -0.29636 -0.24918
-0.23643
-0.23642
kpt# 6, nband= 9, wtk= 0.18750, kpt= -0.3750 0.3750 0.1250 (reduced
coord)
-0.39890 -0.38235 -0.35152 -0.33486 -0.31641 -0.28861 -0.24408
-0.23751
-0.23481
kpt# 7, nband= 9, wtk= 0.18750, kpt= -0.1250 0.3750 0.1250 (reduced
coord)
-0.41799 -0.37367 -0.35567 -0.33533 -0.30500 -0.28327 -0.24304
-0.23813
-0.23690
kpt# 8, nband= 9, wtk= 0.09375, kpt= -0.3750 -0.3750 0.1250 (reduced
coord)
-0.40462 -0.37882 -0.34467 -0.33964 -0.30493 -0.29472 -0.25268
-0.23504
-0.23473
kpt# 9, nband= 9, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced
coord)
-0.42778 -0.35873 -0.35873 -0.35667 -0.28259 -0.28259 -0.24373
-0.23860
-0.23860
kpt# 10, nband= 9, wtk= 0.09375, kpt= -0.3750 0.3750 0.3750 (reduced
coord)
-0.40440 -0.38076 -0.35627 -0.33784 -0.31168 -0.28007 -0.24166
-0.23743
-0.23727
,Min el dens= 2.3616E-04 el/bohr^3 at reduced coord. 0.2500 0.2500 0.2500
, next min= 2.3616E-04 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
,Max el dens= 3.8055E-01 el/bohr^3 at reduced coord. 0.9583 0.9583 0.9583
, next max= 3.8055E-01 el/bohr^3 at reduced coord. 0.1250 0.9583 0.9583
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 1.96146438350505E+01
Hartree energy = 7.15673388616098E+00
XC energy = -8.16482107805720E+00
Ewald energy = -1.67405332693116E+01
PspCore energy = 6.10506948666050E+00
Loc. psp. energy= -1.27188933362258E+01
NL psp energy= -1.83790054548271E+01
>>>>>>>>> Etotal= -2.31268059305497E+01
Other information on the energy :
Total energy(eV)= -6.29312408433068E+02 ; Band energy (Ha)=
-5.5810120905E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.75886854E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.75886854E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.75886854E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.1748E-02
GPa]
- sigma(1 1)= 5.17476923E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.17476923E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.17476923E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 6.8526572 6.8526572 G(1)= -0.0729644 0.0729644
0.0729644
R(2)= 6.8526572 0.0000000 6.8526572 G(2)= 0.0729644 -0.0729644
0.0729644
R(3)= 6.8526572 6.8526572 0.0000000 G(3)= 0.0729644 0.0729644
-0.0729644
Unit cell volume ucvol= 6.4358662E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.00882
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 10
2) idir= 2 ipert= 10
3) idir= 3 ipert= 10
================================================================================
--------------------------------------------------------------------------------
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
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5047 for ikpt= 5
P newkpt: treating 9 bands with npw= 5049 for ikpt= 6
P newkpt: treating 9 bands with npw= 5065 for ikpt= 7
P newkpt: treating 9 bands with npw= 5052 for ikpt= 8
P newkpt: treating 9 bands with npw= 5058 for ikpt= 9
P newkpt: treating 9 bands with npw= 5065 for ikpt= 10
P newkpt: treating 9 bands with npw= 5044 for ikpt= 11
P newkpt: treating 9 bands with npw= 5052 for ikpt= 12
P newkpt: treating 9 bands with npw= 5029 for ikpt= 13
P newkpt: treating 9 bands with npw= 5052 for ikpt= 14
P newkpt: treating 9 bands with npw= 5052 for ikpt= 15
P newkpt: treating 9 bands with npw= 5029 for ikpt= 16
P newkpt: treating 9 bands with npw= 5047 for ikpt= 17
P newkpt: treating 9 bands with npw= 5049 for ikpt= 18
P newkpt: treating 9 bands with npw= 5065 for ikpt= 19
P newkpt: treating 9 bands with npw= 5052 for ikpt= 20
P newkpt: treating 9 bands with npw= 5049 for ikpt= 21
P newkpt: treating 9 bands with npw= 5039 for ikpt= 22
P newkpt: treating 9 bands with npw= 5062 for ikpt= 23
P newkpt: treating 9 bands with npw= 5044 for ikpt= 24
P newkpt: treating 9 bands with npw= 5065 for ikpt= 25
P newkpt: treating 9 bands with npw= 5062 for ikpt= 26
P newkpt: treating 9 bands with npw= 5062 for ikpt= 27
P newkpt: treating 9 bands with npw= 5065 for ikpt= 28
P newkpt: treating 9 bands with npw= 5052 for ikpt= 29
P newkpt: treating 9 bands with npw= 5044 for ikpt= 30
P newkpt: treating 9 bands with npw= 5065 for ikpt= 31
P newkpt: treating 9 bands with npw= 5058 for ikpt= 32
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -16.130704864665 -1.613E+01 7.972E-01 0.000E+00
ETOT 2 -17.195099341611 -1.064E+00 1.277E-01 0.000E+00
ETOT 3 -17.394399941084 -1.993E-01 3.024E-02 0.000E+00
ETOT 4 -17.449301098556 -5.490E-02 9.889E-03 0.000E+00
ETOT 5 -17.466130190219 -1.683E-02 3.838E-03 0.000E+00
ETOT 6 -17.471583495056 -5.453E-03 1.642E-03 0.000E+00
ETOT 7 -17.473421348336 -1.838E-03 5.052E-04 0.000E+00
ETOT 8 -17.474061905147 -6.406E-04 2.795E-04 0.000E+00
ETOT 9 -17.474291336728 -2.294E-04 9.129E-05 0.000E+00
ETOT 10 -17.474375665215 -8.433E-05 4.810E-05 0.000E+00
ETOT 11 -17.474407319727 -3.165E-05 1.730E-05 0.000E+00
ETOT 12 -17.474419449057 -1.213E-05 8.507E-06 0.000E+00
ETOT 13 -17.474424174937 -4.726E-06 3.387E-06 0.000E+00
ETOT 14 -17.474426046753 -1.872E-06 1.588E-06 0.000E+00
ETOT 15 -17.474426798080 -7.513E-07 6.758E-07 0.000E+00
ETOT 16 -17.474427103692 -3.056E-07 3.013E-07 0.000E+00
ETOT 17 -17.474427229373 -1.257E-07 1.363E-07 0.000E+00
ETOT 18 -17.474427281637 -5.226E-08 5.799E-08 0.000E+00
ETOT 19 -17.474427303573 -2.194E-08 2.769E-08 0.000E+00
ETOT 20 -17.474427312868 -9.296E-09 1.129E-08 0.000E+00
ETOT 21 -17.474427316840 -3.971E-09 5.645E-09 0.000E+00
ETOT 22 -17.474427318551 -1.711E-09 2.220E-09 0.000E+00
ETOT 23 -17.474427319294 -7.428E-10 1.154E-09 0.000E+00
ETOT 24 -17.474427319619 -3.248E-10 4.397E-10 0.000E+00
ETOT 25 -17.474427319762 -1.431E-10 2.362E-10 0.000E+00
ETOT 26 -17.474427319825 -6.344E-11 8.765E-11 0.000E+00
ETOT 27 -17.474427319853 -2.834E-11 4.841E-11 0.000E+00
ETOT 28 -17.474427319866 -1.274E-11 1.756E-11 0.000E+00
ETOT 29 -17.474427319872 -5.659E-12 9.932E-12 0.000E+00
ETOT 30 -17.474427319875 -2.679E-12 4.119E-12 0.000E+00
ETOT 31 -17.474427319876 -1.137E-12 2.039E-12 0.000E+00
ETOT 32 -17.474427319876 -5.826E-13 1.086E-12 0.000E+00
ETOT 33 -17.474427319876 -2.451E-13 4.188E-13 0.000E+00
ETOT 34 -17.474427319877 -9.592E-14 2.863E-13 0.000E+00
ETOT 35 -17.474427319877 -5.684E-14 8.607E-14 0.000E+00
ETOT 36 -17.474427319877 -7.816E-14 7.553E-14 0.000E+00
ETOT 37 -17.474427319877 1.066E-14 1.770E-14 0.000E+00
ETOT 38 -17.474427319877 -1.421E-14 1.993E-14 0.000E+00
ETOT 39 -17.474427319877 -2.487E-14 3.639E-15 0.000E+00
ETOT 40 -17.474427319877 4.263E-14 5.261E-15 0.000E+00
ETOT 41 -17.474427319877 -6.395E-14 7.487E-16 0.000E+00
ETOT 42 -17.474427319877 6.040E-14 1.389E-15 0.000E+00
ETOT 43 -17.474427319877 2.487E-14 1.541E-16 0.000E+00
ETOT 44 -17.474427319877 -1.208E-13 3.668E-16 0.000E+00
ETOT 45 -17.474427319877 6.395E-14 3.294E-17 0.000E+00
ETOT 46 -17.474427319877 2.132E-14 9.689E-17 0.000E+00
ETOT 47 -17.474427319877 -2.842E-14 8.694E-18 0.000E+00
ETOT 48 -17.474427319877 -2.132E-14 2.560E-17 0.000E+00
ETOT 49 -17.474427319877 2.487E-14 2.295E-18 0.000E+00
ETOT 50 -17.474427319877 -1.066E-14 6.764E-18 0.000E+00
ETOT 51 -17.474427319877 2.132E-14 6.060E-19 0.000E+00
ETOT 52 -17.474427319877 -2.842E-14 1.788E-18 0.000E+00
ETOT 53 -17.474427319877 -7.105E-15 1.600E-19 0.000E+00
ETOT 54 -17.474427319877 0.000E+00 4.725E-19 0.000E+00
ETOT 55 -17.474427319877 2.487E-14 4.227E-20 0.000E+00
ETOT 56 -17.474427319877 2.487E-14 1.249E-19 0.000E+00
ETOT 57 -17.474427319877 -1.776E-14 1.117E-20 0.000E+00
ETOT 58 -17.474427319877 1.066E-14 3.302E-20 0.000E+00
ETOT 59 -17.474427319877 7.105E-15 2.950E-21 0.000E+00
ETOT 60 -17.474427319877 7.105E-15 8.730E-21 0.000E+00
ETOT 61 -17.474427319877 0.000E+00 7.796E-22 0.000E+00
ETOT 62 -17.474427319877 -7.105E-15 2.308E-21 0.000E+00
ETOT 63 -17.474427319877 -1.421E-14 2.060E-22 0.000E+00
ETOT 64 -17.474427319877 3.553E-15 9.983E-23 0.000E+00
At SCF step 64 max residual= 9.98E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.5989E-23; max= 9.9826E-23
0.1250 0.1250 0.1250 1 7.79877E-23 kpt; spin; max resid(k); each
band:
6.52E-23 4.89E-23 7.20E-23 5.82E-23 7.80E-23 5.52E-23 4.62E-23 6.27E-23
4.86E-23
0.3750 0.1250 0.1250 1 9.71244E-23 kpt; spin; max resid(k); each
band:
9.71E-23 6.69E-23 9.63E-23 9.22E-23 7.32E-23 7.08E-23 6.49E-23 6.83E-23
8.38E-23
-0.3750 0.1250 0.1250 1 9.14030E-23 kpt; spin; max resid(k); each
band:
7.28E-23 9.14E-23 1.97E-23 3.57E-23 4.28E-23 4.44E-23 4.39E-23 7.41E-23
8.41E-23
-0.1250 0.1250 0.1250 1 9.72443E-23 kpt; spin; max resid(k); each
band:
7.93E-23 5.53E-23 5.87E-23 9.06E-23 9.72E-23 8.54E-23 6.73E-23 5.68E-23
6.59E-23
0.1250 0.3750 0.1250 1 9.82653E-23 kpt; spin; max resid(k); each
band:
9.83E-23 4.44E-23 3.91E-23 5.57E-23 7.12E-23 7.42E-23 5.10E-23 5.56E-23
7.65E-23
0.3750 0.3750 0.1250 1 9.97881E-23 kpt; spin; max resid(k); each
band:
4.57E-23 5.99E-23 9.62E-23 6.53E-23 3.49E-23 9.98E-23 9.30E-23 9.37E-23
8.87E-23
-0.3750 0.3750 0.1250 1 9.83074E-23 kpt; spin; max resid(k); each
band:
5.61E-23 5.55E-23 9.83E-23 9.58E-23 7.15E-23 5.46E-23 7.30E-23 8.26E-23
8.59E-23
-0.1250 0.3750 0.1250 1 9.74616E-23 kpt; spin; max resid(k); each
band:
7.21E-23 3.65E-23 5.17E-23 9.75E-23 4.18E-23 5.96E-23 5.33E-23 6.78E-23
6.25E-23
0.1250 -0.3750 0.1250 1 9.54532E-23 kpt; spin; max resid(k); each
band:
7.30E-23 5.19E-23 5.51E-23 4.18E-23 5.16E-23 8.72E-23 4.63E-23 9.55E-23
7.07E-23
0.3750 -0.3750 0.1250 1 8.65909E-23 kpt; spin; max resid(k); each
band:
6.07E-23 3.21E-23 2.36E-23 4.17E-23 8.66E-23 5.86E-23 6.36E-23 5.32E-23
7.70E-23
-0.3750 -0.3750 0.1250 1 9.97513E-23 kpt; spin; max resid(k); each
band:
6.78E-23 8.99E-23 3.56E-23 5.14E-23 5.31E-23 9.87E-23 7.11E-23 9.98E-23
5.71E-23
-0.1250 -0.3750 0.1250 1 9.64280E-23 kpt; spin; max resid(k); each
band:
7.80E-23 9.64E-23 3.82E-23 5.24E-23 6.19E-23 4.97E-23 8.72E-23 9.59E-23
8.25E-23
0.1250 -0.1250 0.1250 1 8.34741E-23 kpt; spin; max resid(k); each
band:
5.29E-23 6.88E-23 8.35E-23 6.84E-23 5.52E-23 3.71E-23 4.52E-23 7.89E-23
6.62E-23
0.3750 -0.1250 0.1250 1 7.61244E-23 kpt; spin; max resid(k); each
band:
6.12E-23 6.28E-23 6.20E-23 7.61E-23 5.02E-23 4.51E-23 6.48E-23 4.81E-23
7.11E-23
-0.3750 -0.1250 0.1250 1 7.61263E-23 kpt; spin; max resid(k); each
band:
6.12E-23 6.28E-23 6.20E-23 7.61E-23 5.02E-23 4.51E-23 6.48E-23 4.81E-23
7.11E-23
-0.1250 -0.1250 0.1250 1 8.34681E-23 kpt; spin; max resid(k); each
band:
5.29E-23 6.88E-23 8.35E-23 6.84E-23 5.53E-23 3.71E-23 4.52E-23 7.89E-23
6.62E-23
0.1250 0.1250 0.3750 1 9.82411E-23 kpt; spin; max resid(k); each
band:
9.82E-23 4.44E-23 3.91E-23 5.57E-23 7.12E-23 7.42E-23 5.10E-23 5.55E-23
7.65E-23
0.3750 0.1250 0.3750 1 9.98259E-23 kpt; spin; max resid(k); each
band:
4.57E-23 5.99E-23 9.62E-23 6.53E-23 3.49E-23 9.98E-23 9.30E-23 9.37E-23
8.86E-23
-0.3750 0.1250 0.3750 1 9.83100E-23 kpt; spin; max resid(k); each
band:
5.61E-23 5.55E-23 9.83E-23 9.58E-23 7.15E-23 5.46E-23 7.30E-23 8.26E-23
8.59E-23
-0.1250 0.1250 0.3750 1 9.74557E-23 kpt; spin; max resid(k); each
band:
7.21E-23 3.65E-23 5.17E-23 9.75E-23 4.18E-23 5.96E-23 5.32E-23 6.78E-23
6.25E-23
0.1250 0.3750 0.3750 1 9.35417E-23 kpt; spin; max resid(k); each
band:
6.43E-23 7.52E-23 9.00E-23 9.35E-23 8.72E-23 3.93E-23 4.43E-23 5.46E-23
5.48E-23
0.3750 0.3750 0.3750 1 9.87611E-23 kpt; spin; max resid(k); each
band:
9.22E-23 6.52E-23 5.65E-23 5.96E-23 6.95E-23 9.31E-23 9.78E-23 9.88E-23
6.77E-23
-0.3750 0.3750 0.3750 1 8.84620E-23 kpt; spin; max resid(k); each
band:
5.98E-23 3.89E-23 5.64E-23 3.99E-23 4.91E-23 8.80E-23 6.84E-23 7.56E-23
8.85E-23
-0.1250 0.3750 0.3750 1 8.95987E-23 kpt; spin; max resid(k); each
band:
5.68E-23 4.44E-23 5.79E-23 6.22E-23 3.74E-23 4.22E-23 5.76E-23 6.52E-23
8.96E-23
0.1250 -0.3750 0.3750 1 8.16460E-23 kpt; spin; max resid(k); each
band:
7.35E-23 5.79E-23 6.68E-23 6.73E-23 7.61E-23 3.85E-23 8.16E-23 6.36E-23
6.93E-23
0.3750 -0.3750 0.3750 1 9.57793E-23 kpt; spin; max resid(k); each
band:
8.77E-23 4.67E-23 4.06E-23 7.81E-23 9.58E-23 6.29E-23 8.10E-23 5.60E-23
6.85E-23
-0.3750 -0.3750 0.3750 1 9.57776E-23 kpt; spin; max resid(k); each
band:
8.77E-23 4.67E-23 4.06E-23 7.81E-23 9.58E-23 6.29E-23 8.10E-23 5.60E-23
6.85E-23
-0.1250 -0.3750 0.3750 1 8.16392E-23 kpt; spin; max resid(k); each
band:
7.35E-23 5.79E-23 6.68E-23 6.72E-23 7.61E-23 3.85E-23 8.16E-23 6.36E-23
6.93E-23
0.1250 -0.1250 0.3750 1 9.64388E-23 kpt; spin; max resid(k); each
band:
7.80E-23 9.64E-23 3.82E-23 5.24E-23 6.19E-23 4.97E-23 8.72E-23 9.59E-23
8.25E-23
0.3750 -0.1250 0.3750 1 9.97113E-23 kpt; spin; max resid(k); each
band:
6.78E-23 8.99E-23 3.56E-23 5.14E-23 5.31E-23 9.86E-23 7.11E-23 9.97E-23
5.71E-23
-0.3750 -0.1250 0.3750 1 8.65936E-23 kpt; spin; max resid(k); each
band:
6.07E-23 3.21E-23 2.36E-23 4.17E-23 8.66E-23 5.86E-23 6.36E-23 5.32E-23
7.70E-23
-0.1250 -0.1250 0.3750 1 9.54386E-23 kpt; spin; max resid(k); each
band:
7.30E-23 5.19E-23 5.51E-23 4.18E-23 5.16E-23 8.72E-23 4.63E-23 9.54E-23
7.07E-23
loper3 : ek2= 2.2698935587E+01
f-sum rule ratio= 1.0000594705E+00
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 9, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced
coord)
0.02500 -0.00553 -0.00553 -0.03878 0.01853 0.01853 -0.00410
0.00124
0.00124
kpt# 2, nband= 9, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced
coord)
0.15149 -0.06116 -0.00531 -0.15529 0.05858 0.05884 0.00385
0.00629
0.00067
kpt# 3, nband= 9, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced
coord)
-0.09722 0.07151 0.02157 0.02248 0.01645 -0.04708 -0.01315
0.00206
0.00308
kpt# 4, nband= 9, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced
coord)
-0.11751 0.03133 0.01269 0.15427 -0.06109 -0.06693 0.00840
-0.00294
-0.00664
kpt# 5, nband= 9, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced
coord)
-0.02107 -0.00386 -0.00231 0.09935 -0.08681 -0.00180 0.00411
-0.00178
0.00058
kpt# 6, nband= 9, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced
coord)
0.09908 -0.03758 0.01610 -0.03789 -0.02903 0.00856 -0.01882
0.00904
0.00747
kpt# 7, nband= 9, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced
coord)
0.07457 -0.04517 -0.01890 0.00880 -0.07030 0.03582 0.03688
-0.01568
-0.00005
kpt# 8, nband= 9, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced
coord)
-0.12390 0.06016 0.00897 -0.06893 0.15637 -0.01809 -0.01954
0.00736
-0.01155
kpt# 9, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced
coord)
0.05641 -0.04887 0.00546 0.03501 -0.06862 0.00570 0.00787
0.00294
0.00246
kpt# 10, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced
coord)
0.02720 0.00848 0.04412 0.00842 -0.02571 -0.06062 -0.04173
0.01863
0.00890
kpt# 11, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced
coord)
-0.06202 0.00227 -0.00694 0.05323 0.01303 -0.00372 0.00774
-0.00299
-0.00374
kpt# 12, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced
coord)
-0.02180 0.03321 -0.04932 -0.10622 0.09406 0.06352 0.03462
-0.01468
-0.01613
kpt# 13, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced
coord)
0.07077 -0.04304 0.01525 -0.02611 0.00810 0.00248 -0.01887
0.00813
0.00771
kpt# 14, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced
coord)
0.15258 -0.06464 -0.01329 -0.11566 0.02969 0.02003 0.02450
-0.00880
0.00638
kpt# 15, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced
coord)
-0.15258 0.06464 0.01329 0.11566 -0.02969 -0.02003 -0.02450
0.00880
-0.00638
kpt# 16, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced
coord)
-0.07077 0.04304 -0.01525 0.02611 -0.00810 -0.00248 0.01887
-0.00813
-0.00771
kpt# 17, nband= 9, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced
coord)
-0.02107 -0.00386 -0.00231 0.09935 -0.08681 -0.00180 0.00411
-0.00178
0.00058
kpt# 18, nband= 9, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced
coord)
0.09908 -0.03758 0.01610 -0.03789 -0.02903 0.00856 -0.01882
0.00904
0.00747
kpt# 19, nband= 9, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced
coord)
0.07457 -0.04517 -0.01890 0.00880 -0.07030 0.03582 0.03688
-0.01568
-0.00005
kpt# 20, nband= 9, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced
coord)
-0.12390 0.06016 0.00897 -0.06893 0.15637 -0.01809 -0.01954
0.00736
-0.01155
kpt# 21, nband= 9, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced
coord)
-0.05994 0.04384 -0.05260 -0.05645 0.05189 0.04620 0.05199
-0.01350
-0.01140
kpt# 22, nband= 9, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced
coord)
0.05568 -0.00332 -0.00332 -0.06734 0.01848 0.01848 -0.00152
0.00139
0.00139
kpt# 23, nband= 9, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced
coord)
0.10500 -0.05725 0.03770 0.08287 -0.15392 -0.03205 -0.02877
0.01090
0.02402
kpt# 24, nband= 9, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced
coord)
-0.09010 0.01500 0.03654 0.03854 0.09318 -0.06048 -0.04302
0.00347
-0.00150
kpt# 25, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced
coord)
-0.02568 0.00777 -0.01983 0.03954 -0.01037 -0.00625 0.03244
-0.01884
-0.00008
kpt# 26, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced
coord)
-0.00924 0.00079 -0.00224 -0.08680 0.11159 -0.00264 0.00071
-0.00066
-0.00400
kpt# 27, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced
coord)
0.00924 -0.00079 0.00224 0.08680 -0.11159 0.00264 -0.00071
0.00066
0.00400
kpt# 28, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced
coord)
0.02568 -0.00777 0.01983 -0.03954 0.01037 0.00625 -0.03244
0.01884
0.00008
kpt# 29, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced
coord)
0.02180 -0.03321 0.04932 0.10622 -0.09406 -0.06352 -0.03462
0.01468
0.01613
kpt# 30, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced
coord)
0.06202 -0.00227 0.00694 -0.05323 -0.01303 0.00372 -0.00774
0.00299
0.00374
kpt# 31, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced
coord)
-0.02720 -0.00848 -0.04412 -0.00842 0.02571 0.06062 0.04173
-0.01863
-0.00890
kpt# 32, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced
coord)
-0.05641 0.04887 -0.00546 -0.03501 0.06862 -0.00570 -0.00787
-0.00294
-0.00246
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.56081842E+01 eigvalue= 9.89431557E+00 local=
-7.91135409E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.27002855E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -3.01167183E+01 enl1=
-1.22485691E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.74744273E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1747442732E+02 Ha. Also 2DEtotal= -0.475503360718E+03 eV
( non-var. 2DEtotal : -1.7474427320E+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
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5047 for ikpt= 5
P newkpt: treating 9 bands with npw= 5049 for ikpt= 6
P newkpt: treating 9 bands with npw= 5065 for ikpt= 7
P newkpt: treating 9 bands with npw= 5052 for ikpt= 8
P newkpt: treating 9 bands with npw= 5058 for ikpt= 9
P newkpt: treating 9 bands with npw= 5065 for ikpt= 10
P newkpt: treating 9 bands with npw= 5044 for ikpt= 11
P newkpt: treating 9 bands with npw= 5052 for ikpt= 12
P newkpt: treating 9 bands with npw= 5029 for ikpt= 13
P newkpt: treating 9 bands with npw= 5052 for ikpt= 14
P newkpt: treating 9 bands with npw= 5052 for ikpt= 15
P newkpt: treating 9 bands with npw= 5029 for ikpt= 16
P newkpt: treating 9 bands with npw= 5047 for ikpt= 17
P newkpt: treating 9 bands with npw= 5049 for ikpt= 18
P newkpt: treating 9 bands with npw= 5065 for ikpt= 19
P newkpt: treating 9 bands with npw= 5052 for ikpt= 20
P newkpt: treating 9 bands with npw= 5049 for ikpt= 21
P newkpt: treating 9 bands with npw= 5039 for ikpt= 22
P newkpt: treating 9 bands with npw= 5062 for ikpt= 23
P newkpt: treating 9 bands with npw= 5044 for ikpt= 24
P newkpt: treating 9 bands with npw= 5065 for ikpt= 25
P newkpt: treating 9 bands with npw= 5062 for ikpt= 26
P newkpt: treating 9 bands with npw= 5062 for ikpt= 27
P newkpt: treating 9 bands with npw= 5065 for ikpt= 28
P newkpt: treating 9 bands with npw= 5052 for ikpt= 29
P newkpt: treating 9 bands with npw= 5044 for ikpt= 30
P newkpt: treating 9 bands with npw= 5065 for ikpt= 31
P newkpt: treating 9 bands with npw= 5058 for ikpt= 32
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -16.128962640494 -1.613E+01 7.972E-01 0.000E+00
ETOT 2 -17.195348458771 -1.066E+00 1.277E-01 0.000E+00
ETOT 3 -17.394529578792 -1.992E-01 3.024E-02 0.000E+00
ETOT 4 -17.449354990107 -5.483E-02 9.889E-03 0.000E+00
ETOT 5 -17.466150586868 -1.680E-02 3.838E-03 0.000E+00
ETOT 6 -17.471590596316 -5.440E-03 1.642E-03 0.000E+00
ETOT 7 -17.473423763533 -1.833E-03 5.052E-04 0.000E+00
ETOT 8 -17.474062710527 -6.389E-04 2.795E-04 0.000E+00
ETOT 9 -17.474291603430 -2.289E-04 9.129E-05 0.000E+00
ETOT 10 -17.474375752929 -8.415E-05 4.810E-05 0.000E+00
ETOT 11 -17.474407348538 -3.160E-05 1.730E-05 0.000E+00
ETOT 12 -17.474419458500 -1.211E-05 8.507E-06 0.000E+00
ETOT 13 -17.474424178025 -4.720E-06 3.387E-06 0.000E+00
ETOT 14 -17.474426047754 -1.870E-06 1.588E-06 0.000E+00
ETOT 15 -17.474426798397 -7.506E-07 6.758E-07 0.000E+00
ETOT 16 -17.474427103784 -3.054E-07 3.013E-07 0.000E+00
ETOT 17 -17.474427229392 -1.256E-07 1.363E-07 0.000E+00
ETOT 18 -17.474427281631 -5.224E-08 5.799E-08 0.000E+00
ETOT 19 -17.474427303560 -2.193E-08 2.769E-08 0.000E+00
ETOT 20 -17.474427312853 -9.293E-09 1.129E-08 0.000E+00
ETOT 21 -17.474427316823 -3.971E-09 5.645E-09 0.000E+00
ETOT 22 -17.474427318534 -1.711E-09 2.220E-09 0.000E+00
ETOT 23 -17.474427319277 -7.426E-10 1.154E-09 0.000E+00
ETOT 24 -17.474427319602 -3.249E-10 4.397E-10 0.000E+00
ETOT 25 -17.474427319745 -1.430E-10 2.362E-10 0.000E+00
ETOT 26 -17.474427319808 -6.342E-11 8.765E-11 0.000E+00
ETOT 27 -17.474427319836 -2.838E-11 4.841E-11 0.000E+00
ETOT 28 -17.474427319849 -1.271E-11 1.756E-11 0.000E+00
ETOT 29 -17.474427319855 -5.727E-12 9.932E-12 0.000E+00
ETOT 30 -17.474427319857 -2.593E-12 4.119E-12 0.000E+00
ETOT 31 -17.474427319859 -1.187E-12 2.039E-12 0.000E+00
ETOT 32 -17.474427319859 -5.471E-13 1.086E-12 0.000E+00
ETOT 33 -17.474427319859 -2.274E-13 4.188E-13 0.000E+00
ETOT 34 -17.474427319860 -2.132E-13 2.863E-13 0.000E+00
ETOT 35 -17.474427319860 2.132E-14 8.607E-14 0.000E+00
ETOT 36 -17.474427319860 -1.208E-13 7.553E-14 0.000E+00
ETOT 37 -17.474427319860 7.105E-14 1.770E-14 0.000E+00
ETOT 38 -17.474427319860 -3.553E-14 1.993E-14 0.000E+00
ETOT 39 -17.474427319860 -7.105E-15 3.639E-15 0.000E+00
ETOT 40 -17.474427319860 -4.263E-14 5.261E-15 0.000E+00
ETOT 41 -17.474427319860 4.263E-14 7.487E-16 0.000E+00
ETOT 42 -17.474427319860 -2.842E-14 1.389E-15 0.000E+00
ETOT 43 -17.474427319860 4.263E-14 1.541E-16 0.000E+00
ETOT 44 -17.474427319860 -7.105E-15 3.668E-16 0.000E+00
ETOT 45 -17.474427319860 -2.132E-14 3.294E-17 0.000E+00
ETOT 46 -17.474427319860 0.000E+00 9.689E-17 0.000E+00
ETOT 47 -17.474427319860 2.842E-14 8.694E-18 0.000E+00
ETOT 48 -17.474427319860 -2.842E-14 2.560E-17 0.000E+00
ETOT 49 -17.474427319860 1.066E-14 2.295E-18 0.000E+00
ETOT 50 -17.474427319860 7.105E-15 6.764E-18 0.000E+00
ETOT 51 -17.474427319860 -1.776E-14 6.060E-19 0.000E+00
ETOT 52 -17.474427319860 3.553E-15 1.788E-18 0.000E+00
ETOT 53 -17.474427319860 -3.553E-15 1.600E-19 0.000E+00
ETOT 54 -17.474427319860 4.974E-14 4.725E-19 0.000E+00
ETOT 55 -17.474427319860 -2.842E-14 4.227E-20 0.000E+00
ETOT 56 -17.474427319860 -1.776E-14 1.249E-19 0.000E+00
ETOT 57 -17.474427319860 7.105E-15 1.117E-20 0.000E+00
ETOT 58 -17.474427319860 1.066E-14 3.302E-20 0.000E+00
ETOT 59 -17.474427319860 1.421E-14 2.950E-21 0.000E+00
ETOT 60 -17.474427319860 -2.132E-14 8.730E-21 0.000E+00
ETOT 61 -17.474427319860 -7.105E-15 7.797E-22 0.000E+00
ETOT 62 -17.474427319860 -7.105E-15 2.308E-21 0.000E+00
ETOT 63 -17.474427319860 1.776E-14 2.061E-22 0.000E+00
ETOT 64 -17.474427319860 -1.066E-14 9.981E-23 0.000E+00
At SCF step 64 max residual= 9.98E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.6476E-23; max= 9.9809E-23
0.1250 0.1250 0.1250 1 9.37109E-23 kpt; spin; max resid(k); each
band:
6.52E-23 6.98E-23 6.98E-23 5.82E-23 5.18E-23 5.18E-23 4.62E-23 9.37E-23
9.37E-23
0.3750 0.1250 0.1250 1 9.82595E-23 kpt; spin; max resid(k); each
band:
9.83E-23 4.44E-23 3.91E-23 5.57E-23 7.12E-23 7.42E-23 5.10E-23 5.55E-23
7.65E-23
-0.3750 0.1250 0.1250 1 9.54424E-23 kpt; spin; max resid(k); each
band:
7.30E-23 5.19E-23 5.51E-23 4.18E-23 5.16E-23 8.72E-23 4.63E-23 9.54E-23
7.07E-23
-0.1250 0.1250 0.1250 1 8.34817E-23 kpt; spin; max resid(k); each
band:
5.30E-23 6.88E-23 8.35E-23 6.84E-23 5.52E-23 3.71E-23 4.52E-23 7.89E-23
6.62E-23
0.1250 0.3750 0.1250 1 9.71264E-23 kpt; spin; max resid(k); each
band:
9.71E-23 6.68E-23 9.39E-23 9.22E-23 7.32E-23 9.04E-23 6.49E-23 6.99E-23
8.38E-23
0.3750 0.3750 0.1250 1 9.98094E-23 kpt; spin; max resid(k); each
band:
4.57E-23 5.99E-23 9.62E-23 6.52E-23 3.49E-23 9.98E-23 9.30E-23 9.37E-23
8.86E-23
-0.3750 0.3750 0.1250 1 8.65890E-23 kpt; spin; max resid(k); each
band:
6.07E-23 3.21E-23 2.36E-23 4.17E-23 8.66E-23 5.86E-23 6.36E-23 5.32E-23
7.70E-23
-0.1250 0.3750 0.1250 1 7.61340E-23 kpt; spin; max resid(k); each
band:
6.12E-23 6.28E-23 6.20E-23 7.61E-23 5.02E-23 4.51E-23 6.48E-23 4.81E-23
7.11E-23
0.1250 -0.3750 0.1250 1 9.14081E-23 kpt; spin; max resid(k); each
band:
7.28E-23 9.14E-23 2.00E-23 3.57E-23 4.28E-23 8.63E-23 4.39E-23 7.40E-23
8.42E-23
0.3750 -0.3750 0.1250 1 9.83025E-23 kpt; spin; max resid(k); each
band:
5.61E-23 5.55E-23 9.83E-23 9.58E-23 7.15E-23 5.46E-23 7.30E-23 8.26E-23
8.59E-23
-0.3750 -0.3750 0.1250 1 9.96300E-23 kpt; spin; max resid(k); each
band:
6.78E-23 8.99E-23 3.56E-23 5.14E-23 5.31E-23 9.89E-23 7.11E-23 9.96E-23
5.71E-23
-0.1250 -0.3750 0.1250 1 7.61304E-23 kpt; spin; max resid(k); each
band:
6.12E-23 6.28E-23 6.20E-23 7.61E-23 5.02E-23 4.51E-23 6.48E-23 4.81E-23
7.11E-23
0.1250 -0.1250 0.1250 1 9.06277E-23 kpt; spin; max resid(k); each
band:
7.93E-23 5.53E-23 5.87E-23 9.06E-23 7.00E-23 8.54E-23 6.73E-23 5.68E-23
6.59E-23
0.3750 -0.1250 0.1250 1 9.74301E-23 kpt; spin; max resid(k); each
band:
7.21E-23 3.65E-23 5.17E-23 9.74E-23 4.18E-23 5.96E-23 5.33E-23 6.78E-23
6.25E-23
-0.3750 -0.1250 0.1250 1 9.64404E-23 kpt; spin; max resid(k); each
band:
7.80E-23 9.64E-23 3.82E-23 5.24E-23 6.19E-23 4.97E-23 8.72E-23 9.59E-23
8.25E-23
-0.1250 -0.1250 0.1250 1 8.34747E-23 kpt; spin; max resid(k); each
band:
5.30E-23 6.88E-23 8.35E-23 6.84E-23 5.52E-23 3.71E-23 4.52E-23 7.89E-23
6.62E-23
0.1250 0.1250 0.3750 1 9.82528E-23 kpt; spin; max resid(k); each
band:
9.83E-23 4.44E-23 3.91E-23 5.57E-23 7.12E-23 7.42E-23 5.10E-23 5.55E-23
7.66E-23
0.3750 0.1250 0.3750 1 9.35576E-23 kpt; spin; max resid(k); each
band:
6.43E-23 7.52E-23 9.00E-23 9.36E-23 8.71E-23 3.97E-23 4.43E-23 5.46E-23
5.48E-23
-0.3750 0.1250 0.3750 1 8.16477E-23 kpt; spin; max resid(k); each
band:
7.35E-23 5.79E-23 6.68E-23 6.73E-23 7.61E-23 3.85E-23 8.16E-23 6.36E-23
6.93E-23
-0.1250 0.1250 0.3750 1 9.64348E-23 kpt; spin; max resid(k); each
band:
7.80E-23 9.64E-23 3.82E-23 5.24E-23 6.18E-23 4.97E-23 8.72E-23 9.58E-23
8.25E-23
0.1250 0.3750 0.3750 1 9.97847E-23 kpt; spin; max resid(k); each
band:
4.57E-23 5.99E-23 9.62E-23 6.53E-23 3.49E-23 9.98E-23 9.30E-23 9.37E-23
8.86E-23
0.3750 0.3750 0.3750 1 9.77854E-23 kpt; spin; max resid(k); each
band:
9.22E-23 8.01E-23 8.01E-23 5.96E-23 9.39E-23 9.39E-23 9.78E-23 6.83E-23
6.83E-23
-0.3750 0.3750 0.3750 1 9.57740E-23 kpt; spin; max resid(k); each
band:
8.77E-23 4.67E-23 4.06E-23 7.81E-23 9.58E-23 6.29E-23 8.10E-23 5.60E-23
6.85E-23
-0.1250 0.3750 0.3750 1 9.97773E-23 kpt; spin; max resid(k); each
band:
6.79E-23 8.99E-23 3.56E-23 5.14E-23 5.31E-23 9.86E-23 7.11E-23 9.98E-23
5.71E-23
0.1250 -0.3750 0.3750 1 9.83117E-23 kpt; spin; max resid(k); each
band:
5.61E-23 5.55E-23 9.83E-23 9.58E-23 7.15E-23 5.46E-23 7.30E-23 8.26E-23
8.59E-23
0.3750 -0.3750 0.3750 1 8.84525E-23 kpt; spin; max resid(k); each
band:
5.98E-23 3.89E-23 5.96E-23 3.99E-23 4.91E-23 5.05E-23 6.84E-23 7.57E-23
8.85E-23
-0.3750 -0.3750 0.3750 1 9.57816E-23 kpt; spin; max resid(k); each
band:
8.77E-23 4.67E-23 4.06E-23 7.81E-23 9.58E-23 6.28E-23 8.10E-23 5.59E-23
6.85E-23
-0.1250 -0.3750 0.3750 1 8.65916E-23 kpt; spin; max resid(k); each
band:
6.07E-23 3.21E-23 2.36E-23 4.17E-23 8.66E-23 5.86E-23 6.36E-23 5.32E-23
7.70E-23
0.1250 -0.1250 0.3750 1 9.74385E-23 kpt; spin; max resid(k); each
band:
7.21E-23 3.65E-23 5.17E-23 9.74E-23 4.18E-23 5.96E-23 5.33E-23 6.78E-23
6.25E-23
0.3750 -0.1250 0.3750 1 8.95938E-23 kpt; spin; max resid(k); each
band:
5.68E-23 4.44E-23 5.79E-23 6.22E-23 3.73E-23 8.32E-23 5.76E-23 6.52E-23
8.96E-23
-0.3750 -0.1250 0.3750 1 8.16421E-23 kpt; spin; max resid(k); each
band:
7.35E-23 5.79E-23 6.68E-23 6.72E-23 7.61E-23 3.85E-23 8.16E-23 6.36E-23
6.93E-23
-0.1250 -0.1250 0.3750 1 9.54352E-23 kpt; spin; max resid(k); each
band:
7.30E-23 5.19E-23 5.51E-23 4.18E-23 5.16E-23 8.72E-23 4.63E-23 9.54E-23
7.07E-23
loper3 : ek2= 2.2698935587E+01
f-sum rule ratio= 1.0000594705E+00
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 9, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced
coord)
0.02500 -0.00553 -0.00553 -0.03878 0.01853 0.01853 -0.00410
0.00124
0.00124
kpt# 2, nband= 9, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced
coord)
-0.02107 -0.00386 -0.00231 0.09935 -0.08681 -0.00180 0.00411
-0.00178
0.00058
kpt# 3, nband= 9, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced
coord)
0.05641 -0.04887 0.00546 0.03501 -0.06862 0.00570 0.00787
0.00294
0.00246
kpt# 4, nband= 9, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced
coord)
0.07077 -0.04304 0.01525 -0.02611 0.00810 0.00248 -0.01887
0.00813
0.00771
kpt# 5, nband= 9, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced
coord)
0.15149 -0.06116 -0.00531 -0.15529 0.05858 0.05884 0.00385
0.00629
0.00067
kpt# 6, nband= 9, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced
coord)
0.09908 -0.03758 0.01610 -0.03789 -0.02903 0.00856 -0.01882
0.00904
0.00747
kpt# 7, nband= 9, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced
coord)
0.02720 0.00848 0.04412 0.00842 -0.02571 -0.06062 -0.04173
0.01863
0.00890
kpt# 8, nband= 9, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced
coord)
0.15258 -0.06464 -0.01329 -0.11566 0.02969 0.02003 0.02450
-0.00880
0.00638
kpt# 9, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced
coord)
-0.09722 0.07151 0.02157 0.02248 0.01645 -0.04708 -0.01315
0.00206
0.00308
kpt# 10, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced
coord)
0.07457 -0.04517 -0.01890 0.00880 -0.07030 0.03582 0.03688
-0.01568
-0.00005
kpt# 11, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced
coord)
-0.06202 0.00227 -0.00694 0.05323 0.01303 -0.00372 0.00774
-0.00299
-0.00374
kpt# 12, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced
coord)
-0.15258 0.06464 0.01329 0.11566 -0.02969 -0.02003 -0.02450
0.00880
-0.00638
kpt# 13, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced
coord)
-0.11751 0.03133 0.01269 0.15427 -0.06109 -0.06693 0.00840
-0.00294
-0.00664
kpt# 14, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced
coord)
-0.12390 0.06016 0.00897 -0.06893 0.15637 -0.01809 -0.01954
0.00736
-0.01155
kpt# 15, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced
coord)
-0.02180 0.03321 -0.04932 -0.10622 0.09406 0.06352 0.03462
-0.01468
-0.01613
kpt# 16, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced
coord)
-0.07077 0.04304 -0.01525 0.02611 -0.00810 -0.00248 0.01887
-0.00813
-0.00771
kpt# 17, nband= 9, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced
coord)
-0.02107 -0.00386 -0.00231 0.09935 -0.08681 -0.00180 0.00411
-0.00178
0.00058
kpt# 18, nband= 9, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced
coord)
-0.05994 0.04384 -0.05260 -0.05645 0.05189 0.04620 0.05199
-0.01350
-0.01140
kpt# 19, nband= 9, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced
coord)
-0.02568 0.00777 -0.01983 0.03954 -0.01037 -0.00625 0.03244
-0.01884
-0.00008
kpt# 20, nband= 9, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced
coord)
0.02180 -0.03321 0.04932 0.10622 -0.09406 -0.06352 -0.03462
0.01468
0.01613
kpt# 21, nband= 9, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced
coord)
0.09908 -0.03758 0.01610 -0.03789 -0.02903 0.00856 -0.01882
0.00904
0.00747
kpt# 22, nband= 9, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced
coord)
0.05568 -0.00332 -0.00332 -0.06734 0.01848 0.01848 -0.00152
0.00139
0.00139
kpt# 23, nband= 9, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced
coord)
-0.00924 0.00079 -0.00224 -0.08680 0.11159 -0.00264 0.00071
-0.00066
-0.00400
kpt# 24, nband= 9, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced
coord)
0.06202 -0.00227 0.00694 -0.05323 -0.01303 0.00372 -0.00774
0.00299
0.00374
kpt# 25, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced
coord)
0.07457 -0.04517 -0.01890 0.00880 -0.07030 0.03582 0.03688
-0.01568
-0.00005
kpt# 26, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced
coord)
0.10500 -0.05725 0.03770 0.08287 -0.15392 -0.03205 -0.02877
0.01090
0.02402
kpt# 27, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced
coord)
0.00924 -0.00079 0.00224 0.08680 -0.11159 0.00264 -0.00071
0.00066
0.00400
kpt# 28, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced
coord)
-0.02720 -0.00848 -0.04412 -0.00842 0.02571 0.06062 0.04173
-0.01863
-0.00890
kpt# 29, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced
coord)
-0.12390 0.06016 0.00897 -0.06893 0.15637 -0.01809 -0.01954
0.00736
-0.01155
kpt# 30, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced
coord)
-0.09010 0.01500 0.03654 0.03854 0.09318 -0.06048 -0.04302
0.00347
-0.00150
kpt# 31, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced
coord)
0.02568 -0.00777 0.01983 -0.03954 0.01037 0.00625 -0.03244
0.01884
0.00008
kpt# 32, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced
coord)
-0.05641 0.04887 -0.00546 -0.03501 0.06862 -0.00570 -0.00787
-0.00294
-0.00246
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.56081842E+01 eigvalue= 9.89431557E+00 local=
-7.91135409E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.27002855E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -3.01167183E+01 enl1=
-1.22485691E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.74744273E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1747442732E+02 Ha. Also 2DEtotal= -0.475503360718E+03 eV
( non-var. 2DEtotal : -1.7474427320E+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
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5047 for ikpt= 5
P newkpt: treating 9 bands with npw= 5049 for ikpt= 6
P newkpt: treating 9 bands with npw= 5065 for ikpt= 7
P newkpt: treating 9 bands with npw= 5052 for ikpt= 8
P newkpt: treating 9 bands with npw= 5058 for ikpt= 9
P newkpt: treating 9 bands with npw= 5065 for ikpt= 10
P newkpt: treating 9 bands with npw= 5044 for ikpt= 11
P newkpt: treating 9 bands with npw= 5052 for ikpt= 12
P newkpt: treating 9 bands with npw= 5029 for ikpt= 13
P newkpt: treating 9 bands with npw= 5052 for ikpt= 14
P newkpt: treating 9 bands with npw= 5052 for ikpt= 15
P newkpt: treating 9 bands with npw= 5029 for ikpt= 16
P newkpt: treating 9 bands with npw= 5047 for ikpt= 17
P newkpt: treating 9 bands with npw= 5049 for ikpt= 18
P newkpt: treating 9 bands with npw= 5065 for ikpt= 19
P newkpt: treating 9 bands with npw= 5052 for ikpt= 20
P newkpt: treating 9 bands with npw= 5049 for ikpt= 21
P newkpt: treating 9 bands with npw= 5039 for ikpt= 22
P newkpt: treating 9 bands with npw= 5062 for ikpt= 23
P newkpt: treating 9 bands with npw= 5044 for ikpt= 24
P newkpt: treating 9 bands with npw= 5065 for ikpt= 25
P newkpt: treating 9 bands with npw= 5062 for ikpt= 26
P newkpt: treating 9 bands with npw= 5062 for ikpt= 27
P newkpt: treating 9 bands with npw= 5065 for ikpt= 28
P newkpt: treating 9 bands with npw= 5052 for ikpt= 29
P newkpt: treating 9 bands with npw= 5044 for ikpt= 30
P newkpt: treating 9 bands with npw= 5065 for ikpt= 31
P newkpt: treating 9 bands with npw= 5058 for ikpt= 32
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -16.130704934484 -1.613E+01 7.972E-01 0.000E+00
ETOT 2 -17.195099384710 -1.064E+00 1.277E-01 0.000E+00
ETOT 3 -17.394399959645 -1.993E-01 3.024E-02 0.000E+00
ETOT 4 -17.449301104286 -5.490E-02 9.889E-03 0.000E+00
ETOT 5 -17.466130191905 -1.683E-02 3.838E-03 0.000E+00
ETOT 6 -17.471583495609 -5.453E-03 1.642E-03 0.000E+00
ETOT 7 -17.473421348536 -1.838E-03 5.052E-04 0.000E+00
ETOT 8 -17.474061905242 -6.406E-04 2.795E-04 0.000E+00
ETOT 9 -17.474291336786 -2.294E-04 9.129E-05 0.000E+00
ETOT 10 -17.474375665262 -8.433E-05 4.810E-05 0.000E+00
ETOT 11 -17.474407319771 -3.165E-05 1.730E-05 0.000E+00
ETOT 12 -17.474419449100 -1.213E-05 8.507E-06 0.000E+00
ETOT 13 -17.474424174980 -4.726E-06 3.387E-06 0.000E+00
ETOT 14 -17.474426046795 -1.872E-06 1.588E-06 0.000E+00
ETOT 15 -17.474426798122 -7.513E-07 6.758E-07 0.000E+00
ETOT 16 -17.474427103734 -3.056E-07 3.013E-07 0.000E+00
ETOT 17 -17.474427229416 -1.257E-07 1.363E-07 0.000E+00
ETOT 18 -17.474427281679 -5.226E-08 5.799E-08 0.000E+00
ETOT 19 -17.474427303615 -2.194E-08 2.769E-08 0.000E+00
ETOT 20 -17.474427312911 -9.296E-09 1.129E-08 0.000E+00
ETOT 21 -17.474427316882 -3.971E-09 5.645E-09 0.000E+00
ETOT 22 -17.474427318593 -1.711E-09 2.220E-09 0.000E+00
ETOT 23 -17.474427319336 -7.427E-10 1.154E-09 0.000E+00
ETOT 24 -17.474427319661 -3.248E-10 4.397E-10 0.000E+00
ETOT 25 -17.474427319804 -1.431E-10 2.362E-10 0.000E+00
ETOT 26 -17.474427319867 -6.339E-11 8.765E-11 0.000E+00
ETOT 27 -17.474427319896 -2.834E-11 4.841E-11 0.000E+00
ETOT 28 -17.474427319908 -1.265E-11 1.756E-11 0.000E+00
ETOT 29 -17.474427319914 -5.873E-12 9.932E-12 0.000E+00
ETOT 30 -17.474427319917 -2.483E-12 4.119E-12 0.000E+00
ETOT 31 -17.474427319918 -1.229E-12 2.039E-12 0.000E+00
ETOT 32 -17.474427319919 -6.146E-13 1.086E-12 0.000E+00
ETOT 33 -17.474427319919 -1.670E-13 4.188E-13 0.000E+00
ETOT 34 -17.474427319919 -1.279E-13 2.863E-13 0.000E+00
ETOT 35 -17.474427319919 -7.461E-14 8.607E-14 0.000E+00
ETOT 36 -17.474427319919 3.553E-15 7.553E-14 0.000E+00
ETOT 37 -17.474427319919 -1.421E-14 1.770E-14 0.000E+00
ETOT 38 -17.474427319919 1.421E-14 1.993E-14 0.000E+00
ETOT 39 -17.474427319919 -7.816E-14 3.639E-15 0.000E+00
ETOT 40 -17.474427319919 -3.553E-15 5.261E-15 0.000E+00
ETOT 41 -17.474427319919 6.040E-14 7.487E-16 0.000E+00
ETOT 42 -17.474427319919 0.000E+00 1.389E-15 0.000E+00
ETOT 43 -17.474427319919 0.000E+00 1.541E-16 0.000E+00
ETOT 44 -17.474427319919 -2.132E-14 3.668E-16 0.000E+00
ETOT 45 -17.474427319919 1.066E-14 3.294E-17 0.000E+00
ETOT 46 -17.474427319919 -5.684E-14 9.689E-17 0.000E+00
ETOT 47 -17.474427319919 6.750E-14 8.694E-18 0.000E+00
ETOT 48 -17.474427319919 -3.197E-14 2.560E-17 0.000E+00
ETOT 49 -17.474427319919 -2.132E-14 2.295E-18 0.000E+00
ETOT 50 -17.474427319919 3.908E-14 6.764E-18 0.000E+00
ETOT 51 -17.474427319919 -1.776E-14 6.060E-19 0.000E+00
ETOT 52 -17.474427319919 -1.066E-14 1.788E-18 0.000E+00
ETOT 53 -17.474427319919 1.066E-14 1.600E-19 0.000E+00
ETOT 54 -17.474427319919 -3.553E-15 4.725E-19 0.000E+00
ETOT 55 -17.474427319919 -3.553E-15 4.227E-20 0.000E+00
ETOT 56 -17.474427319919 3.553E-15 1.249E-19 0.000E+00
ETOT 57 -17.474427319919 1.066E-14 1.117E-20 0.000E+00
ETOT 58 -17.474427319919 -7.105E-15 3.302E-20 0.000E+00
ETOT 59 -17.474427319919 -1.421E-14 2.950E-21 0.000E+00
ETOT 60 -17.474427319919 1.776E-14 8.730E-21 0.000E+00
ETOT 61 -17.474427319919 2.842E-14 7.797E-22 0.000E+00
ETOT 62 -17.474427319919 -2.132E-14 2.309E-21 0.000E+00
ETOT 63 -17.474427319919 -7.105E-15 2.060E-22 0.000E+00
ETOT 64 -17.474427319919 3.553E-15 9.981E-23 0.000E+00
At SCF step 64 max residual= 9.98E-23 < tolwfr= 1.00E-22 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.6018E-23; max= 9.9811E-23
0.1250 0.1250 0.1250 1 7.78725E-23 kpt; spin; max resid(k); each
band:
6.52E-23 7.20E-23 4.89E-23 5.82E-23 5.51E-23 7.79E-23 4.62E-23 4.86E-23
6.27E-23
0.3750 0.1250 0.1250 1 9.82513E-23 kpt; spin; max resid(k); each
band:
9.83E-23 4.44E-23 3.91E-23 5.57E-23 7.12E-23 7.42E-23 5.10E-23 5.55E-23
7.65E-23
-0.3750 0.1250 0.1250 1 9.54398E-23 kpt; spin; max resid(k); each
band:
7.30E-23 5.19E-23 5.51E-23 4.18E-23 5.16E-23 8.72E-23 4.63E-23 9.54E-23
7.07E-23
-0.1250 0.1250 0.1250 1 8.34719E-23 kpt; spin; max resid(k); each
band:
5.30E-23 6.88E-23 8.35E-23 6.84E-23 5.53E-23 3.71E-23 4.52E-23 7.89E-23
6.61E-23
0.1250 0.3750 0.1250 1 9.82539E-23 kpt; spin; max resid(k); each
band:
9.83E-23 4.44E-23 3.91E-23 5.57E-23 7.12E-23 7.42E-23 5.10E-23 5.55E-23
7.66E-23
0.3750 0.3750 0.1250 1 9.35331E-23 kpt; spin; max resid(k); each
band:
6.43E-23 7.52E-23 9.00E-23 9.35E-23 8.72E-23 3.93E-23 4.43E-23 5.46E-23
5.48E-23
-0.3750 0.3750 0.1250 1 8.16366E-23 kpt; spin; max resid(k); each
band:
7.35E-23 5.79E-23 6.68E-23 6.73E-23 7.61E-23 3.85E-23 8.16E-23 6.36E-23
6.93E-23
-0.1250 0.3750 0.1250 1 9.64341E-23 kpt; spin; max resid(k); each
band:
7.80E-23 9.64E-23 3.82E-23 5.24E-23 6.18E-23 4.97E-23 8.72E-23 9.59E-23
8.25E-23
0.1250 -0.3750 0.1250 1 9.54434E-23 kpt; spin; max resid(k); each
band:
7.30E-23 5.19E-23 5.51E-23 4.18E-23 5.16E-23 8.72E-23 4.63E-23 9.54E-23
7.07E-23
0.3750 -0.3750 0.1250 1 8.16445E-23 kpt; spin; max resid(k); each
band:
7.35E-23 5.79E-23 6.68E-23 6.73E-23 7.61E-23 3.84E-23 8.16E-23 6.36E-23
6.93E-23
-0.3750 -0.3750 0.1250 1 8.96022E-23 kpt; spin; max resid(k); each
band:
5.68E-23 4.44E-23 5.79E-23 6.21E-23 3.74E-23 7.35E-23 5.76E-23 6.52E-23
8.96E-23
-0.1250 -0.3750 0.1250 1 9.74456E-23 kpt; spin; max resid(k); each
band:
7.21E-23 3.65E-23 5.17E-23 9.74E-23 4.18E-23 5.96E-23 5.32E-23 6.78E-23
6.25E-23
0.1250 -0.1250 0.1250 1 8.34742E-23 kpt; spin; max resid(k); each
band:
5.29E-23 6.88E-23 8.35E-23 6.85E-23 5.52E-23 3.71E-23 4.52E-23 7.89E-23
6.62E-23
0.3750 -0.1250 0.1250 1 9.64357E-23 kpt; spin; max resid(k); each
band:
7.80E-23 9.64E-23 3.82E-23 5.24E-23 6.18E-23 4.97E-23 8.72E-23 9.59E-23
8.25E-23
-0.3750 -0.1250 0.1250 1 9.74483E-23 kpt; spin; max resid(k); each
band:
7.21E-23 3.65E-23 5.17E-23 9.74E-23 4.18E-23 5.96E-23 5.33E-23 6.78E-23
6.25E-23
-0.1250 -0.1250 0.1250 1 9.06249E-23 kpt; spin; max resid(k); each
band:
7.93E-23 5.53E-23 5.87E-23 9.06E-23 6.95E-23 8.54E-23 6.73E-23 5.68E-23
6.58E-23
0.1250 0.1250 0.3750 1 9.71280E-23 kpt; spin; max resid(k); each
band:
9.71E-23 6.68E-23 9.63E-23 9.22E-23 7.32E-23 7.14E-23 6.49E-23 6.83E-23
8.38E-23
0.3750 0.1250 0.3750 1 9.98114E-23 kpt; spin; max resid(k); each
band:
4.57E-23 5.99E-23 9.62E-23 6.53E-23 3.49E-23 9.98E-23 9.30E-23 9.37E-23
8.86E-23
-0.3750 0.1250 0.3750 1 8.65768E-23 kpt; spin; max resid(k); each
band:
6.07E-23 3.21E-23 2.36E-23 4.17E-23 8.66E-23 5.86E-23 6.36E-23 5.32E-23
7.70E-23
-0.1250 0.1250 0.3750 1 7.61266E-23 kpt; spin; max resid(k); each
band:
6.12E-23 6.28E-23 6.20E-23 7.61E-23 5.02E-23 4.51E-23 6.48E-23 4.81E-23
7.11E-23
0.1250 0.3750 0.3750 1 9.98007E-23 kpt; spin; max resid(k); each
band:
4.57E-23 5.99E-23 9.62E-23 6.53E-23 3.49E-23 9.98E-23 9.30E-23 9.37E-23
8.86E-23
0.3750 0.3750 0.3750 1 9.87716E-23 kpt; spin; max resid(k); each
band:
9.22E-23 5.65E-23 6.52E-23 5.96E-23 9.31E-23 6.96E-23 9.78E-23 6.77E-23
9.88E-23
-0.3750 0.3750 0.3750 1 9.57831E-23 kpt; spin; max resid(k); each
band:
8.77E-23 4.67E-23 4.06E-23 7.81E-23 9.58E-23 6.29E-23 8.10E-23 5.60E-23
6.85E-23
-0.1250 0.3750 0.3750 1 9.97479E-23 kpt; spin; max resid(k); each
band:
6.79E-23 8.99E-23 3.56E-23 5.14E-23 5.31E-23 9.87E-23 7.11E-23 9.97E-23
5.71E-23
0.1250 -0.3750 0.3750 1 8.66044E-23 kpt; spin; max resid(k); each
band:
6.07E-23 3.21E-23 2.36E-23 4.17E-23 8.66E-23 5.86E-23 6.36E-23 5.32E-23
7.70E-23
0.3750 -0.3750 0.3750 1 9.57879E-23 kpt; spin; max resid(k); each
band:
8.77E-23 4.67E-23 4.06E-23 7.81E-23 9.58E-23 6.28E-23 8.10E-23 5.60E-23
6.85E-23
-0.3750 -0.3750 0.3750 1 8.84513E-23 kpt; spin; max resid(k); each
band:
5.98E-23 3.89E-23 4.61E-23 3.99E-23 4.91E-23 8.33E-23 6.84E-23 7.56E-23
8.85E-23
-0.1250 -0.3750 0.3750 1 9.83005E-23 kpt; spin; max resid(k); each
band:
5.61E-23 5.55E-23 9.83E-23 9.58E-23 7.15E-23 5.46E-23 7.30E-23 8.26E-23
8.59E-23
0.1250 -0.1250 0.3750 1 7.61286E-23 kpt; spin; max resid(k); each
band:
6.12E-23 6.28E-23 6.20E-23 7.61E-23 5.01E-23 4.51E-23 6.48E-23 4.81E-23
7.11E-23
0.3750 -0.1250 0.3750 1 9.97472E-23 kpt; spin; max resid(k); each
band:
6.79E-23 8.99E-23 3.56E-23 5.14E-23 5.31E-23 9.85E-23 7.11E-23 9.97E-23
5.71E-23
-0.3750 -0.1250 0.3750 1 9.83048E-23 kpt; spin; max resid(k); each
band:
5.61E-23 5.55E-23 9.83E-23 9.58E-23 7.15E-23 5.46E-23 7.30E-23 8.26E-23
8.59E-23
-0.1250 -0.1250 0.3750 1 9.14130E-23 kpt; spin; max resid(k); each
band:
7.28E-23 9.14E-23 1.99E-23 3.57E-23 4.28E-23 6.34E-23 4.39E-23 7.41E-23
8.42E-23
loper3 : ek2= 2.2698935587E+01
f-sum rule ratio= 1.0000594705E+00
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 9, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced
coord)
0.02500 -0.00553 -0.00553 -0.03878 0.01853 0.01853 -0.00410
0.00124
0.00124
kpt# 2, nband= 9, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced
coord)
-0.02107 -0.00386 -0.00231 0.09935 -0.08681 -0.00180 0.00411
-0.00178
0.00058
kpt# 3, nband= 9, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced
coord)
0.05641 -0.04887 0.00546 0.03501 -0.06862 0.00570 0.00787
0.00294
0.00246
kpt# 4, nband= 9, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced
coord)
0.07077 -0.04304 0.01525 -0.02611 0.00810 0.00248 -0.01887
0.00813
0.00771
kpt# 5, nband= 9, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced
coord)
-0.02107 -0.00386 -0.00231 0.09935 -0.08681 -0.00180 0.00411
-0.00178
0.00058
kpt# 6, nband= 9, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced
coord)
-0.05994 0.04384 -0.05260 -0.05645 0.05189 0.04620 0.05199
-0.01350
-0.01140
kpt# 7, nband= 9, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced
coord)
-0.02568 0.00777 -0.01983 0.03954 -0.01037 -0.00625 0.03244
-0.01884
-0.00008
kpt# 8, nband= 9, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced
coord)
0.02180 -0.03321 0.04932 0.10622 -0.09406 -0.06352 -0.03462
0.01468
0.01613
kpt# 9, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced
coord)
0.05641 -0.04887 0.00546 0.03501 -0.06862 0.00570 0.00787
0.00294
0.00246
kpt# 10, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced
coord)
-0.02568 0.00777 -0.01983 0.03954 -0.01037 -0.00625 0.03244
-0.01884
-0.00008
kpt# 11, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced
coord)
0.09010 -0.01500 -0.03654 -0.03854 -0.09318 0.06048 0.04302
-0.00347
0.00150
kpt# 12, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced
coord)
0.12390 -0.06016 -0.00897 0.06893 -0.15637 0.01809 0.01954
-0.00736
0.01155
kpt# 13, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced
coord)
0.07077 -0.04304 0.01525 -0.02611 0.00810 0.00248 -0.01887
0.00813
0.00771
kpt# 14, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced
coord)
0.02180 -0.03321 0.04932 0.10622 -0.09406 -0.06352 -0.03462
0.01468
0.01613
kpt# 15, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced
coord)
0.12390 -0.06016 -0.00897 0.06893 -0.15637 0.01809 0.01954
-0.00736
0.01155
kpt# 16, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced
coord)
0.11751 -0.03133 -0.01269 -0.15427 0.06109 0.06693 -0.00840
0.00294
0.00664
kpt# 17, nband= 9, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced
coord)
0.15149 -0.06116 -0.00531 -0.15529 0.05858 0.05884 0.00385
0.00629
0.00067
kpt# 18, nband= 9, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced
coord)
0.09908 -0.03758 0.01610 -0.03789 -0.02903 0.00856 -0.01882
0.00904
0.00747
kpt# 19, nband= 9, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced
coord)
0.02720 0.00848 0.04412 0.00842 -0.02571 -0.06062 -0.04173
0.01863
0.00890
kpt# 20, nband= 9, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced
coord)
0.15258 -0.06464 -0.01329 -0.11566 0.02969 0.02003 0.02450
-0.00880
0.00638
kpt# 21, nband= 9, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced
coord)
0.09908 -0.03758 0.01610 -0.03789 -0.02903 0.00856 -0.01882
0.00904
0.00747
kpt# 22, nband= 9, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced
coord)
0.05568 -0.00332 -0.00332 -0.06734 0.01848 0.01848 -0.00152
0.00139
0.00139
kpt# 23, nband= 9, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced
coord)
-0.00924 0.00079 -0.00224 -0.08680 0.11159 -0.00264 0.00071
-0.00066
-0.00400
kpt# 24, nband= 9, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced
coord)
0.06202 -0.00227 0.00694 -0.05323 -0.01303 0.00372 -0.00774
0.00299
0.00374
kpt# 25, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced
coord)
0.02720 0.00848 0.04412 0.00842 -0.02571 -0.06062 -0.04173
0.01863
0.00890
kpt# 26, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced
coord)
-0.00924 0.00079 -0.00224 -0.08680 0.11159 -0.00264 0.00071
-0.00066
-0.00400
kpt# 27, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced
coord)
-0.10500 0.05725 -0.03770 -0.08287 0.15392 0.03205 0.02877
-0.01090
-0.02402
kpt# 28, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced
coord)
-0.07457 0.04517 0.01890 -0.00880 0.07030 -0.03582 -0.03688
0.01568
0.00005
kpt# 29, nband= 9, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced
coord)
0.15258 -0.06464 -0.01329 -0.11566 0.02969 0.02003 0.02450
-0.00880
0.00638
kpt# 30, nband= 9, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced
coord)
0.06202 -0.00227 0.00694 -0.05323 -0.01303 0.00372 -0.00774
0.00299
0.00374
kpt# 31, nband= 9, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced
coord)
-0.07457 0.04517 0.01890 -0.00880 0.07030 -0.03582 -0.03688
0.01568
0.00005
kpt# 32, nband= 9, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced
coord)
0.09722 -0.07151 -0.02157 -0.02248 -0.01645 0.04708 0.01315
-0.00206
-0.00308
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.56081842E+01 eigvalue= 9.89431557E+00 local=
-7.91135409E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.27002855E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -3.01167183E+01 enl1=
-1.22485691E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.74744273E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1747442732E+02 Ha. Also 2DEtotal= -0.475503360720E+03 eV
( non-var. 2DEtotal : -1.7474427320E+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 2.2661146664 0.0000000000
1 2 1.1330573332 0.0000000000
1 3 1.1330573332 0.0000000000
2 1 1.1330573332 0.0000000000
2 2 2.2661146664 0.0000000000
2 3 1.1330573332 0.0000000000
3 1 1.1330573332 0.0000000000
3 2 1.1330573332 0.0000000000
3 3 2.2661146664 0.0000000000
WARNING : Localization tensor in reciprocal space incomplete,
transformation to cartesian coordinates may be wrong.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3
==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 6.8526572 6.8526572 G(1)= -0.0729644 0.0729644
0.0729644
R(2)= 6.8526572 0.0000000 6.8526572 G(2)= 0.0729644 -0.0729644
0.0729644
R(3)= 6.8526572 6.8526572 0.0000000 G(3)= 0.0729644 0.0729644
-0.0729644
Unit cell volume ucvol= 6.4358662E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.00882
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 1 ipert= 3
3) idir= 1 ipert= 4
4) idir= 2 ipert= 4
5) idir= 1 ipert= 11
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 20 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 15 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 16 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 17 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 18 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 20 5062
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 15 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 16 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 17 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 18 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 20 5062
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5047 for ikpt= 5
P newkpt: treating 9 bands with npw= 5049 for ikpt= 6
P newkpt: treating 9 bands with npw= 5065 for ikpt= 7
P newkpt: treating 9 bands with npw= 5052 for ikpt= 8
P newkpt: treating 9 bands with npw= 5058 for ikpt= 9
P newkpt: treating 9 bands with npw= 5065 for ikpt= 10
P newkpt: treating 9 bands with npw= 5044 for ikpt= 11
P newkpt: treating 9 bands with npw= 5052 for ikpt= 12
P newkpt: treating 9 bands with npw= 5029 for ikpt= 13
P newkpt: treating 9 bands with npw= 5052 for ikpt= 14
P newkpt: treating 9 bands with npw= 5049 for ikpt= 15
P newkpt: treating 9 bands with npw= 5039 for ikpt= 16
P newkpt: treating 9 bands with npw= 5062 for ikpt= 17
P newkpt: treating 9 bands with npw= 5044 for ikpt= 18
P newkpt: treating 9 bands with npw= 5065 for ikpt= 19
P newkpt: treating 9 bands with npw= 5062 for ikpt= 20
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 8.3315812403143 -4.012E+02 8.387E+00 4.920E+03
ETOT 2 5.0657796308728 -3.266E+00 2.825E-01 2.545E+02
ETOT 3 4.6096884012371 -4.561E-01 1.336E-01 6.761E+01
ETOT 4 4.5010945609342 -1.086E-01 2.075E-02 3.024E+01
ETOT 5 4.4618396010052 -3.925E-02 1.481E-02 7.542E+00
ETOT 6 4.4491714006030 -1.267E-02 2.678E-03 8.038E+00
ETOT 7 4.4450616303991 -4.110E-03 1.802E-03 6.045E+00
ETOT 8 4.4427430097595 -2.319E-03 3.813E-04 7.886E-01
ETOT 9 4.4420527219548 -6.903E-04 2.108E-04 4.637E-01
ETOT 10 4.4418949733690 -1.577E-04 8.473E-05 3.256E-01
ETOT 11 4.4417429785243 -1.520E-04 4.326E-05 8.173E-02
ETOT 12 4.4417223619512 -2.062E-05 2.662E-05 5.441E-02
ETOT 13 4.4417052862027 -1.708E-05 9.351E-06 6.988E-02
ETOT 14 4.4416914042848 -1.388E-05 8.388E-06 1.718E-02
ETOT 15 4.4416888661676 -2.538E-06 1.958E-06 1.424E-02
ETOT 16 4.4416857054587 -3.161E-06 2.542E-06 3.671E-03
ETOT 17 4.4416851068588 -5.986E-07 4.357E-07 2.889E-03
ETOT 18 4.4416845916720 -5.152E-07 7.208E-07 8.674E-04
ETOT 19 4.4416844679308 -1.237E-07 1.123E-07 6.648E-04
ETOT 20 4.4416843519357 -1.160E-07 1.958E-07 1.768E-04
ETOT 21 4.4416843149067 -3.703E-08 3.391E-08 4.215E-05
ETOT 22 4.4416842985729 -1.633E-08 5.530E-08 1.267E-05
ETOT 23 4.4416842908896 -7.683E-09 9.581E-09 1.281E-06
ETOT 24 4.4416842877317 -3.158E-09 1.547E-08 7.696E-07
ETOT 25 4.4416842862179 -1.514E-09 2.624E-09 3.964E-07
ETOT 26 4.4416842854319 -7.861E-10 4.218E-09 3.945E-07
ETOT 27 4.4416842850567 -3.751E-10 7.125E-10 4.768E-07
ETOT 28 4.4416842848435 -2.133E-10 1.156E-09 3.683E-07
ETOT 29 4.4416842847850 -5.849E-11 1.976E-10 3.962E-07
ETOT 30 4.4416842847116 -7.338E-11 3.195E-10 4.272E-07
ETOT 31 4.4416842846297 -8.191E-11 5.330E-11 1.661E-07
ETOT 32 4.4416842846232 -6.480E-12 8.213E-11 1.663E-07
ETOT 33 4.4416842845979 -2.535E-11 1.516E-11 7.766E-08
ETOT 34 4.4416842846109 1.307E-11 2.189E-11 8.319E-08
ETOT 35 4.4416842845909 -2.007E-11 5.192E-12 4.964E-08
ETOT 36 4.4416842845858 -5.059E-12 7.332E-12 5.034E-08
ETOT 37 4.4416842845804 -5.400E-12 1.288E-12 2.006E-08
ETOT 38 4.4416842845784 -2.046E-12 1.694E-12 6.382E-09
ETOT 39 4.4416842845787 3.411E-13 4.395E-13 8.741E-09
ETOT 40 4.4416842845793 5.684E-13 4.391E-13 8.026E-09
ETOT 41 4.4416842845792 -5.684E-14 1.481E-13 9.891E-09
ETOT 42 4.4416842845809 1.705E-12 1.095E-13 1.240E-08
ETOT 43 4.4416842845774 -3.467E-12 6.047E-14 2.694E-09
ETOT 44 4.4416842845787 1.251E-12 1.971E-14 6.649E-09
ETOT 45 4.4416842845778 -8.527E-13 1.881E-14 1.245E-09
ETOT 46 4.4416842845773 -5.684E-13 2.186E-15 2.683E-10
ETOT 47 4.4416842845778 5.116E-13 7.890E-16 1.379E-10
ETOT 48 4.4416842845769 -9.095E-13 4.775E-16 7.144E-11
At SCF step 48 vres2 = 7.14E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF28
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF29
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF30
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.6093E-17; max= 4.7748E-16
0.1250 0.1250 0.1250 1 3.28105E-17 kpt; spin; max resid(k); each
band:
1.89E-18 1.51E-19 6.07E-19 5.20E-18 6.03E-18 8.85E-18 2.19E-17 3.28E-17
1.85E-17
0.3750 0.1250 0.1250 1 3.33181E-17 kpt; spin; max resid(k); each
band:
1.57E-18 1.66E-19 3.46E-19 5.68E-18 6.52E-18 6.00E-18 3.33E-17 9.14E-18
1.50E-17
-0.3750 0.1250 0.1250 1 2.17895E-17 kpt; spin; max resid(k); each
band:
1.30E-18 1.97E-18 3.95E-19 4.71E-19 1.23E-17 5.90E-18 2.18E-17 1.91E-17
3.87E-18
-0.1250 0.1250 0.1250 1 4.11267E-17 kpt; spin; max resid(k); each
band:
3.87E-19 1.50E-19 1.67E-18 4.09E-18 1.23E-17 1.17E-17 1.09E-17 4.11E-17
1.13E-17
0.1250 0.3750 0.1250 1 3.76278E-17 kpt; spin; max resid(k); each
band:
1.54E-18 5.66E-19 2.70E-19 8.70E-18 5.97E-18 6.59E-18 2.26E-17 2.54E-17
3.76E-17
0.3750 0.3750 0.1250 1 3.98574E-17 kpt; spin; max resid(k); each
band:
2.99E-18 8.70E-19 1.44E-18 8.77E-18 7.71E-18 5.91E-18 3.99E-17 3.78E-17
3.55E-17
-0.3750 0.3750 0.1250 1 4.83045E-17 kpt; spin; max resid(k); each
band:
5.37E-18 2.44E-18 2.52E-18 9.00E-18 6.31E-18 6.99E-18 2.69E-17 1.34E-17
4.83E-17
-0.1250 0.3750 0.1250 1 4.58637E-17 kpt; spin; max resid(k); each
band:
3.79E-18 1.88E-18 4.93E-19 7.67E-18 4.50E-18 6.74E-18 1.14E-17 3.93E-17
4.59E-17
0.1250 -0.3750 0.1250 1 2.53306E-17 kpt; spin; max resid(k); each
band:
2.77E-18 1.91E-18 2.57E-19 1.44E-18 6.39E-18 6.03E-18 1.06E-17 8.63E-18
2.53E-17
0.3750 -0.3750 0.1250 1 4.80137E-17 kpt; spin; max resid(k); each
band:
7.53E-18 1.75E-18 1.16E-18 9.95E-18 4.92E-18 6.96E-18 2.95E-17 4.80E-17
1.89E-17
-0.3750 -0.3750 0.1250 1 2.11910E-16 kpt; spin; max resid(k); each
band:
7.56E-18 2.21E-18 1.98E-18 1.76E-17 4.19E-18 5.25E-18 2.55E-17 1.49E-16
2.12E-16
-0.1250 -0.3750 0.1250 1 3.20089E-17 kpt; spin; max resid(k); each
band:
3.94E-18 1.21E-18 4.04E-19 4.60E-18 6.36E-18 4.46E-18 3.20E-17 1.22E-17
3.01E-17
0.1250 -0.1250 0.1250 1 2.63057E-17 kpt; spin; max resid(k); each
band:
7.62E-19 2.53E-19 1.15E-18 9.05E-18 6.25E-18 9.19E-18 2.63E-17 1.68E-17
2.27E-17
0.3750 -0.1250 0.1250 1 4.36140E-17 kpt; spin; max resid(k); each
band:
3.36E-18 1.30E-18 4.19E-19 6.78E-18 9.43E-18 1.01E-17 4.36E-17 3.73E-17
1.71E-17
0.1250 0.3750 0.3750 1 8.13872E-17 kpt; spin; max resid(k); each
band:
3.07E-18 8.87E-19 3.57E-18 4.40E-18 7.21E-18 3.92E-18 9.58E-18 8.14E-17
4.33E-17
0.3750 0.3750 0.3750 1 1.61105E-17 kpt; spin; max resid(k); each
band:
6.08E-19 2.33E-19 3.32E-19 2.54E-18 5.06E-18 1.05E-17 5.70E-18 1.61E-17
1.46E-17
-0.3750 0.3750 0.3750 1 6.27507E-17 kpt; spin; max resid(k); each
band:
1.60E-18 8.64E-19 4.07E-19 7.02E-18 9.16E-18 2.82E-18 1.40E-17 2.04E-17
6.28E-17
-0.1250 0.3750 0.3750 1 4.77481E-16 kpt; spin; max resid(k); each
band:
4.43E-18 3.69E-18 3.71E-18 6.28E-18 5.76E-18 3.70E-18 9.24E-18 4.64E-18
4.77E-16
0.1250 -0.3750 0.3750 1 6.68579E-17 kpt; spin; max resid(k); each
band:
6.13E-18 3.06E-18 3.12E-18 5.79E-18 4.32E-18 7.54E-18 8.13E-18 6.69E-17
4.12E-17
0.3750 -0.3750 0.3750 1 3.75039E-17 kpt; spin; max resid(k); each
band:
4.07E-18 2.44E-18 3.31E-19 6.80E-18 1.07E-17 8.79E-18 3.53E-17 3.19E-17
3.75E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.94878885E+02 eigvalue= 1.61226065E+01 local=
1.31170721E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 3.65964026E+00 Hartree= 1.67149820E+00 xc=
-6.72775400E-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= 1.80016057E+02 enl1=
-8.13926326E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.05133343E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.23324473E+01 fr.nonlo= 4.03548453E+02 Ewald=
1.95604834E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.10952263E+01 frxc 2 = 1.98937636E+01
Resulting in :
2DEtotal= 0.4441684285E+01 Ha. Also 2DEtotal= 0.120864378895E+03 eV
(2DErelax= -4.0513334265E+02 Ha. 2DEnonrelax= 4.0957502693E+02 Ha)
( non-var. 2DEtotal : 4.4416842566E+00 Ha)
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 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.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 20 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 15 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 16 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 17 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 18 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 20 5062
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 15 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 16 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 17 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 18 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 20 5062
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5047 for ikpt= 5
P newkpt: treating 9 bands with npw= 5049 for ikpt= 6
P newkpt: treating 9 bands with npw= 5065 for ikpt= 7
P newkpt: treating 9 bands with npw= 5052 for ikpt= 8
P newkpt: treating 9 bands with npw= 5058 for ikpt= 9
P newkpt: treating 9 bands with npw= 5065 for ikpt= 10
P newkpt: treating 9 bands with npw= 5044 for ikpt= 11
P newkpt: treating 9 bands with npw= 5052 for ikpt= 12
P newkpt: treating 9 bands with npw= 5029 for ikpt= 13
P newkpt: treating 9 bands with npw= 5052 for ikpt= 14
P newkpt: treating 9 bands with npw= 5049 for ikpt= 15
P newkpt: treating 9 bands with npw= 5039 for ikpt= 16
P newkpt: treating 9 bands with npw= 5062 for ikpt= 17
P newkpt: treating 9 bands with npw= 5044 for ikpt= 18
P newkpt: treating 9 bands with npw= 5065 for ikpt= 19
P newkpt: treating 9 bands with npw= 5062 for ikpt= 20
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 711.59094910334 -5.900E+03 1.309E+02 2.748E+06
ETOT 2 264.78302676136 -4.468E+02 8.632E+00 9.754E+05
ETOT 3 38.235180286762 -2.265E+02 1.294E+00 1.268E+04
ETOT 4 29.308135068208 -8.927E+00 9.657E-01 3.709E+03
ETOT 5 27.705569173249 -1.603E+00 5.037E-02 6.071E+02
ETOT 6 27.613443147648 -9.213E-02 6.422E-02 3.448E+02
ETOT 7 27.500753374098 -1.127E-01 2.943E-03 2.427E+02
ETOT 8 27.467991772941 -3.276E-02 1.412E-02 1.560E+02
ETOT 9 27.460328311809 -7.663E-03 5.115E-04 9.655E+01
ETOT 10 27.458300923197 -2.027E-03 3.972E-04 9.908E+01
ETOT 11 27.450253379586 -8.048E-03 9.698E-05 5.842E+01
ETOT 12 27.446478793298 -3.775E-03 2.610E-04 3.465E+01
ETOT 13 27.444746398487 -1.732E-03 1.614E-05 2.199E+01
ETOT 14 27.442093353238 -2.653E-03 1.714E-04 7.304E-01
ETOT 15 27.441727874349 -3.655E-04 3.469E-05 1.965E-01
ETOT 16 27.441691346997 -3.653E-05 2.051E-05 2.167E-01
ETOT 17 27.441638085329 -5.326E-05 5.335E-06 8.389E-02
ETOT 18 27.441632707901 -5.377E-06 4.201E-06 4.596E-02
ETOT 19 27.441628996199 -3.712E-06 7.259E-07 3.074E-02
ETOT 20 27.441623558865 -5.437E-06 3.119E-07 2.332E-03
ETOT 21 27.441622743814 -8.151E-07 4.898E-07 1.129E-03
ETOT 22 27.441622582674 -1.611E-07 7.375E-08 5.682E-04
ETOT 23 27.441622452366 -1.303E-07 1.379E-07 6.168E-05
ETOT 24 27.441622404863 -4.750E-08 7.442E-09 4.867E-05
ETOT 25 27.441622382640 -2.222E-08 2.377E-08 1.204E-05
ETOT 26 27.441622387763 5.123E-09 1.772E-09 3.981E-05
ETOT 27 27.441622375838 -1.193E-08 6.199E-09 2.662E-05
ETOT 28 27.441622375439 -3.993E-10 7.181E-10 2.454E-05
ETOT 29 27.441622371675 -3.763E-09 8.622E-10 9.754E-06
ETOT 30 27.441622370217 -1.458E-09 2.504E-10 4.480E-07
ETOT 31 27.441622369839 -3.783E-10 2.021E-10 1.179E-07
ETOT 32 27.441622370110 2.710E-10 5.102E-11 2.591E-06
ETOT 33 27.441622369726 -3.838E-10 8.000E-11 3.672E-07
ETOT 34 27.441622369715 -1.091E-11 9.542E-12 3.831E-07
ETOT 35 27.441622369811 9.550E-11 1.309E-11 1.103E-06
ETOT 36 27.441622369704 -1.073E-10 2.916E-12 4.112E-07
ETOT 37 27.441622369660 -4.366E-11 3.338E-13 1.858E-07
ETOT 38 27.441622369638 -2.183E-11 1.014E-12 1.630E-08
ETOT 39 27.441622369644 6.366E-12 1.948E-13 7.812E-09
ETOT 40 27.441622369649 4.547E-12 5.283E-14 4.008E-09
ETOT 41 27.441622369641 -8.185E-12 1.619E-14 8.770E-10
ETOT 42 27.441622369634 -6.366E-12 1.729E-15 3.140E-10
ETOT 43 27.441622369645 1.091E-11 3.673E-16 7.840E-12
At SCF step 43 vres2 = 7.84E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF28
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF29
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF30
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.6182E-17; max= 3.6727E-16
0.1250 0.1250 0.1250 1 6.75227E-17 kpt; spin; max resid(k); each
band:
1.79E-18 1.56E-18 3.26E-18 6.75E-17 1.44E-17 5.04E-17 6.18E-18 9.27E-18
1.87E-17
0.3750 0.1250 0.1250 1 1.31342E-16 kpt; spin; max resid(k); each
band:
1.66E-17 3.90E-18 2.64E-18 1.16E-16 5.46E-17 4.23E-18 1.31E-16 5.53E-18
1.17E-16
-0.3750 0.1250 0.1250 1 2.62618E-16 kpt; spin; max resid(k); each
band:
2.13E-17 5.35E-17 2.24E-18 2.84E-17 7.24E-17 8.31E-18 2.63E-16 5.98E-17
2.75E-18
-0.1250 0.1250 0.1250 1 1.56513E-16 kpt; spin; max resid(k); each
band:
2.86E-18 2.90E-18 7.12E-18 1.26E-16 8.44E-19 1.57E-16 1.08E-16 5.90E-17
4.20E-18
0.1250 0.3750 0.1250 1 1.35399E-16 kpt; spin; max resid(k); each
band:
2.50E-17 7.70E-18 2.65E-18 1.35E-16 6.26E-17 4.70E-17 3.17E-17 1.97E-17
6.13E-17
0.3750 0.3750 0.1250 1 2.09518E-16 kpt; spin; max resid(k); each
band:
2.91E-17 1.14E-17 1.13E-17 1.14E-16 1.47E-16 1.66E-16 8.24E-17 2.10E-16
6.45E-17
-0.3750 0.3750 0.1250 1 3.67272E-16 kpt; spin; max resid(k); each
band:
1.54E-17 4.93E-17 4.50E-18 1.19E-16 1.41E-16 5.96E-17 5.45E-17 3.67E-16
1.07E-16
-0.1250 0.3750 0.1250 1 1.50336E-16 kpt; spin; max resid(k); each
band:
3.03E-17 1.78E-17 6.55E-18 1.50E-16 6.87E-17 6.60E-17 7.21E-17 5.07E-17
6.28E-17
0.1250 -0.3750 0.1250 1 1.37267E-16 kpt; spin; max resid(k); each
band:
4.24E-17 1.37E-16 4.02E-18 5.82E-17 4.84E-17 4.94E-17 8.77E-18 4.06E-17
3.42E-17
0.3750 -0.3750 0.1250 1 2.25487E-16 kpt; spin; max resid(k); each
band:
3.25E-17 5.17E-17 5.65E-18 2.25E-16 1.12E-16 4.82E-17 6.05E-17 1.24E-16
6.07E-17
-0.3750 -0.3750 0.1250 1 3.52870E-16 kpt; spin; max resid(k); each
band:
4.15E-17 9.94E-18 1.24E-17 2.11E-16 2.78E-16 1.88E-16 5.84E-17 3.12E-16
3.53E-16
-0.1250 -0.3750 0.1250 1 9.75521E-17 kpt; spin; max resid(k); each
band:
5.80E-17 6.00E-17 5.92E-18 9.76E-17 9.43E-17 6.43E-17 1.66E-17 3.17E-17
3.09E-17
0.1250 -0.1250 0.1250 1 9.42671E-17 kpt; spin; max resid(k); each
band:
2.04E-17 3.62E-18 7.43E-18 6.90E-17 9.43E-17 8.07E-17 3.65E-17 1.97E-17
4.88E-17
0.3750 -0.1250 0.1250 1 1.49100E-16 kpt; spin; max resid(k); each
band:
3.20E-17 1.48E-17 4.61E-18 4.33E-17 1.49E-16 6.39E-17 8.96E-17 9.16E-17
9.29E-17
0.1250 0.3750 0.3750 1 3.56295E-16 kpt; spin; max resid(k); each
band:
7.97E-18 1.28E-17 1.40E-17 1.37E-16 3.56E-16 7.96E-18 1.21E-16 1.56E-16
3.42E-18
0.3750 0.3750 0.3750 1 1.93536E-16 kpt; spin; max resid(k); each
band:
3.08E-18 1.55E-18 2.41E-18 6.29E-17 1.60E-17 3.34E-17 1.94E-16 3.19E-18
3.33E-17
-0.3750 0.3750 0.3750 1 1.00199E-16 kpt; spin; max resid(k); each
band:
1.94E-17 5.56E-17 2.86E-18 8.73E-17 1.00E-16 9.10E-18 6.78E-17 4.81E-18
9.36E-17
-0.1250 0.3750 0.3750 1 2.64820E-16 kpt; spin; max resid(k); each
band:
2.75E-17 3.35E-17 8.59E-19 7.84E-17 2.05E-16 6.28E-18 1.84E-16 7.66E-19
2.65E-16
0.1250 -0.3750 0.3750 1 1.24398E-16 kpt; spin; max resid(k); each
band:
2.96E-17 5.65E-17 1.68E-17 1.24E-16 8.53E-17 8.67E-17 1.06E-16 3.10E-17
3.56E-17
0.3750 -0.3750 0.3750 1 2.04912E-16 kpt; spin; max resid(k); each
band:
2.51E-17 5.59E-17 4.34E-18 4.68E-17 2.05E-16 2.45E-17 7.33E-17 2.55E-17
1.68E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.35429260E+03 eigvalue= 5.08230199E+02 local=
5.03672481E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.26091454E+02 Hartree= 4.19164777E+02 xc=
-1.55830932E+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= -2.04517083E+03 enl1=
-1.30426251E+04
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.58435830E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 6.79270110E+01 fr.nonlo= 6.49497170E+03 Ewald=
4.89012085E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2744162237E+02 Ha. Also 2DEtotal= 0.746724537604E+03 eV
(2DErelax= -6.5843582953E+03 Ha. 2DEnonrelax= 6.6117999177E+03 Ha)
( non-var. 2DEtotal : 2.7441622382E+01 Ha)
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.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 4 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 20 .
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 15 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 16 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 17 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 18 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 20 5062
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 15 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 16 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 17 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 18 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 20 5062
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5047 for ikpt= 5
P newkpt: treating 9 bands with npw= 5049 for ikpt= 6
P newkpt: treating 9 bands with npw= 5065 for ikpt= 7
P newkpt: treating 9 bands with npw= 5052 for ikpt= 8
P newkpt: treating 9 bands with npw= 5058 for ikpt= 9
P newkpt: treating 9 bands with npw= 5065 for ikpt= 10
P newkpt: treating 9 bands with npw= 5044 for ikpt= 11
P newkpt: treating 9 bands with npw= 5052 for ikpt= 12
P newkpt: treating 9 bands with npw= 5029 for ikpt= 13
P newkpt: treating 9 bands with npw= 5052 for ikpt= 14
P newkpt: treating 9 bands with npw= 5049 for ikpt= 15
P newkpt: treating 9 bands with npw= 5039 for ikpt= 16
P newkpt: treating 9 bands with npw= 5062 for ikpt= 17
P newkpt: treating 9 bands with npw= 5044 for ikpt= 18
P newkpt: treating 9 bands with npw= 5065 for ikpt= 19
P newkpt: treating 9 bands with npw= 5062 for ikpt= 20
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 8.4645165223913 -7.921E+01 4.910E-01 3.114E+04
ETOT 2 3.5875734064769 -4.877E+00 7.652E-02 8.528E+03
ETOT 3 2.3796982771448 -1.208E+00 6.095E-03 1.418E+03
ETOT 4 2.1156907019252 -2.640E-01 1.368E-02 3.887E+02
ETOT 5 2.0394097843033 -7.628E-02 1.483E-03 1.591E+01
ETOT 6 2.0315654006752 -7.844E-03 3.113E-03 3.428E+00
ETOT 7 2.0303349415263 -1.230E-03 2.362E-04 4.258E+00
ETOT 8 2.0292996436770 -1.035E-03 4.975E-04 3.318E+00
ETOT 9 2.0290738631634 -2.258E-04 6.072E-05 3.014E+00
ETOT 10 2.0285321622175 -5.417E-04 1.562E-04 8.327E-01
ETOT 11 2.0285410584893 8.896E-06 2.529E-05 7.882E-01
ETOT 12 2.0284199806460 -1.211E-04 3.213E-05 5.265E-01
ETOT 13 2.0284261728064 6.192E-06 3.623E-06 6.232E-01
ETOT 14 2.0283050407654 -1.211E-04 1.651E-05 9.265E-02
ETOT 15 2.0282793032162 -2.574E-05 3.275E-06 1.804E-02
ETOT 16 2.0282738828706 -5.420E-06 4.979E-06 2.983E-03
ETOT 17 2.0282718259651 -2.057E-06 8.331E-07 1.210E-03
ETOT 18 2.0282709019112 -9.241E-07 1.643E-06 5.438E-04
ETOT 19 2.0282702624980 -6.394E-07 3.243E-07 2.219E-04
ETOT 20 2.0282701384198 -1.241E-07 5.293E-07 5.685E-04
ETOT 21 2.0282700258468 -1.126E-07 8.481E-08 6.780E-04
ETOT 22 2.0282699096372 -1.162E-07 9.171E-08 2.222E-04
ETOT 23 2.0282698659481 -4.369E-08 7.618E-09 3.382E-05
ETOT 24 2.0282698566374 -9.311E-09 2.046E-08 1.257E-05
ETOT 25 2.0282698543271 -2.310E-09 1.454E-09 7.289E-06
ETOT 26 2.0282698521255 -2.202E-09 5.577E-09 6.780E-06
ETOT 27 2.0282698519539 -1.716E-10 3.836E-10 8.746E-06
ETOT 28 2.0282698515740 -3.799E-10 1.013E-09 6.802E-06
ETOT 29 2.0282698514458 -1.282E-10 1.330E-10 9.024E-06
ETOT 30 2.0282698507711 -6.747E-10 3.592E-11 4.858E-06
ETOT 31 2.0282698503356 -4.355E-10 1.845E-11 1.123E-06
ETOT 32 2.0282698502636 -7.199E-11 1.921E-12 5.969E-07
ETOT 33 2.0282698502183 -4.538E-11 8.671E-13 1.191E-07
ETOT 34 2.0282698502183 7.105E-14 5.530E-14 1.500E-07
ETOT 35 2.0282698502052 -1.310E-11 4.485E-14 6.856E-08
ETOT 36 2.0282698502047 -4.832E-13 1.925E-14 2.933E-08
ETOT 37 2.0282698502007 -4.036E-12 1.474E-14 1.145E-08
ETOT 38 2.0282698502001 -5.684E-13 1.603E-14 4.144E-10
ETOT 39 2.0282698502000 -9.948E-14 1.695E-15 6.416E-10
ETOT 40 2.0282698501998 -2.700E-13 6.127E-16 6.982E-10
ETOT 41 2.0282698502001 2.842E-13 1.455E-16 7.808E-10
ETOT 42 2.0282698501998 -2.984E-13 9.502E-17 4.287E-10
ETOT 43 2.0282698502011 1.336E-12 9.034E-17 3.198E-10
ETOT 44 2.0282698502000 -1.137E-12 4.986E-17 1.937E-10
ETOT 45 2.0282698502003 2.984E-13 1.752E-16 5.175E-11
At SCF step 45 vres2 = 5.18E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF28
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF29
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF30
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.6193E-17; max= 1.7523E-16
0.1250 0.1250 0.1250 1 5.52361E-17 kpt; spin; max resid(k); each
band:
6.95E-18 3.29E-18 1.19E-18 1.56E-17 1.17E-17 1.39E-17 5.52E-17 7.37E-18
4.79E-17
0.3750 0.1250 0.1250 1 5.97087E-17 kpt; spin; max resid(k); each
band:
7.95E-18 2.59E-18 1.12E-18 1.03E-17 7.29E-18 1.49E-17 5.97E-17 1.39E-17
4.52E-17
-0.3750 0.1250 0.1250 1 8.42187E-17 kpt; spin; max resid(k); each
band:
5.49E-18 1.22E-17 2.97E-18 3.79E-18 1.27E-17 1.69E-17 6.57E-17 8.42E-17
2.10E-17
-0.1250 0.1250 0.1250 1 5.10275E-17 kpt; spin; max resid(k); each
band:
8.53E-18 2.35E-18 3.85E-18 1.15E-17 9.42E-18 2.01E-17 4.26E-17 5.10E-17
9.80E-18
0.1250 0.3750 0.1250 1 3.63247E-17 kpt; spin; max resid(k); each
band:
9.66E-18 1.25E-18 3.23E-18 1.85E-17 1.79E-17 1.66E-17 3.11E-17 3.63E-17
3.58E-17
0.3750 0.3750 0.1250 1 7.79635E-17 kpt; spin; max resid(k); each
band:
7.59E-18 6.63E-18 5.00E-18 1.59E-17 1.65E-17 1.72E-17 4.63E-17 5.03E-17
7.80E-17
-0.3750 0.3750 0.1250 1 8.43391E-17 kpt; spin; max resid(k); each
band:
1.00E-17 2.50E-17 7.59E-18 1.12E-17 2.50E-17 1.42E-17 8.05E-17 7.67E-17
8.43E-17
-0.1250 0.3750 0.1250 1 5.01185E-17 kpt; spin; max resid(k); each
band:
8.58E-18 1.87E-17 3.99E-18 1.39E-17 1.67E-17 1.51E-17 3.90E-17 4.67E-17
5.01E-17
0.1250 -0.3750 0.1250 1 5.12949E-17 kpt; spin; max resid(k); each
band:
6.51E-18 1.48E-17 4.28E-18 2.84E-18 2.14E-17 1.77E-17 2.70E-17 4.64E-17
5.13E-17
0.3750 -0.3750 0.1250 1 7.34678E-17 kpt; spin; max resid(k); each
band:
6.46E-18 2.10E-17 7.44E-18 2.12E-17 1.92E-17 1.53E-17 7.27E-17 7.35E-17
4.28E-17
-0.3750 -0.3750 0.1250 1 1.03545E-16 kpt; spin; max resid(k); each
band:
1.18E-17 1.89E-17 8.18E-18 1.38E-17 1.99E-17 2.62E-17 6.04E-17 1.04E-16
7.89E-17
-0.1250 -0.3750 0.1250 1 5.97596E-17 kpt; spin; max resid(k); each
band:
1.08E-17 1.61E-17 2.43E-18 1.42E-17 1.25E-17 1.96E-17 4.82E-17 3.97E-17
5.98E-17
0.1250 -0.1250 0.1250 1 4.90573E-17 kpt; spin; max resid(k); each
band:
9.38E-18 2.70E-18 7.12E-18 1.30E-17 1.52E-17 1.94E-17 2.52E-17 3.05E-17
4.91E-17
0.3750 -0.1250 0.1250 1 6.87253E-17 kpt; spin; max resid(k); each
band:
7.16E-18 1.32E-17 3.52E-18 1.33E-17 1.91E-17 1.27E-17 5.78E-17 6.87E-17
3.70E-17
0.1250 0.3750 0.3750 1 9.22081E-17 kpt; spin; max resid(k); each
band:
8.42E-18 1.07E-17 5.58E-18 1.67E-17 1.36E-17 1.12E-17 5.51E-17 9.22E-17
2.10E-17
0.3750 0.3750 0.3750 1 6.81462E-17 kpt; spin; max resid(k); each
band:
1.65E-18 1.97E-18 9.02E-19 9.45E-18 2.35E-17 1.54E-17 6.81E-17 1.97E-17
5.49E-17
-0.3750 0.3750 0.3750 1 9.60421E-17 kpt; spin; max resid(k); each
band:
7.36E-18 2.29E-17 1.80E-18 1.17E-17 9.92E-18 1.69E-17 9.60E-17 2.11E-17
9.46E-17
-0.1250 0.3750 0.3750 1 1.75228E-16 kpt; spin; max resid(k); each
band:
1.76E-17 1.80E-17 6.35E-18 8.22E-18 9.18E-18 8.89E-18 6.46E-17 1.78E-17
1.75E-16
0.1250 -0.3750 0.3750 1 9.23758E-17 kpt; spin; max resid(k); each
band:
1.01E-17 1.66E-17 1.28E-17 9.82E-18 1.37E-17 1.92E-17 6.56E-17 9.24E-17
8.31E-17
0.3750 -0.3750 0.3750 1 6.99789E-17 kpt; spin; max resid(k); each
band:
6.35E-18 1.44E-17 5.92E-18 1.33E-17 1.96E-17 1.48E-17 7.00E-17 5.54E-17
4.14E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.12300462E+02 eigvalue= 1.87794094E+01 local=
-3.95299340E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.70761909E+02 Hartree= 2.11042731E+01 xc=
-1.36078393E+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= -1.34025530E+01 enl1=
-5.25726865E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.56438177E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.65614396E+01 fr.nonlo= 3.46750767E-01 Ewald=
-9.23610282E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2028269850E+01 Ha. Also 2DEtotal= 0.551920307636E+02 eV
(2DErelax= -8.5643817708E+01 Ha. 2DEnonrelax= 8.7672087558E+01 Ha)
( non-var. 2DEtotal : 2.0282698474E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 4 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
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5047 for ikpt= 5
P newkpt: treating 9 bands with npw= 5049 for ikpt= 6
P newkpt: treating 9 bands with npw= 5065 for ikpt= 7
P newkpt: treating 9 bands with npw= 5052 for ikpt= 8
P newkpt: treating 9 bands with npw= 5058 for ikpt= 9
P newkpt: treating 9 bands with npw= 5065 for ikpt= 10
P newkpt: treating 9 bands with npw= 5044 for ikpt= 11
P newkpt: treating 9 bands with npw= 5052 for ikpt= 12
P newkpt: treating 9 bands with npw= 5029 for ikpt= 13
P newkpt: treating 9 bands with npw= 5052 for ikpt= 14
P newkpt: treating 9 bands with npw= 5052 for ikpt= 15
P newkpt: treating 9 bands with npw= 5029 for ikpt= 16
P newkpt: treating 9 bands with npw= 5047 for ikpt= 17
P newkpt: treating 9 bands with npw= 5049 for ikpt= 18
P newkpt: treating 9 bands with npw= 5065 for ikpt= 19
P newkpt: treating 9 bands with npw= 5052 for ikpt= 20
P newkpt: treating 9 bands with npw= 5049 for ikpt= 21
P newkpt: treating 9 bands with npw= 5039 for ikpt= 22
P newkpt: treating 9 bands with npw= 5062 for ikpt= 23
P newkpt: treating 9 bands with npw= 5044 for ikpt= 24
P newkpt: treating 9 bands with npw= 5065 for ikpt= 25
P newkpt: treating 9 bands with npw= 5062 for ikpt= 26
P newkpt: treating 9 bands with npw= 5062 for ikpt= 27
P newkpt: treating 9 bands with npw= 5065 for ikpt= 28
P newkpt: treating 9 bands with npw= 5052 for ikpt= 29
P newkpt: treating 9 bands with npw= 5044 for ikpt= 30
P newkpt: treating 9 bands with npw= 5065 for ikpt= 31
P newkpt: treating 9 bands with npw= 5058 for ikpt= 32
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 25.733901172244 -6.783E+01 5.702E-01 7.290E+04
ETOT 2 11.404813410204 -1.433E+01 2.623E-01 2.121E+04
ETOT 3 8.8876829282095 -2.517E+00 1.256E-01 8.749E+03
ETOT 4 8.3154779668973 -5.722E-01 4.827E-02 7.863E+03
ETOT 5 6.8291990534568 -1.486E+00 4.971E-03 3.463E+03
ETOT 6 6.1999915426186 -6.292E-01 1.023E-02 4.889E+02
ETOT 7 284.83876379839 2.786E+02 1.931E+00 1.187E+06
ETOT 8 172.70817859231 -1.121E+02 7.950E-01 7.507E+05
ETOT 9 271.05703882712 9.835E+01 1.581E+00 8.311E+05
ETOT 10 156.61774624074 -1.144E+02 3.590E+00 5.947E+05
ETOT 11 136.51023457690 -2.011E+01 8.768E-01 5.794E+05
ETOT 12 73.495558341246 -6.301E+01 3.202E-01 3.162E+05
ETOT 13 12.011318434429 -6.148E+01 4.055E-01 1.712E+04
ETOT 14 8.6352065006153 -3.376E+00 6.225E-01 9.263E+03
ETOT 15 6.8539129033508 -1.781E+00 7.393E-02 2.621E+03
ETOT 16 6.6839134228347 -1.700E-01 4.516E-02 2.670E+03
ETOT 17 6.5480397134679 -1.359E-01 1.108E-02 2.630E+03
ETOT 18 6.3726043652895 -1.754E-01 6.119E-03 1.786E+03
ETOT 19 6.1689480960680 -2.037E-01 1.397E-03 5.718E+02
ETOT 20 6.1197473669419 -4.920E-02 4.624E-03 3.631E+02
ETOT 21 6.0838608537282 -3.589E-02 8.272E-04 7.095E+01
ETOT 22 6.0783648492278 -5.496E-03 5.032E-04 9.027E+01
ETOT 23 6.0693425462153 -9.022E-03 5.844E-05 4.909E+01
ETOT 24 6.0652682825452 -4.074E-03 1.670E-04 1.103E+01
ETOT 25 6.0648049928636 -4.633E-04 1.377E-04 7.309E+00
ETOT 26 6.0640190524040 -7.859E-04 2.417E-05 3.768E+00
ETOT 27 6.0637712435020 -2.478E-04 1.581E-05 1.184E+00
ETOT 28 6.0636467503051 -1.245E-04 1.220E-05 1.170E+00
ETOT 29 6.0634813321191 -1.654E-04 1.129E-06 4.605E-01
ETOT 30 6.0634516249598 -2.971E-05 5.301E-06 2.533E-01
ETOT 31 6.0634457194587 -5.906E-06 3.059E-07 2.248E-01
ETOT 32 6.0634253473954 -2.037E-05 4.424E-07 1.142E-01
ETOT 33 6.0634153828678 -9.965E-06 9.098E-08 3.594E-02
ETOT 34 6.0634156820686 2.992E-07 1.301E-07 4.274E-02
ETOT 35 6.0634096535550 -6.029E-06 2.781E-08 1.206E-02
ETOT 36 6.0634086020754 -1.051E-06 1.411E-07 3.683E-03
ETOT 37 6.0634080714189 -5.307E-07 2.948E-08 1.476E-03
ETOT 38 6.0634079147094 -1.567E-07 9.390E-09 5.029E-04
ETOT 39 6.0634079313101 1.660E-08 2.450E-09 2.789E-04
ETOT 40 6.0634079032665 -2.804E-08 2.267E-09 2.976E-04
ETOT 41 6.0634078646810 -3.859E-08 2.487E-10 1.130E-04
ETOT 42 6.0634078628011 -1.880E-09 5.567E-10 7.013E-05
ETOT 43 6.0634078580300 -4.771E-09 5.088E-11 3.586E-05
ETOT 44 6.0634078561746 -1.855E-09 1.835E-10 2.019E-05
ETOT 45 6.0634078551886 -9.860E-10 1.916E-11 4.817E-06
ETOT 46 6.0634078547621 -4.265E-10 2.780E-11 2.051E-06
ETOT 47 6.0634078546593 -1.027E-10 5.048E-12 2.567E-07
ETOT 48 6.0634078546103 -4.906E-11 6.558E-12 1.288E-07
ETOT 49 6.0634078545997 -1.052E-11 1.292E-12 7.957E-08
ETOT 50 6.0634078545924 -7.319E-12 1.389E-12 6.127E-08
ETOT 51 6.0634078545912 -1.222E-12 3.662E-13 4.524E-08
ETOT 52 6.0634078545889 -2.359E-12 3.659E-13 2.618E-08
ETOT 53 6.0634078545867 -2.160E-12 1.626E-13 7.160E-09
ETOT 54 6.0634078545866 -8.527E-14 1.066E-13 4.171E-09
ETOT 55 6.0634078545860 -5.684E-13 3.991E-14 3.589E-10
ETOT 56 6.0634078545863 2.274E-13 3.080E-14 1.572E-10
ETOT 57 6.0634078545869 5.969E-13 9.189E-15 1.098E-10
ETOT 58 6.0634078545849 -1.918E-12 6.029E-15 8.101E-11
At SCF step 58 vres2 = 8.10E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF28
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF29
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF30
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.0675E-16; max= 6.0286E-15
0.1250 0.1250 0.1250 1 1.93172E-16 kpt; spin; max resid(k); each
band:
8.19E-18 6.14E-18 1.02E-17 3.77E-17 4.30E-17 5.67E-17 1.92E-16 1.53E-16
1.93E-16
0.3750 0.1250 0.1250 1 1.99506E-16 kpt; spin; max resid(k); each
band:
2.28E-17 1.09E-17 5.03E-18 7.07E-17 3.41E-17 7.25E-17 2.00E-16 1.15E-16
7.24E-17
-0.3750 0.1250 0.1250 1 2.50759E-16 kpt; spin; max resid(k); each
band:
1.09E-17 3.30E-17 4.02E-18 8.73E-18 3.54E-17 4.04E-17 1.12E-16 2.51E-16
2.08E-16
-0.1250 0.1250 0.1250 1 5.83910E-16 kpt; spin; max resid(k); each
band:
1.59E-17 9.70E-18 6.79E-18 3.53E-17 3.34E-17 7.91E-17 6.32E-17 5.84E-16
2.74E-16
0.1250 0.3750 0.1250 1 1.76891E-16 kpt; spin; max resid(k); each
band:
2.07E-17 1.02E-17 8.25E-18 5.33E-17 7.75E-17 7.12E-17 5.71E-17 5.56E-17
1.77E-16
0.3750 0.3750 0.1250 1 1.14187E-15 kpt; spin; max resid(k); each
band:
3.12E-17 2.49E-17 8.38E-18 5.59E-17 3.95E-17 6.63E-17 7.53E-17 1.14E-15
9.42E-16
-0.3750 0.3750 0.1250 1 2.69053E-15 kpt; spin; max resid(k); each
band:
3.36E-17 8.01E-17 9.29E-18 3.46E-17 7.13E-17 1.99E-16 2.33E-16 1.42E-16
2.69E-15
-0.1250 0.3750 0.1250 1 3.93691E-16 kpt; spin; max resid(k); each
band:
4.48E-17 5.86E-17 4.49E-18 6.55E-17 3.24E-17 1.00E-16 4.68E-17 1.93E-16
3.94E-16
0.1250 -0.3750 0.1250 1 1.74419E-16 kpt; spin; max resid(k); each
band:
9.47E-18 2.25E-17 1.02E-17 5.36E-18 4.93E-17 4.65E-17 1.74E-16 7.50E-17
4.12E-17
0.3750 -0.3750 0.1250 1 3.30126E-15 kpt; spin; max resid(k); each
band:
4.07E-17 4.77E-17 3.31E-17 5.58E-17 2.66E-17 1.48E-16 2.77E-16 3.30E-15
9.53E-17
-0.3750 -0.3750 0.1250 1 3.17312E-15 kpt; spin; max resid(k); each
band:
5.50E-17 2.45E-17 1.98E-17 3.37E-17 1.79E-16 4.90E-17 2.21E-16 3.17E-15
2.53E-15
-0.1250 -0.3750 0.1250 1 5.52867E-16 kpt; spin; max resid(k); each
band:
3.57E-17 3.46E-17 5.04E-18 5.80E-17 4.63E-17 2.82E-17 1.39E-16 6.11E-17
5.53E-16
0.1250 -0.1250 0.1250 1 1.60622E-16 kpt; spin; max resid(k); each
band:
1.49E-17 5.35E-18 1.13E-17 6.26E-17 5.19E-17 8.13E-17 1.61E-16 5.64E-17
4.41E-17
0.3750 -0.1250 0.1250 1 1.76304E-16 kpt; spin; max resid(k); each
band:
3.04E-17 3.99E-17 1.20E-17 5.42E-17 4.03E-17 4.37E-17 1.76E-16 1.31E-16
7.01E-17
-0.3750 -0.1250 0.1250 1 1.01177E-15 kpt; spin; max resid(k); each
band:
3.96E-17 3.20E-17 7.36E-18 5.42E-17 1.83E-17 4.24E-17 3.62E-17 1.01E-15
7.73E-17
-0.1250 -0.1250 0.1250 1 3.70177E-16 kpt; spin; max resid(k); each
band:
2.28E-17 6.22E-18 1.22E-17 8.21E-17 2.49E-17 1.03E-16 7.44E-17 2.32E-16
3.70E-16
0.1250 0.1250 0.3750 1 1.83112E-16 kpt; spin; max resid(k); each
band:
2.24E-17 8.83E-18 9.38E-18 3.81E-17 6.74E-17 8.84E-17 1.83E-16 1.55E-16
7.18E-17
0.3750 0.1250 0.3750 1 2.84159E-16 kpt; spin; max resid(k); each
band:
3.94E-17 1.70E-17 2.17E-17 5.61E-17 7.24E-17 6.64E-17 2.84E-16 5.82E-17
8.04E-17
-0.3750 0.1250 0.3750 1 1.01202E-16 kpt; spin; max resid(k); each
band:
1.51E-17 5.05E-17 1.54E-17 2.69E-17 4.16E-17 7.70E-17 1.01E-16 7.45E-17
4.73E-17
-0.1250 0.1250 0.3750 1 9.27154E-16 kpt; spin; max resid(k); each
band:
3.76E-17 4.63E-17 5.83E-18 4.44E-17 1.68E-17 9.89E-17 6.85E-17 9.27E-16
5.32E-17
0.1250 0.3750 0.3750 1 1.36034E-15 kpt; spin; max resid(k); each
band:
3.30E-17 5.09E-17 6.19E-18 2.01E-16 4.75E-17 1.94E-17 1.50E-17 1.36E-15
6.09E-16
0.3750 0.3750 0.3750 1 1.21279E-16 kpt; spin; max resid(k); each
band:
4.66E-18 8.24E-18 5.73E-18 1.92E-17 5.26E-17 7.63E-17 6.96E-17 1.21E-16
1.21E-16
-0.3750 0.3750 0.3750 1 1.02409E-15 kpt; spin; max resid(k); each
band:
1.30E-17 9.46E-17 7.12E-18 4.62E-17 4.63E-17 1.87E-17 5.85E-17 8.46E-16
1.02E-15
-0.1250 0.3750 0.3750 1 6.02862E-15 kpt; spin; max resid(k); each
band:
6.53E-17 1.10E-16 7.67E-18 2.42E-17 9.11E-17 4.23E-17 1.30E-16 5.89E-15
6.03E-15
0.1250 -0.3750 0.3750 1 3.56626E-15 kpt; spin; max resid(k); each
band:
4.11E-17 6.15E-17 1.52E-17 5.28E-17 3.09E-17 1.19E-16 7.11E-17 3.57E-15
1.95E-16
0.3750 -0.3750 0.3750 1 2.18779E-16 kpt; spin; max resid(k); each
band:
1.48E-17 6.92E-17 1.51E-17 3.05E-17 3.26E-17 1.85E-17 2.19E-16 8.07E-17
1.77E-17
-0.3750 -0.3750 0.3750 1 4.31437E-16 kpt; spin; max resid(k); each
band:
2.79E-17 7.03E-17 1.03E-17 5.41E-17 4.15E-17 6.95E-17 4.31E-16 2.02E-16
2.50E-16
-0.1250 -0.3750 0.3750 1 4.07183E-15 kpt; spin; max resid(k); each
band:
4.14E-17 9.73E-17 6.41E-18 3.33E-17 2.66E-17 1.55E-16 1.34E-16 2.84E-16
4.07E-15
0.1250 -0.1250 0.3750 1 1.29755E-16 kpt; spin; max resid(k); each
band:
2.90E-17 4.30E-17 7.33E-18 6.25E-17 3.29E-17 4.03E-17 1.30E-16 7.67E-17
4.26E-17
0.3750 -0.1250 0.3750 1 3.66917E-16 kpt; spin; max resid(k); each
band:
9.42E-17 2.17E-17 2.71E-17 3.73E-17 5.57E-17 3.93E-17 3.67E-16 8.83E-17
1.41E-16
-0.3750 -0.1250 0.3750 1 5.39933E-16 kpt; spin; max resid(k); each
band:
2.20E-17 5.04E-17 1.46E-17 2.82E-17 4.98E-17 7.81E-17 5.40E-16 2.02E-16
7.12E-17
-0.1250 -0.1250 0.3750 1 1.57596E-16 kpt; spin; max resid(k); each
band:
9.06E-18 3.25E-17 8.15E-18 6.10E-18 5.52E-17 3.79E-17 1.42E-16 1.05E-16
1.58E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.16007045E+02 eigvalue= 2.05019674E+01 local=
-4.04157931E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.74441810E+02 Hartree= 2.33224737E+01 xc=
-1.44033866E+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= -1.75140726E+01 enl1=
-5.54656570E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.74982333E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 7.31616805E+01 fr.nonlo= 1.94649023E-01 Ewald=
2.02053116E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.6063407855E+01 Ha. Also 2DEtotal= 0.164993722511E+03 eV
(2DErelax= -8.7498233277E+01 Ha. 2DEnonrelax= 9.3561641131E+01 Ha)
( non-var. 2DEtotal : 6.0634077186E+00 Ha)
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.
The perturbation idir= 1 ipert= 7 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 7 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 7 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
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.
The perturbation idir= 1 ipert= 9 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 9 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 9 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
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
Ca2RuH6_phonGamma_444x30o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 5023, make ikpt,npw= 1 5023
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 2 5047
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 3 5058
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 4 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 5 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 6 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 7 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 8 5052
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 9 5058
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 10 5065
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 11 5044
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 12 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 13 5029
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 14 5052
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 15 5052
- newkpt: read input wf with ikpt,npw= 4 5029, make ikpt,npw= 16 5029
- newkpt: read input wf with ikpt,npw= 2 5047, make ikpt,npw= 17 5047
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 18 5049
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 19 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 20 5052
- newkpt: read input wf with ikpt,npw= 5 5049, make ikpt,npw= 21 5049
- newkpt: read input wf with ikpt,npw= 9 5039, make ikpt,npw= 22 5039
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 23 5062
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 24 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 25 5065
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 26 5062
- newkpt: read input wf with ikpt,npw= 10 5062, make ikpt,npw= 27 5062
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 28 5065
- newkpt: read input wf with ikpt,npw= 7 5052, make ikpt,npw= 29 5052
- newkpt: read input wf with ikpt,npw= 8 5044, make ikpt,npw= 30 5044
- newkpt: read input wf with ikpt,npw= 6 5065, make ikpt,npw= 31 5065
- newkpt: read input wf with ikpt,npw= 3 5058, make ikpt,npw= 32 5058
Initialisation of the first-order wave-functions :
ireadwf= 0
P newkpt: treating 9 bands with npw= 5023 for ikpt= 1
P newkpt: treating 9 bands with npw= 5047 for ikpt= 2
P newkpt: treating 9 bands with npw= 5058 for ikpt= 3
P newkpt: treating 9 bands with npw= 5029 for ikpt= 4
P newkpt: treating 9 bands with npw= 5047 for ikpt= 5
P newkpt: treating 9 bands with npw= 5049 for ikpt= 6
P newkpt: treating 9 bands with npw= 5065 for ikpt= 7
P newkpt: treating 9 bands with npw= 5052 for ikpt= 8
P newkpt: treating 9 bands with npw= 5058 for ikpt= 9
P newkpt: treating 9 bands with npw= 5065 for ikpt= 10
P newkpt: treating 9 bands with npw= 5044 for ikpt= 11
P newkpt: treating 9 bands with npw= 5052 for ikpt= 12
P newkpt: treating 9 bands with npw= 5029 for ikpt= 13
P newkpt: treating 9 bands with npw= 5052 for ikpt= 14
P newkpt: treating 9 bands with npw= 5052 for ikpt= 15
P newkpt: treating 9 bands with npw= 5029 for ikpt= 16
P newkpt: treating 9 bands with npw= 5047 for ikpt= 17
P newkpt: treating 9 bands with npw= 5049 for ikpt= 18
P newkpt: treating 9 bands with npw= 5065 for ikpt= 19
P newkpt: treating 9 bands with npw= 5052 for ikpt= 20
P newkpt: treating 9 bands with npw= 5049 for ikpt= 21
P newkpt: treating 9 bands with npw= 5039 for ikpt= 22
P newkpt: treating 9 bands with npw= 5062 for ikpt= 23
P newkpt: treating 9 bands with npw= 5044 for ikpt= 24
P newkpt: treating 9 bands with npw= 5065 for ikpt= 25
P newkpt: treating 9 bands with npw= 5062 for ikpt= 26
P newkpt: treating 9 bands with npw= 5062 for ikpt= 27
P newkpt: treating 9 bands with npw= 5065 for ikpt= 28
P newkpt: treating 9 bands with npw= 5052 for ikpt= 29
P newkpt: treating 9 bands with npw= 5044 for ikpt= 30
P newkpt: treating 9 bands with npw= 5065 for ikpt= 31
P newkpt: treating 9 bands with npw= 5058 for ikpt= 32
-loper3 : read the ddk wavefunctions from file:
Ca2RuH6_phonGamma_444x30o_DS2_1WF28
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -73.214602526646 -7.321E+01 2.944E+00 8.302E+04
ETOT 2 -91.944891833519 -1.873E+01 2.277E+00 3.716E+04
ETOT 3 -98.846740678350 -6.902E+00 2.089E-01 4.199E+03
ETOT 4 -99.633991029922 -7.873E-01 2.141E-01 2.344E+03
ETOT 5 -99.883166381336 -2.492E-01 2.100E-02 1.615E+03
ETOT 6 -100.18579451612 -3.026E-01 2.315E-02 1.225E+02
ETOT 7 -99.760171114191 4.256E-01 1.614E-02 2.701E+03
ETOT 8 -91.718644542063 8.042E+00 2.181E-01 4.238E+04
ETOT 9 -94.074498339357 -2.356E+00 2.369E-02 3.071E+04
ETOT 10 -99.808581830118 -5.734E+00 7.023E-02 1.153E+03
ETOT 11 -100.04124650110 -2.327E-01 1.076E-02 7.562E+02
ETOT 12 -100.13627656118 -9.503E-02 1.786E-03 4.926E+02
ETOT 13 -100.17605341280 -3.978E-02 1.125E-03 3.232E+02
ETOT 14 -100.19788769043 -2.183E-02 2.100E-04 2.176E+02
ETOT 15 -100.22885932036 -3.097E-02 6.819E-04 2.851E+01
ETOT 16 -100.23461548713 -5.756E-03 7.768E-04 1.155E+01
ETOT 17 -100.23614059635 -1.525E-03 7.893E-05 1.975E+00
ETOT 18 -100.23657398982 -4.334E-04 7.194E-05 8.679E-01
ETOT 19 -100.23667029667 -9.631E-05 4.810E-06 4.693E-01
ETOT 20 -100.23658085214 8.944E-05 5.077E-06 1.104E+00
ETOT 21 -100.23672547137 -1.446E-04 1.982E-06 3.145E-01
ETOT 22 -100.23676271187 -3.724E-05 7.963E-07 1.296E-01
ETOT 23 -100.23677338765 -1.068E-05 3.847E-07 5.952E-02
ETOT 24 -100.23678275973 -9.372E-06 9.420E-08 8.047E-04
ETOT 25 -100.23678338385 -6.241E-07 1.221E-07 2.840E-04
ETOT 26 -100.23678347249 -8.864E-08 6.912E-09 1.601E-04
ETOT 27 -100.23678353882 -6.632E-08 1.169E-08 5.474E-05
ETOT 28 -100.23678354154 -2.722E-09 1.544E-09 4.958E-05
ETOT 29 -100.23678355227 -1.073E-08 4.809E-10 2.780E-05
ETOT 30 -100.23678355724 -4.967E-09 2.183E-10 8.184E-06
ETOT 31 -100.23678355768 -4.407E-10 6.921E-11 6.344E-06
ETOT 32 -100.23678355796 -2.864E-10 1.322E-11 4.331E-06
ETOT 33 -100.23678355838 -4.164E-10 1.283E-11 4.376E-07
ETOT 34 -100.23678355842 -3.428E-11 6.036E-13 6.069E-07
ETOT 35 -100.23678355845 -3.696E-11 3.632E-13 3.730E-07
ETOT 36 -100.23678355849 -3.929E-11 7.389E-13 2.780E-08
ETOT 37 -100.23678355849 -1.307E-12 7.353E-14 1.828E-08
ETOT 38 -100.23678355849 -1.236E-12 3.021E-14 6.671E-09
ETOT 39 -100.23678355849 -8.669E-13 4.433E-15 4.742E-09
ETOT 40 -100.23678355849 7.105E-13 3.721E-15 3.287E-10
ETOT 41 -100.23678355850 -9.663E-13 5.294E-16 1.886E-10
ETOT 42 -100.23678355850 -3.695E-13 3.013E-16 1.219E-10
ETOT 43 -100.23678355850 5.969E-13 1.714E-17 1.143E-10
ETOT 44 -100.23678355850 -5.400E-13 7.518E-18 7.960E-11
At SCF step 44 vres2 = 7.96E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF28
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF29
-open ddk wf file :Ca2RuH6_phonGamma_444x30o_DS2_1WF30
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.9234E-19; max= 7.5182E-18
0.1250 0.1250 0.1250 1 6.00851E-19 kpt; spin; max resid(k); each
band:
1.32E-19 2.56E-20 2.84E-20 2.88E-19 8.63E-20 6.01E-19 2.69E-19 1.90E-19
4.69E-19
0.3750 0.1250 0.1250 1 1.38672E-18 kpt; spin; max resid(k); each
band:
1.01E-19 4.01E-20 2.58E-20 9.68E-19 8.73E-19 5.15E-19 1.39E-18 2.53E-19
1.00E-18
-0.3750 0.1250 0.1250 1 5.50557E-18 kpt; spin; max resid(k); each
band:
1.11E-19 1.12E-19 1.16E-20 5.58E-20 1.39E-18 1.77E-19 5.51E-18 9.03E-19
9.94E-20
-0.1250 0.1250 0.1250 1 2.01701E-18 kpt; spin; max resid(k); each
band:
1.16E-19 3.85E-20 1.90E-20 2.02E-18 2.03E-19 4.96E-19 1.54E-18 1.20E-18
8.38E-20
0.1250 0.3750 0.1250 1 2.76058E-18 kpt; spin; max resid(k); each
band:
1.74E-19 2.17E-19 3.00E-20 4.96E-19 1.22E-18 2.76E-18 2.73E-19 8.41E-19
3.85E-19
0.3750 0.3750 0.1250 1 2.24696E-18 kpt; spin; max resid(k); each
band:
2.41E-19 2.07E-19 1.32E-19 1.08E-18 3.90E-19 2.25E-18 1.21E-18 7.02E-19
2.04E-18
-0.3750 0.3750 0.1250 1 2.69565E-18 kpt; spin; max resid(k); each
band:
4.24E-19 3.06E-19 4.83E-20 8.80E-19 9.76E-19 6.05E-19 2.32E-18 2.46E-18
2.70E-18
-0.1250 0.3750 0.1250 1 1.74316E-18 kpt; spin; max resid(k); each
band:
5.00E-19 3.81E-19 7.63E-20 7.69E-19 1.39E-18 1.20E-18 1.20E-18 1.74E-18
1.04E-18
0.1250 -0.3750 0.1250 1 2.53192E-18 kpt; spin; max resid(k); each
band:
1.26E-19 5.29E-19 4.75E-20 3.14E-19 5.86E-19 2.53E-18 5.77E-19 7.73E-19
1.40E-18
0.3750 -0.3750 0.1250 1 2.39412E-18 kpt; spin; max resid(k); each
band:
7.95E-19 3.66E-19 1.86E-19 1.72E-19 1.38E-18 7.68E-19 2.27E-18 1.68E-18
2.39E-18
-0.3750 -0.3750 0.1250 1 2.23229E-18 kpt; spin; max resid(k); each
band:
4.89E-19 1.89E-19 8.95E-20 1.76E-19 3.36E-19 2.09E-18 1.28E-18 2.23E-18
1.42E-18
-0.1250 -0.3750 0.1250 1 1.71453E-18 kpt; spin; max resid(k); each
band:
1.64E-19 3.87E-19 6.32E-20 2.84E-19 1.66E-18 1.71E-18 1.09E-18 1.28E-18
9.54E-19
0.1250 -0.1250 0.1250 1 2.14304E-18 kpt; spin; max resid(k); each
band:
4.66E-19 3.76E-20 5.25E-20 1.54E-18 2.14E-18 7.42E-19 7.65E-19 2.75E-19
9.95E-19
0.3750 -0.1250 0.1250 1 7.51824E-18 kpt; spin; max resid(k); each
band:
2.41E-19 2.77E-19 4.72E-20 7.23E-19 1.81E-19 4.36E-19 2.66E-18 7.52E-18
1.41E-18
-0.3750 -0.1250 0.1250 1 2.98530E-18 kpt; spin; max resid(k); each
band:
2.15E-19 2.64E-19 4.63E-20 6.93E-19 6.29E-19 4.46E-19 2.58E-18 2.99E-18
1.37E-18
-0.1250 -0.1250 0.1250 1 2.01599E-18 kpt; spin; max resid(k); each
band:
2.99E-19 3.57E-20 5.42E-20 1.58E-18 2.02E-18 6.87E-19 7.96E-19 2.93E-19
9.34E-19
0.1250 0.1250 0.3750 1 3.02521E-18 kpt; spin; max resid(k); each
band:
2.29E-19 2.16E-19 3.02E-20 4.66E-19 1.26E-18 3.03E-18 7.47E-20 8.08E-19
3.94E-19
0.3750 0.1250 0.3750 1 2.12744E-18 kpt; spin; max resid(k); each
band:
3.34E-19 2.06E-19 1.17E-19 9.90E-19 3.70E-19 1.82E-18 1.20E-18 8.48E-19
2.13E-18
-0.3750 0.1250 0.3750 1 2.89708E-18 kpt; spin; max resid(k); each
band:
4.24E-19 3.04E-19 3.57E-20 7.51E-19 9.08E-19 5.48E-19 1.97E-18 2.55E-18
2.90E-18
-0.1250 0.1250 0.3750 1 1.72962E-18 kpt; spin; max resid(k); each
band:
5.48E-19 3.77E-19 7.54E-20 7.30E-19 1.44E-18 1.14E-18 1.21E-18 1.73E-18
1.05E-18
0.1250 0.3750 0.3750 1 2.21979E-18 kpt; spin; max resid(k); each
band:
2.77E-19 8.30E-20 1.90E-19 2.98E-19 2.22E-18 1.97E-19 9.56E-19 1.23E-18
7.67E-20
0.3750 0.3750 0.3750 1 2.47253E-18 kpt; spin; max resid(k); each
band:
9.21E-20 2.25E-20 3.99E-20 6.50E-19 4.00E-19 2.47E-18 1.14E-19 1.07E-19
9.34E-19
-0.3750 0.3750 0.3750 1 3.01603E-18 kpt; spin; max resid(k); each
band:
4.25E-19 3.17E-19 5.35E-20 3.70E-19 1.43E-18 1.77E-19 2.01E-18 7.70E-20
3.02E-18
-0.1250 0.3750 0.3750 1 4.31169E-18 kpt; spin; max resid(k); each
band:
5.65E-19 6.90E-20 4.02E-20 5.90E-19 1.07E-18 5.12E-19 1.43E-18 2.56E-19
4.31E-18
0.1250 -0.3750 0.3750 1 2.01053E-18 kpt; spin; max resid(k); each
band:
4.46E-19 3.96E-19 9.55E-20 7.61E-19 2.69E-19 1.75E-18 1.29E-18 2.01E-18
1.29E-18
0.3750 -0.3750 0.3750 1 4.78681E-18 kpt; spin; max resid(k); each
band:
9.38E-19 3.78E-19 8.22E-20 4.66E-19 6.45E-19 4.79E-18 5.45E-19 2.52E-18
1.06E-18
-0.3750 -0.3750 0.3750 1 4.54583E-18 kpt; spin; max resid(k); each
band:
7.56E-19 3.78E-19 8.92E-20 4.65E-19 5.54E-19 4.55E-18 4.96E-19 2.45E-18
1.31E-18
-0.1250 -0.3750 0.3750 1 2.10447E-18 kpt; spin; max resid(k); each
band:
6.35E-19 4.00E-19 9.38E-20 7.30E-19 2.33E-19 2.09E-18 1.42E-18 2.10E-18
1.23E-18
0.1250 -0.1250 0.3750 1 1.71466E-18 kpt; spin; max resid(k); each
band:
2.30E-19 3.93E-19 7.76E-20 2.81E-19 1.66E-18 1.71E-18 1.03E-18 1.15E-18
1.00E-18
0.3750 -0.1250 0.3750 1 2.30044E-18 kpt; spin; max resid(k); each
band:
5.55E-19 2.19E-19 9.22E-20 2.39E-19 3.51E-19 2.18E-18 1.25E-18 2.30E-18
1.67E-18
-0.3750 -0.1250 0.3750 1 2.42141E-18 kpt; spin; max resid(k); each
band:
8.02E-19 3.69E-19 1.83E-19 1.42E-19 1.42E-18 7.67E-19 1.85E-18 1.76E-18
2.42E-18
-0.1250 -0.1250 0.3750 1 2.54599E-18 kpt; spin; max resid(k); each
band:
1.17E-19 4.87E-19 4.54E-20 2.92E-19 6.23E-19 2.55E-18 4.90E-19 6.27E-19
1.43E-18
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.99943315E+02 eigvalue= 1.10340555E+02 local=
-5.52154052E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -2.00473567E+02 Hartree= 1.84751321E+01 xc=
-9.93837817E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= -4.63368436E+02 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.00236784E+02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1002367836E+03 Ha. Also 2DEtotal= -0.272758165845E+04 eV
( non-var. 2DEtotal : -1.0023678350E+02 Ha)
The perturbation idir= 2 ipert= 11 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 11 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
================================================================================
---- 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 4.4416842566 0.0000000000
1 1 2 1 2.2258439589 0.0000000000
1 1 3 1 2.2258439589 0.0000000000
1 1 1 2 -1.3425245047 0.0000000000
1 1 2 2 -0.6712996486 0.0000000000
1 1 3 2 -0.6712996486 0.0000000000
1 1 1 3 -1.3578586005 0.0000000000
1 1 2 3 -0.6788471217 0.0000000000
1 1 3 3 -0.6788471217 0.0000000000
1 1 1 4 -0.5611368082 0.0000000000
1 1 2 4 -0.2805112853 0.0000000000
1 1 3 4 -0.2804473569 0.0000000000
1 1 1 5 -0.0896255078 0.0000000000
1 1 2 5 -0.0448609923 0.0000000000
1 1 3 5 -0.0448609923 0.0000000000
1 1 1 6 -0.2697799103 0.0000000000
1 1 2 6 -0.2805612835 0.0000000000
1 1 3 6 -0.2249838894 0.0000000000
1 1 1 7 -0.2698800607 0.0000000000
1 1 2 7 -0.0447767153 0.0000000000
1 1 3 7 0.0107005044 0.0000000000
1 1 1 8 -0.2697799103 0.0000000000
1 1 2 8 -0.2249838894 0.0000000000
1 1 3 8 -0.2805612835 0.0000000000
1 1 1 9 -0.2698800607 0.0000000000
1 1 2 9 0.0107005044 0.0000000000
1 1 3 9 -0.0447767153 0.0000000000
1 1 1 11 0.6472896839 0.0000000000
1 1 2 11 0.0004442741 0.0000000000
1 1 3 11 0.0004442741 0.0000000000
2 1 1 1 2.2258439589 0.0000000000
2 1 2 1 4.4416842566 0.0000000000
2 1 3 1 2.2258439589 0.0000000000
2 1 1 2 -0.6712996486 0.0000000000
2 1 2 2 -1.3425245047 0.0000000000
2 1 3 2 -0.6712996486 0.0000000000
2 1 1 3 -0.6789315700 0.0000000000
2 1 2 3 -1.3578586005 0.0000000000
2 1 3 3 -0.6788471217 0.0000000000
2 1 1 4 -0.2805612933 0.0000000000
2 1 2 4 -0.2698275922 0.0000000000
2 1 3 4 -0.2249838894 0.0000000000
2 1 1 5 -0.0447767153 0.0000000000
2 1 2 5 -0.2698800607 0.0000000000
2 1 3 5 0.0107005044 0.0000000000
2 1 1 6 -0.2804473569 0.0000000000
2 1 2 6 -0.5611368082 0.0000000000
2 1 3 6 -0.2805112853 0.0000000000
2 1 1 7 -0.0448609923 0.0000000000
2 1 2 7 -0.0896255078 0.0000000000
2 1 3 7 -0.0448609923 0.0000000000
2 1 1 8 -0.2249838894 0.0000000000
2 1 2 8 -0.2697799103 0.0000000000
2 1 3 8 -0.2805612835 0.0000000000
2 1 1 9 0.0107005044 0.0000000000
2 1 2 9 -0.2698800607 0.0000000000
2 1 3 9 -0.0447767153 0.0000000000
2 1 1 11 0.0004442759 0.0000000000
2 1 2 11 0.6472896839 0.0000000000
2 1 3 11 0.0004442741 0.0000000000
3 1 1 1 2.2258439589 0.0000000000
3 1 2 1 2.2258439589 0.0000000000
3 1 3 1 4.4416842566 0.0000000000
3 1 1 2 -0.6712996486 0.0000000000
3 1 2 2 -0.6712996486 0.0000000000
3 1 3 2 -1.3425245047 0.0000000000
3 1 1 3 -0.6789315700 0.0000000000
3 1 2 3 -0.6789315700 0.0000000000
3 1 3 3 -1.3578586005 0.0000000000
3 1 1 4 -0.2805612933 0.0000000000
3 1 2 4 -0.2249989655 0.0000000000
3 1 3 4 -0.2697799103 0.0000000000
3 1 1 5 -0.0447767153 0.0000000000
3 1 2 5 0.0107005044 0.0000000000
3 1 3 5 -0.2698800607 0.0000000000
3 1 1 6 -0.2249838894 0.0000000000
3 1 2 6 -0.2805612933 0.0000000000
3 1 3 6 -0.2698275922 0.0000000000
3 1 1 7 0.0107005044 0.0000000000
3 1 2 7 -0.0447767153 0.0000000000
3 1 3 7 -0.2698800607 0.0000000000
3 1 1 8 -0.2805112853 0.0000000000
3 1 2 8 -0.2804473569 0.0000000000
3 1 3 8 -0.5611368082 0.0000000000
3 1 1 9 -0.0448609923 0.0000000000
3 1 2 9 -0.0448609923 0.0000000000
3 1 3 9 -0.0896255078 0.0000000000
3 1 1 11 0.0004442748 0.0000000000
3 1 2 11 0.0004442759 0.0000000000
3 1 3 11 0.6472896839 0.0000000000
1 2 1 1 -1.3425245047 0.0000000000
1 2 2 1 -0.6712996486 0.0000000000
1 2 3 1 -0.6712247269 0.0000000000
1 2 1 2 4.4316938566 0.0000000000
1 2 2 2 2.2158535589 0.0000000000
1 2 3 2 2.2158535589 0.0000000000
1 2 1 3 -1.3578586005 0.0000000000
1 2 2 3 -0.6789315700 0.0000000000
1 2 3 3 -0.6790114788 0.0000000000
1 2 1 4 -0.0896256659 0.0000000000
1 2 2 4 -0.0448283933 0.0000000000
1 2 3 4 -0.0448437028 0.0000000000
1 2 1 5 -0.5611611303 0.0000000000
1 2 2 5 -0.2805166461 0.0000000000
1 2 3 5 -0.2805166461 0.0000000000
1 2 1 6 -0.2699080684 0.0000000000
1 2 2 6 -0.0447768039 0.0000000000
1 2 3 6 0.0106840953 0.0000000000
1 2 1 7 -0.2698678610 0.0000000000
1 2 2 7 -0.2805805652 0.0000000000
1 2 3 7 -0.2250190684 0.0000000000
1 2 1 8 -0.2698678610 0.0000000000
1 2 2 8 0.0107127042 0.0000000000
1 2 3 8 -0.0448487925 0.0000000000
1 2 1 9 -0.2698441498 0.0000000000
1 2 2 9 -0.2251120572 0.0000000000
1 2 3 9 -0.2805755248 0.0000000000
1 2 1 11 0.6472896839 0.0000000000
1 2 2 11 0.0004442748 0.0000000000
1 2 3 11 -0.0000000011 0.0000000000
2 2 1 1 -0.6712996486 0.0000000000
2 2 2 1 -1.3425245047 0.0000000000
2 2 3 1 -0.6712996486 0.0000000000
2 2 1 2 2.2158535589 0.0000000000
2 2 2 2 4.4316938566 0.0000000000
2 2 3 2 2.2158535589 0.0000000000
2 2 1 3 -0.6789315700 0.0000000000
2 2 2 3 -1.3578586005 0.0000000000
2 2 3 3 -0.6789315700 0.0000000000
2 2 1 4 -0.0447768039 0.0000000000
2 2 2 4 -0.2698325508 0.0000000000
2 2 3 4 0.0107127042 0.0000000000
2 2 1 5 -0.2805755248 0.0000000000
2 2 2 5 -0.2698441498 0.0000000000
2 2 3 5 -0.2251120572 0.0000000000
2 2 1 6 -0.0448437028 0.0000000000
2 2 2 6 -0.0896256659 0.0000000000
2 2 3 6 -0.0448283933 0.0000000000
2 2 1 7 -0.2805166461 0.0000000000
2 2 2 7 -0.5611611303 0.0000000000
2 2 3 7 -0.2805166461 0.0000000000
2 2 1 8 0.0106840953 0.0000000000
2 2 2 8 -0.2699080684 0.0000000000
2 2 3 8 -0.0447768039 0.0000000000
2 2 1 9 -0.2250190684 0.0000000000
2 2 2 9 -0.2698678610 0.0000000000
2 2 3 9 -0.2805805652 0.0000000000
2 2 1 11 0.0004442759 0.0000000000
2 2 2 11 0.6472896839 0.0000000000
2 2 3 11 0.0004442748 0.0000000000
3 2 1 1 -0.6712996486 0.0000000000
3 2 2 1 -0.6712996486 0.0000000000
3 2 3 1 -1.3425245047 0.0000000000
3 2 1 2 2.2158535589 0.0000000000
3 2 2 2 2.2158535589 0.0000000000
3 2 3 2 4.4316938566 0.0000000000
3 2 1 3 -0.6789315700 0.0000000000
3 2 2 3 -0.6789315700 0.0000000000
3 2 3 3 -1.3578586005 0.0000000000
3 2 1 4 -0.0447768039 0.0000000000
3 2 2 4 0.0106840953 0.0000000000
3 2 3 4 -0.2699080684 0.0000000000
3 2 1 5 -0.2805805652 0.0000000000
3 2 2 5 -0.2250190684 0.0000000000
3 2 3 5 -0.2698678610 0.0000000000
3 2 1 6 0.0107127042 0.0000000000
3 2 2 6 -0.0447768039 0.0000000000
3 2 3 6 -0.2698325508 0.0000000000
3 2 1 7 -0.2251120572 0.0000000000
3 2 2 7 -0.2805755248 0.0000000000
3 2 3 7 -0.2698441498 0.0000000000
3 2 1 8 -0.0448283933 0.0000000000
3 2 2 8 -0.0448437028 0.0000000000
3 2 3 8 -0.0896256659 0.0000000000
3 2 1 9 -0.2805166461 0.0000000000
3 2 2 9 -0.2805166461 0.0000000000
3 2 3 9 -0.5611611303 0.0000000000
3 2 1 11 0.0004442748 0.0000000000
3 2 2 11 0.0004442759 0.0000000000
3 2 3 11 0.6472896839 0.0000000000
1 3 1 1 -1.3578591159 0.0000000000
1 3 2 1 -0.6789315700 0.0000000000
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2 8 2 4 0.2582356669 0.0000000000
2 8 3 4 0.0397475408 0.0000000000
2 8 1 5 -0.2022231505 0.0000000000
2 8 2 5 -0.2255086496 0.0000000000
2 8 3 5 -0.0231891661 0.0000000000
2 8 1 6 0.0396476343 0.0000000000
2 8 2 6 0.0359638288 0.0000000000
2 8 3 6 0.0593122120 0.0000000000
2 8 1 7 -0.0233399156 0.0000000000
2 8 2 7 0.0359551601 0.0000000000
2 8 3 7 -0.0037029610 0.0000000000
2 8 1 8 5.0493170713 0.0000000000
2 8 2 8 6.0636189612 0.0000000000
2 8 3 8 1.0139679575 0.0000000000
2 8 1 9 -0.6344535662 0.0000000000
2 8 2 9 -0.4162590015 0.0000000000
2 8 3 9 0.2182293507 0.0000000000
2 8 1 11 -2.5276538475 0.0000000000
2 8 2 11 -9.0089652649 0.0000000000
2 8 3 11 2.5321129081 0.0000000000
3 8 1 1 -0.2805612835 0.0000000000
3 8 2 1 -0.2805612835 0.0000000000
3 8 3 1 -0.5611368068 0.0000000000
3 8 1 2 -0.0447768039 0.0000000000
3 8 2 2 -0.0447768039 0.0000000000
3 8 3 2 -0.0896256659 0.0000000000
3 8 1 3 -0.9782966325 0.0000000000
3 8 2 3 -0.9782966325 0.0000000000
3 8 3 3 -1.9569500595 0.0000000000
3 8 1 4 0.2382058317 0.0000000000
3 8 2 4 0.2185688771 0.0000000000
3 8 3 4 0.0359638288 0.0000000000
3 8 1 5 -0.1827165551 0.0000000000
3 8 2 5 -0.2023194835 0.0000000000
3 8 3 5 0.0360532923 0.0000000000
3 8 1 6 0.2185775458 0.0000000000
3 8 2 6 0.2382058317 0.0000000000
3 8 3 6 0.0360085300 0.0000000000
3 8 1 7 -0.2023194835 0.0000000000
3 8 2 7 -0.1827165551 0.0000000000
3 8 3 7 0.0360532923 0.0000000000
3 8 1 8 1.0140906473 0.0000000000
3 8 2 8 1.0139679575 0.0000000000
3 8 3 8 2.0282698474 0.0000000000
3 8 1 9 0.2183087595 0.0000000000
3 8 2 9 0.2183087595 0.0000000000
3 8 3 9 0.4365033241 0.0000000000
3 8 1 11 0.0034082095 0.0000000000
3 8 2 11 0.0034082076 0.0000000000
3 8 3 11 -6.4869840624 0.0000000000
1 9 1 1 -0.2698800607 0.0000000000
1 9 2 1 0.0107005044 0.0000000000
1 9 3 1 -0.0448609923 0.0000000000
1 9 1 2 -0.2699046090 0.0000000000
1 9 2 2 -0.2250762156 0.0000000000
1 9 3 2 -0.2805166461 0.0000000000
1 9 1 3 -5.2119053151 0.0000000000
1 9 2 3 -4.2336086826 0.0000000000
1 9 3 3 -0.9784750298 0.0000000000
1 9 1 4 0.0360532923 0.0000000000
1 9 2 4 -0.0231932183 0.0000000000
1 9 3 4 -0.0036825707 0.0000000000
1 9 1 5 0.0358744090 0.0000000000
1 9 2 5 0.0396581211 0.0000000000
1 9 3 5 0.0592864069 0.0000000000
1 9 1 6 -0.2255903861 0.0000000000
1 9 2 6 -0.2023194835 0.0000000000
1 9 3 6 -0.0233036820 0.0000000000
1 9 1 7 0.2584279684 0.0000000000
1 9 2 7 0.2186717151 0.0000000000
1 9 3 7 0.0396921473 0.0000000000
1 9 1 8 -0.4161795927 0.0000000000
1 9 2 8 -0.6345677610 0.0000000000
1 9 3 8 0.2183087595 0.0000000000
1 9 1 9 6.0639528936 0.0000000000
1 9 2 9 5.0496510037 0.0000000000
1 9 3 9 1.0144245798 0.0000000000
1 9 1 11 -9.0089652568 0.0000000000
1 9 2 11 -2.5276538528 0.0000000000
1 9 3 11 2.5321129062 0.0000000000
2 9 1 1 0.0107005044 0.0000000000
2 9 2 1 -0.2698800607 0.0000000000
2 9 3 1 -0.0448609923 0.0000000000
2 9 1 2 -0.2250557469 0.0000000000
2 9 2 2 -0.2698530195 0.0000000000
2 9 3 2 -0.2805166461 0.0000000000
2 9 1 3 -4.2336086826 0.0000000000
2 9 2 3 -5.2119053151 0.0000000000
2 9 3 3 -0.9784750298 0.0000000000
2 9 1 4 -0.2023194835 0.0000000000
2 9 2 4 -0.2255086496 0.0000000000
2 9 3 4 -0.0232854991 0.0000000000
2 9 1 5 0.2184881260 0.0000000000
2 9 2 5 0.2582356669 0.0000000000
2 9 3 5 0.0396581211 0.0000000000
2 9 1 6 -0.0233483832 0.0000000000
2 9 2 6 0.0360532923 0.0000000000
2 9 3 6 -0.0036942485 0.0000000000
2 9 1 7 0.0396581211 0.0000000000
2 9 2 7 0.0359551601 0.0000000000
2 9 3 7 0.0592950757 0.0000000000
2 9 1 8 -0.6344535662 0.0000000000
2 9 2 8 -0.4162590015 0.0000000000
2 9 3 8 0.2183087595 0.0000000000
2 9 1 9 5.0496510037 0.0000000000
2 9 2 9 6.0636189612 0.0000000000
2 9 3 9 1.0143018899 0.0000000000
2 9 1 11 -2.5276538475 0.0000000000
2 9 2 11 -9.0089652649 0.0000000000
2 9 3 11 2.5321129081 0.0000000000
3 9 1 1 -0.0447767153 0.0000000000
3 9 2 1 -0.0447767153 0.0000000000
3 9 3 1 -0.0896255078 0.0000000000
3 9 1 2 -0.2805682356 0.0000000000
3 9 2 2 -0.2805371148 0.0000000000
3 9 3 2 -0.5610332922 0.0000000000
3 9 1 3 -0.9782966325 0.0000000000
3 9 2 3 -0.9782966325 0.0000000000
3 9 3 3 -1.9569500595 0.0000000000
3 9 1 4 -0.1827165551 0.0000000000
3 9 2 4 -0.2023154313 0.0000000000
3 9 3 4 0.0360267130 0.0000000000
3 9 1 5 0.2380975595 0.0000000000
3 9 2 5 0.2185328883 0.0000000000
3 9 3 5 0.0359638725 0.0000000000
3 9 1 6 -0.2022504705 0.0000000000
3 9 2 6 -0.1827165551 0.0000000000
3 9 3 6 0.0360085300 0.0000000000
3 9 1 7 0.2187803341 0.0000000000
3 9 2 7 0.2382705914 0.0000000000
3 9 3 7 0.0361018574 0.0000000000
3 9 1 8 0.2182739734 0.0000000000
3 9 2 8 0.2181945647 0.0000000000
3 9 3 8 0.4365033241 0.0000000000
3 9 1 9 1.0143018899 0.0000000000
3 9 2 9 1.0143018899 0.0000000000
3 9 3 9 2.0283925372 0.0000000000
3 9 1 11 0.0034082095 0.0000000000
3 9 2 11 0.0034082076 0.0000000000
3 9 3 11 -6.4869840624 0.0000000000
1 11 1 1 0.6472898564 0.0000000000
1 11 2 1 0.0004442759 0.0000000000
1 11 3 1 0.0004442748 0.0000000000
1 11 1 2 0.6472896839 0.0000000000
1 11 2 2 0.0004442759 0.0000000000
1 11 3 2 0.0004442748 0.0000000000
1 11 1 3 -65.3872054391 0.0000000000
1 11 2 3 -0.0077138512 0.0000000000
1 11 3 3 -0.0077138028 0.0000000000
1 11 1 4 -6.4869840791 0.0000000000
1 11 2 4 2.5298832840 0.0000000000
1 11 3 4 2.5321129081 0.0000000000
1 11 1 5 -6.4869840624 0.0000000000
1 11 2 5 2.5321129062 0.0000000000
1 11 3 5 2.5321129081 0.0000000000
1 11 1 6 -9.0089652649 0.0000000000
1 11 2 6 0.0034082076 0.0000000000
1 11 3 6 -2.5276538528 0.0000000000
1 11 1 7 -9.0089652649 0.0000000000
1 11 2 7 0.0034082076 0.0000000000
1 11 3 7 -2.5276538528 0.0000000000
1 11 1 8 -9.0089652568 0.0000000000
1 11 2 8 -2.5276538475 0.0000000000
1 11 3 8 0.0034082095 0.0000000000
1 11 1 9 -9.0089652568 0.0000000000
1 11 2 9 -2.5276538475 0.0000000000
1 11 3 9 0.0034082095 0.0000000000
1 11 1 11 -100.2367835031 0.0000000000
1 11 2 11 33.4471038846 0.0000000000
1 11 3 11 33.4471038897 0.0000000000
2 11 1 1 0.0004442741 0.0000000000
2 11 2 1 0.6472898564 0.0000000000
2 11 3 1 0.0004442759 0.0000000000
2 11 1 2 0.0004442748 0.0000000000
2 11 2 2 0.6472896839 0.0000000000
2 11 3 2 0.0004442759 0.0000000000
2 11 1 3 0.0000000000 0.0000000000
2 11 2 3 -65.3872054391 0.0000000000
2 11 3 3 -0.0077138512 0.0000000000
2 11 1 4 0.0034082052 0.0000000000
2 11 2 4 -9.0067358307 0.0000000000
2 11 3 4 -2.5276538475 0.0000000000
2 11 1 5 0.0034082095 0.0000000000
2 11 2 5 -9.0089652568 0.0000000000
2 11 3 5 -2.5276538475 0.0000000000
2 11 1 6 2.5321129081 0.0000000000
2 11 2 6 -6.4869840791 0.0000000000
2 11 3 6 2.5298832840 0.0000000000
2 11 1 7 2.5321129081 0.0000000000
2 11 2 7 -6.4869840624 0.0000000000
2 11 3 7 2.5321129062 0.0000000000
2 11 1 8 -2.5276538528 0.0000000000
2 11 2 8 -9.0089652649 0.0000000000
2 11 3 8 0.0034082076 0.0000000000
2 11 1 9 -2.5276538528 0.0000000000
2 11 2 9 -9.0089652649 0.0000000000
2 11 3 9 0.0034082076 0.0000000000
2 11 1 11 33.4471038846 0.0000000000
2 11 2 11 -100.2367835031 0.0000000000
2 11 3 11 33.4471038846 0.0000000000
3 11 1 1 0.0004442741 0.0000000000
3 11 2 1 0.0004442741 0.0000000000
3 11 3 1 0.6472898564 0.0000000000
3 11 1 2 0.0004442759 0.0000000000
3 11 2 2 0.0004442748 0.0000000000
3 11 3 2 0.6472896839 0.0000000000
3 11 1 3 0.0000000000 0.0000000000
3 11 2 3 0.0000000000 0.0000000000
3 11 3 3 -65.3872054391 0.0000000000
3 11 1 4 0.0034082052 0.0000000000
3 11 2 4 -2.5298832840 0.0000000000
3 11 3 4 -9.0089652649 0.0000000000
3 11 1 5 0.0034082076 0.0000000000
3 11 2 5 -2.5276538528 0.0000000000
3 11 3 5 -9.0089652649 0.0000000000
3 11 1 6 -2.5276538475 0.0000000000
3 11 2 6 0.0034082052 0.0000000000
3 11 3 6 -9.0067358307 0.0000000000
3 11 1 7 -2.5276538475 0.0000000000
3 11 2 7 0.0034082095 0.0000000000
3 11 3 7 -9.0089652568 0.0000000000
3 11 1 8 2.5298832840 0.0000000000
3 11 2 8 2.5321129081 0.0000000000
3 11 3 8 -6.4869840791 0.0000000000
3 11 1 9 2.5321129062 0.0000000000
3 11 2 9 2.5321129081 0.0000000000
3 11 3 9 -6.4869840624 0.0000000000
3 11 1 11 33.4471038897 0.0000000000
3 11 2 11 33.4471038846 0.0000000000
3 11 3 11 -100.2367835031 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 0.0472400490 0.0000000000
1 1 2 1 0.0000532575 0.0000000000
1 1 3 1 0.0000532575 0.0000000000
1 1 1 2 -0.0142942746 0.0000000000
1 1 2 2 -0.0000003982 0.0000000000
1 1 3 2 -0.0000003982 0.0000000000
1 1 1 3 -0.0144583696 0.0000000000
1 1 2 3 0.0000004254 0.0000000000
1 1 3 3 -0.0000004738 0.0000000000
1 1 1 4 -0.0022820266 0.0000000000
1 1 2 4 0.0000000695 0.0000000000
1 1 3 4 0.0000000819 0.0000000000
1 1 1 5 -0.0022823635 0.0000000000
1 1 2 5 0.0000003837 0.0000000000
1 1 3 5 0.0000003837 0.0000000000
1 1 1 6 -0.0034649466 0.0000000000
1 1 2 6 0.0000006947 0.0000000000
1 1 3 6 -0.0025098174 0.0000000000
1 1 1 7 -0.0034646600 0.0000000000
1 1 2 7 -0.0000005136 0.0000000000
1 1 3 7 0.0025103629 0.0000000000
1 1 1 8 -0.0034640121 0.0000000000
1 1 2 8 -0.0025107519 0.0000000000
1 1 3 8 0.0000009485 0.0000000000
1 1 1 9 -0.0034646600 0.0000000000
1 1 2 9 0.0025103629 0.0000000000
1 1 3 9 -0.0000005136 0.0000000000
2 1 1 1 0.0000532575 0.0000000000
2 1 2 1 0.0472400490 0.0000000000
2 1 3 1 0.0000532575 0.0000000000
2 1 1 2 -0.0000003982 0.0000000000
2 1 2 2 -0.0142942746 0.0000000000
2 1 3 2 -0.0000003982 0.0000000000
2 1 1 3 0.0000004254 0.0000000000
2 1 2 3 -0.0144583696 0.0000000000
2 1 3 3 0.0000004254 0.0000000000
2 1 1 4 0.0000011221 0.0000000000
2 1 2 4 -0.0034641856 0.0000000000
2 1 3 4 -0.0025105783 0.0000000000
2 1 1 5 -0.0000005136 0.0000000000
2 1 2 5 -0.0034646600 0.0000000000
2 1 3 5 0.0025103629 0.0000000000
2 1 1 6 0.0000001623 0.0000000000
2 1 2 6 -0.0022819464 0.0000000000
2 1 3 6 -0.0000000107 0.0000000000
2 1 1 7 0.0000003837 0.0000000000
2 1 2 7 -0.0022823635 0.0000000000
2 1 3 7 0.0000003837 0.0000000000
2 1 1 8 -0.0025100712 0.0000000000
2 1 2 8 -0.0034646927 0.0000000000
2 1 3 8 0.0000009485 0.0000000000
2 1 1 9 0.0025103629 0.0000000000
2 1 2 9 -0.0034646600 0.0000000000
2 1 3 9 -0.0000005136 0.0000000000
3 1 1 1 0.0000532575 0.0000000000
3 1 2 1 0.0000532575 0.0000000000
3 1 3 1 0.0472400490 0.0000000000
3 1 1 2 -0.0000003982 0.0000000000
3 1 2 2 -0.0000003982 0.0000000000
3 1 3 2 -0.0142942746 0.0000000000
3 1 1 3 0.0000013246 0.0000000000
3 1 2 3 0.0000004254 0.0000000000
3 1 3 3 -0.0144583696 0.0000000000
3 1 1 4 0.0000007749 0.0000000000
3 1 2 4 -0.0025098976 0.0000000000
3 1 3 4 -0.0034648663 0.0000000000
3 1 1 5 -0.0000005136 0.0000000000
3 1 2 5 0.0025103629 0.0000000000
3 1 3 5 -0.0034646600 0.0000000000
3 1 1 6 -0.0025104980 0.0000000000
3 1 2 6 0.0000012023 0.0000000000
3 1 3 6 -0.0034642658 0.0000000000
3 1 1 7 0.0025103629 0.0000000000
3 1 2 7 -0.0000005136 0.0000000000
3 1 3 7 -0.0034646600 0.0000000000
3 1 1 8 -0.0000002645 0.0000000000
3 1 2 8 0.0000004162 0.0000000000
3 1 3 8 -0.0022816926 0.0000000000
3 1 1 9 0.0000003837 0.0000000000
3 1 2 9 0.0000003837 0.0000000000
3 1 3 9 -0.0022823635 0.0000000000
1 2 1 1 -0.0142946734 0.0000000000
1 2 2 1 -0.0000007970 0.0000000000
1 2 3 1 0.0000000007 0.0000000000
1 2 1 2 0.0471868621 0.0000000000
1 2 2 2 0.0000000706 0.0000000000
1 2 3 2 0.0000000706 0.0000000000
1 2 1 3 -0.0144574946 0.0000000000
1 2 2 3 0.0000004013 0.0000000000
1 2 3 3 -0.0000004496 0.0000000000
1 2 1 4 -0.0022825476 0.0000000000
1 2 2 4 0.0000002154 0.0000000000
1 2 3 4 0.0000005519 0.0000000000
1 2 1 5 -0.0022829261 0.0000000000
1 2 2 5 -0.0000005945 0.0000000000
1 2 3 5 0.0000006481 0.0000000000
1 2 1 6 -0.0034644531 0.0000000000
1 2 2 6 0.0000003072 0.0000000000
1 2 3 6 0.0025101543 0.0000000000
1 2 1 7 -0.0034643956 0.0000000000
1 2 2 7 0.0000002849 0.0000000000
1 2 3 7 -0.0025105736 0.0000000000
1 2 1 8 -0.0034644209 0.0000000000
1 2 2 8 0.0025108886 0.0000000000
1 2 3 8 -0.0000009968 0.0000000000
1 2 1 9 -0.0034644493 0.0000000000
1 2 2 9 -0.0025106273 0.0000000000
1 2 3 9 0.0000010762 0.0000000000
2 2 1 1 0.0000000007 0.0000000000
2 2 2 1 -0.0142938757 0.0000000000
2 2 3 1 -0.0000007970 0.0000000000
2 2 1 2 0.0000000706 0.0000000000
2 2 2 2 0.0471868621 0.0000000000
2 2 3 2 0.0000000706 0.0000000000
2 2 1 3 -0.0000004496 0.0000000000
2 2 2 3 -0.0144583454 0.0000000000
2 2 3 3 0.0000004013 0.0000000000
2 2 1 4 -0.0000008015 0.0000000000
2 2 2 4 -0.0034646162 0.0000000000
2 2 3 4 0.0025103173 0.0000000000
2 2 1 5 0.0000010762 0.0000000000
2 2 2 5 -0.0034644493 0.0000000000
2 2 3 5 -0.0025106273 0.0000000000
2 2 1 6 0.0000005519 0.0000000000
2 2 2 6 -0.0022825476 0.0000000000
2 2 3 6 0.0000002154 0.0000000000
2 2 1 7 0.0000006481 0.0000000000
2 2 2 7 -0.0022829261 0.0000000000
2 2 3 7 -0.0000005945 0.0000000000
2 2 1 8 0.0025099590 0.0000000000
2 2 2 8 -0.0034650244 0.0000000000
2 2 3 8 0.0000005024 0.0000000000
2 2 1 9 -0.0025105736 0.0000000000
2 2 2 9 -0.0034643956 0.0000000000
2 2 3 9 0.0000002849 0.0000000000
3 2 1 1 0.0000000007 0.0000000000
3 2 2 1 0.0000000007 0.0000000000
3 2 3 1 -0.0142946734 0.0000000000
3 2 1 2 0.0000000706 0.0000000000
3 2 2 2 0.0000000706 0.0000000000
3 2 3 2 0.0471868621 0.0000000000
3 2 1 3 -0.0000004496 0.0000000000
3 2 2 3 -0.0000004496 0.0000000000
3 2 3 3 -0.0144574946 0.0000000000
3 2 1 4 0.0000003072 0.0000000000
3 2 2 4 0.0025101543 0.0000000000
3 2 3 4 -0.0034644531 0.0000000000
3 2 1 5 0.0000002849 0.0000000000
3 2 2 5 -0.0025105736 0.0000000000
3 2 3 5 -0.0034643956 0.0000000000
3 2 1 6 0.0025103173 0.0000000000
3 2 2 6 -0.0000008015 0.0000000000
3 2 3 6 -0.0034646162 0.0000000000
3 2 1 7 -0.0025106273 0.0000000000
3 2 2 7 0.0000010762 0.0000000000
3 2 3 7 -0.0034644493 0.0000000000
3 2 1 8 0.0000000201 0.0000000000
3 2 2 8 -0.0000000194 0.0000000000
3 2 3 8 -0.0022823523 0.0000000000
3 2 1 9 -0.0000005945 0.0000000000
3 2 2 9 0.0000006481 0.0000000000
3 2 3 9 -0.0022829261 0.0000000000
1 3 1 1 -0.0144583778 0.0000000000
1 3 2 1 0.0000004282 0.0000000000
1 3 3 1 0.0000013273 0.0000000000
1 3 1 2 -0.0144579200 0.0000000000
1 3 2 2 -0.0000000242 0.0000000000
1 3 3 2 -0.0000000242 0.0000000000
1 3 1 3 0.2921875990 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 -0.0901561027 0.0000000000
1 3 2 4 0.0000024029 0.0000000000
1 3 3 4 0.0000048006 0.0000000000
1 3 1 5 -0.0901555993 0.0000000000
1 3 2 5 0.0000018995 0.0000000000
1 3 3 5 0.0000018995 0.0000000000
1 3 1 6 -0.0208342175 0.0000000000
1 3 2 6 -0.0000009757 0.0000000000
1 3 3 6 -0.0000009238 0.0000000000
1 3 1 7 -0.0208349348 0.0000000000
1 3 2 7 0.0000000000 0.0000000000
1 3 3 7 -0.0000018995 0.0000000000
1 3 1 8 -0.0208348110 0.0000000000
1 3 2 8 -0.0000020295 0.0000000000
1 3 3 8 -0.0000001238 0.0000000000
1 3 1 9 -0.0208349348 0.0000000000
1 3 2 9 -0.0000018995 0.0000000000
1 3 3 9 0.0000000000 0.0000000000
2 3 1 1 0.0000004282 0.0000000000
2 3 2 1 -0.0144583778 0.0000000000
2 3 3 1 0.0000004282 0.0000000000
2 3 1 2 -0.0000000242 0.0000000000
2 3 2 2 -0.0144579200 0.0000000000
2 3 3 2 -0.0000000242 0.0000000000
2 3 1 3 0.0000000000 0.0000000000
2 3 2 3 0.2921875990 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.0000009528 0.0000000000
2 3 2 4 -0.0208358877 0.0000000000
2 3 3 4 -0.0000009528 0.0000000000
2 3 1 5 0.0000000000 0.0000000000
2 3 2 5 -0.0208349348 0.0000000000
2 3 3 5 -0.0000018995 0.0000000000
2 3 1 6 0.0000028767 0.0000000000
2 3 2 6 -0.0901563274 0.0000000000
2 3 3 6 0.0000026276 0.0000000000
2 3 1 7 0.0000018995 0.0000000000
2 3 2 7 -0.0901555993 0.0000000000
2 3 3 7 0.0000018995 0.0000000000
2 3 1 8 -0.0000017757 0.0000000000
2 3 2 8 -0.0208350648 0.0000000000
2 3 3 8 -0.0000001238 0.0000000000
2 3 1 9 -0.0000018995 0.0000000000
2 3 2 9 -0.0208349348 0.0000000000
2 3 3 9 0.0000000000 0.0000000000
3 3 1 1 -0.0000004710 0.0000000000
3 3 2 1 0.0000004282 0.0000000000
3 3 3 1 -0.0144583778 0.0000000000
3 3 1 2 -0.0000000242 0.0000000000
3 3 2 2 -0.0000000242 0.0000000000
3 3 3 2 -0.0144579200 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 0.2921875990 0.0000000000
3 3 1 4 -0.0000012004 0.0000000000
3 3 2 4 -0.0000006991 0.0000000000
3 3 3 4 -0.0208361414 0.0000000000
3 3 1 5 0.0000000000 0.0000000000
3 3 2 5 -0.0000018995 0.0000000000
3 3 3 5 -0.0208349348 0.0000000000
3 3 1 6 -0.0000028767 0.0000000000
3 3 2 6 0.0000007281 0.0000000000
3 3 3 6 -0.0208356629 0.0000000000
3 3 1 7 -0.0000018995 0.0000000000
3 3 2 7 0.0000000000 0.0000000000
3 3 3 7 -0.0208349348 0.0000000000
3 3 1 8 0.0000017757 0.0000000000
3 3 2 8 0.0000020295 0.0000000000
3 3 3 8 -0.0901554755 0.0000000000
3 3 1 9 0.0000018995 0.0000000000
3 3 2 9 0.0000018995 0.0000000000
3 3 3 9 -0.0901555993 0.0000000000
1 4 1 1 -0.0022823670 0.0000000000
1 4 2 1 0.0000014624 0.0000000000
1 4 3 1 0.0000011153 0.0000000000
1 4 1 2 -0.0022827630 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 -0.0901562265 0.0000000000
1 4 2 3 0.0000010766 0.0000000000
1 4 3 3 -0.0000010766 0.0000000000
1 4 1 4 0.1075298389 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 -0.0000035556 0.0000000000
1 4 1 5 -0.0135116171 0.0000000000
1 4 2 5 -0.0000004228 0.0000000000
1 4 3 5 0.0000004228 0.0000000000
1 4 1 6 0.0001737967 0.0000000000
1 4 2 6 0.0006712069 0.0000000000
1 4 3 6 0.0000006137 0.0000000000
1 4 1 7 0.0001753969 0.0000000000
1 4 2 7 -0.0006704345 0.0000000000
1 4 3 7 0.0000003092 0.0000000000
1 4 1 8 0.0001736489 0.0000000000
1 4 2 8 0.0000001932 0.0000000000
1 4 3 8 0.0006707676 0.0000000000
1 4 1 9 0.0001744966 0.0000000000
1 4 2 9 -0.0000003413 0.0000000000
1 4 3 9 -0.0006699199 0.0000000000
2 4 1 1 0.0000004098 0.0000000000
2 4 2 1 -0.0034645260 0.0000000000
2 4 3 1 -0.0025102380 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -0.0034638146 0.0000000000
2 4 3 2 0.0025098472 0.0000000000
2 4 1 3 0.0000025267 0.0000000000
2 4 2 3 -0.0208360115 0.0000000000
2 4 3 3 -0.0000008229 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0215962194 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 5 0.0000004228 0.0000000000
2 4 2 5 0.0046472929 0.0000000000
2 4 3 5 -0.0000000524 0.0000000000
2 4 1 6 0.0044799066 0.0000000000
2 4 2 6 0.0001742733 0.0000000000
2 4 3 6 0.0000003384 0.0000000000
2 4 1 7 -0.0044828077 0.0000000000
2 4 2 7 0.0001755905 0.0000000000
2 4 3 7 0.0000007165 0.0000000000
2 4 1 8 -0.0000001009 0.0000000000
2 4 2 8 0.0005921162 0.0000000000
2 4 3 8 -0.0000000107 0.0000000000
2 4 1 9 -0.0000007467 0.0000000000
2 4 2 9 0.0005922643 0.0000000000
2 4 3 9 -0.0000008584 0.0000000000
3 4 1 1 -0.0000002584 0.0000000000
3 4 2 1 -0.0025102380 0.0000000000
3 4 3 1 -0.0034645260 0.0000000000
3 4 1 2 0.0000007672 0.0000000000
3 4 2 2 0.0025095158 0.0000000000
3 4 3 2 -0.0034641460 0.0000000000
3 4 1 3 0.0000046707 0.0000000000
3 4 2 3 -0.0000008229 0.0000000000
3 4 3 3 -0.0208360115 0.0000000000
3 4 1 4 -0.0000022492 0.0000000000
3 4 2 4 -0.0000013064 0.0000000000
3 4 3 4 0.0215975257 0.0000000000
3 4 1 5 0.0000007931 0.0000000000
3 4 2 5 0.0000004228 0.0000000000
3 4 3 5 0.0046477680 0.0000000000
3 4 1 6 0.0000008144 0.0000000000
3 4 2 6 -0.0000003389 0.0000000000
3 4 3 6 0.0005915845 0.0000000000
3 4 1 7 -0.0000007858 0.0000000000
3 4 2 7 -0.0000004335 0.0000000000
3 4 3 7 0.0005918890 0.0000000000
3 4 1 8 0.0044808219 0.0000000000
3 4 2 8 -0.0000001932 0.0000000000
3 4 3 8 0.0001739452 0.0000000000
3 4 1 9 -0.0044828468 0.0000000000
3 4 2 9 0.0000003413 0.0000000000
3 4 3 9 0.0001760154 0.0000000000
1 5 1 1 -0.0022813772 0.0000000000
1 5 2 1 0.0000004727 0.0000000000
1 5 3 1 -0.0000014999 0.0000000000
1 5 1 2 -0.0022827630 0.0000000000
1 5 2 2 0.0000000000 0.0000000000
1 5 3 2 0.0000000000 0.0000000000
1 5 1 3 -0.0901553746 0.0000000000
1 5 2 3 0.0000002247 0.0000000000
1 5 3 3 -0.0000002247 0.0000000000
1 5 1 4 -0.0135120398 0.0000000000
1 5 2 4 0.0000000000 0.0000000000
1 5 3 4 0.0000012159 0.0000000000
1 5 1 5 0.1075298389 0.0000000000
1 5 2 5 0.0000000000 0.0000000000
1 5 3 5 0.0000035556 0.0000000000
1 5 1 6 0.0001759981 0.0000000000
1 5 2 6 -0.0006699026 0.0000000000
1 5 3 6 -0.0000008411 0.0000000000
1 5 1 7 0.0001737967 0.0000000000
1 5 2 7 0.0006712069 0.0000000000
1 5 3 7 -0.0000006137 0.0000000000
1 5 1 8 0.0001736489 0.0000000000
1 5 2 8 0.0000001932 0.0000000000
1 5 3 8 -0.0006707676 0.0000000000
1 5 1 9 0.0001744966 0.0000000000
1 5 2 9 -0.0000003413 0.0000000000
1 5 3 9 0.0006699199 0.0000000000
2 5 1 1 0.0000004638 0.0000000000
2 5 2 1 -0.0034645800 0.0000000000
2 5 3 1 0.0025102828 0.0000000000
2 5 1 2 0.0000000000 0.0000000000
2 5 2 2 -0.0034638146 0.0000000000
2 5 3 2 -0.0025098472 0.0000000000
2 5 1 3 0.0000016748 0.0000000000
2 5 2 3 -0.0208351596 0.0000000000
2 5 3 3 -0.0000016748 0.0000000000
2 5 1 4 0.0000000000 0.0000000000
2 5 2 4 0.0046477157 0.0000000000
2 5 3 4 0.0000000000 0.0000000000
2 5 1 5 0.0000000000 0.0000000000
2 5 2 5 0.0215962194 0.0000000000
2 5 3 5 0.0000000000 0.0000000000
2 5 1 6 -0.0044834089 0.0000000000
2 5 2 6 0.0001750586 0.0000000000
2 5 3 6 -0.0000001846 0.0000000000
2 5 1 7 0.0044799066 0.0000000000
2 5 2 7 0.0001742733 0.0000000000
2 5 3 7 -0.0000003384 0.0000000000
2 5 1 8 -0.0000001009 0.0000000000
2 5 2 8 0.0005921162 0.0000000000
2 5 3 8 0.0000000107 0.0000000000
2 5 1 9 -0.0000007467 0.0000000000
2 5 2 9 0.0005922643 0.0000000000
2 5 3 9 0.0000008584 0.0000000000
3 5 1 1 0.0000002586 0.0000000000
3 5 2 1 0.0025102378 0.0000000000
3 5 3 1 -0.0034645349 0.0000000000
3 5 1 2 -0.0000007672 0.0000000000
3 5 2 2 -0.0025095158 0.0000000000
3 5 3 2 -0.0034641460 0.0000000000
3 5 1 3 -0.0000000244 0.0000000000
3 5 2 3 -0.0000038234 0.0000000000
3 5 3 3 -0.0208330109 0.0000000000
3 5 1 4 -0.0000003704 0.0000000000
3 5 2 4 -0.0000008455 0.0000000000
3 5 3 4 0.0046485612 0.0000000000
3 5 1 5 0.0000022492 0.0000000000
3 5 2 5 0.0000013064 0.0000000000
3 5 3 5 0.0215975257 0.0000000000
3 5 1 6 0.0000001415 0.0000000000
3 5 2 6 -0.0000001415 0.0000000000
3 5 3 6 0.0005924640 0.0000000000
3 5 1 7 -0.0000008144 0.0000000000
3 5 2 7 0.0000003389 0.0000000000
3 5 3 7 0.0005915845 0.0000000000
3 5 1 8 -0.0044808219 0.0000000000
3 5 2 8 0.0000001932 0.0000000000
3 5 3 8 0.0001739452 0.0000000000
3 5 1 9 0.0044828468 0.0000000000
3 5 2 9 -0.0000003413 0.0000000000
3 5 3 9 0.0001760154 0.0000000000
1 6 1 1 -0.0034646063 0.0000000000
1 6 2 1 -0.0000001781 0.0000000000
1 6 3 1 -0.0025101577 0.0000000000
1 6 1 2 -0.0034641460 0.0000000000
1 6 2 2 0.0000007672 0.0000000000
1 6 3 2 0.0025095158 0.0000000000
1 6 1 3 -0.0208340876 0.0000000000
1 6 2 3 0.0000027468 0.0000000000
1 6 3 3 -0.0000027468 0.0000000000
1 6 1 4 0.0001743286 0.0000000000
1 6 2 4 0.0044804385 0.0000000000
1 6 3 4 0.0000002825 0.0000000000
1 6 1 5 0.0001760154 0.0000000000
1 6 2 5 -0.0044828468 0.0000000000
1 6 3 5 0.0000003413 0.0000000000
1 6 1 6 0.0215975257 0.0000000000
1 6 2 6 -0.0000022492 0.0000000000
1 6 3 6 -0.0000013064 0.0000000000
1 6 1 7 0.0046477680 0.0000000000
1 6 2 7 0.0000007931 0.0000000000
1 6 3 7 0.0000004228 0.0000000000
1 6 1 8 0.0005915845 0.0000000000
1 6 2 8 0.0000008144 0.0000000000
1 6 3 8 -0.0000003389 0.0000000000
1 6 1 9 0.0005918890 0.0000000000
1 6 2 9 -0.0000007858 0.0000000000
1 6 3 9 -0.0000004335 0.0000000000
2 6 1 1 0.0000010351 0.0000000000
2 6 2 1 -0.0022822868 0.0000000000
2 6 3 1 0.0000015427 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 -0.0022827630 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
2 6 1 3 -0.0000008519 0.0000000000
2 6 2 3 -0.0901564512 0.0000000000
2 6 3 3 0.0000008519 0.0000000000
2 6 1 4 0.0006706750 0.0000000000
2 6 2 4 0.0001737415 0.0000000000
2 6 3 4 0.0000001930 0.0000000000
2 6 1 5 -0.0006699199 0.0000000000
2 6 2 5 0.0001744966 0.0000000000
2 6 3 5 -0.0000003413 0.0000000000
2 6 1 6 -0.0000035556 0.0000000000
2 6 2 6 0.1075298389 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
2 6 1 7 0.0000004228 0.0000000000
2 6 2 7 -0.0135116171 0.0000000000
2 6 3 7 -0.0000004228 0.0000000000
2 6 1 8 0.0000006137 0.0000000000
2 6 2 8 0.0001737967 0.0000000000
2 6 3 8 0.0006712069 0.0000000000
2 6 1 9 0.0000003092 0.0000000000
2 6 2 9 0.0001753969 0.0000000000
2 6 3 9 -0.0006704345 0.0000000000
3 6 1 1 -0.0025101578 0.0000000000
3 6 2 1 0.0000003296 0.0000000000
3 6 3 1 -0.0034646062 0.0000000000
3 6 1 2 0.0025098472 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 -0.0034638146 0.0000000000
3 6 1 3 -0.0000010476 0.0000000000
3 6 2 3 0.0000027514 0.0000000000
3 6 3 3 -0.0208357867 0.0000000000
3 6 1 4 0.0000000818 0.0000000000
3 6 2 4 -0.0000001934 0.0000000000
3 6 3 4 0.0005921164 0.0000000000
3 6 1 5 -0.0000008584 0.0000000000
3 6 2 5 -0.0000007467 0.0000000000
3 6 3 5 0.0005922643 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 0.0215962194 0.0000000000
3 6 1 7 -0.0000000524 0.0000000000
3 6 2 7 0.0000004228 0.0000000000
3 6 3 7 0.0046472929 0.0000000000
3 6 1 8 0.0000003384 0.0000000000
3 6 2 8 0.0044799066 0.0000000000
3 6 3 8 0.0001742733 0.0000000000
3 6 1 9 0.0000007165 0.0000000000
3 6 2 9 -0.0044828077 0.0000000000
3 6 3 9 0.0001755905 0.0000000000
1 7 1 1 -0.0034646600 0.0000000000
1 7 2 1 0.0000003837 0.0000000000
1 7 3 1 0.0025103629 0.0000000000
1 7 1 2 -0.0034641460 0.0000000000
1 7 2 2 -0.0000007672 0.0000000000
1 7 3 2 -0.0025095158 0.0000000000
1 7 1 3 -0.0208349348 0.0000000000
1 7 2 3 0.0000018995 0.0000000000
1 7 3 3 -0.0000018995 0.0000000000
1 7 1 4 0.0001756640 0.0000000000
1 7 2 4 -0.0044825407 0.0000000000
1 7 3 4 -0.0000010528 0.0000000000
1 7 1 5 0.0001760154 0.0000000000
1 7 2 5 0.0044828468 0.0000000000
1 7 3 5 -0.0000003413 0.0000000000
1 7 1 6 0.0046485612 0.0000000000
1 7 2 6 -0.0000003704 0.0000000000
1 7 3 6 -0.0000008455 0.0000000000
1 7 1 7 0.0215975257 0.0000000000
1 7 2 7 0.0000022492 0.0000000000
1 7 3 7 0.0000013064 0.0000000000
1 7 1 8 0.0005924640 0.0000000000
1 7 2 8 0.0000001415 0.0000000000
1 7 3 8 -0.0000001415 0.0000000000
1 7 1 9 0.0005915845 0.0000000000
1 7 2 9 -0.0000008144 0.0000000000
1 7 3 9 0.0000003389 0.0000000000
2 7 1 1 -0.0000005136 0.0000000000
2 7 2 1 -0.0022823635 0.0000000000
2 7 3 1 -0.0000005136 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 -0.0022827630 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 -0.0901555993 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 -0.0006715718 0.0000000000
2 7 2 4 0.0001744532 0.0000000000
2 7 3 4 0.0000007038 0.0000000000
2 7 1 5 0.0006699199 0.0000000000
2 7 2 5 0.0001744966 0.0000000000
2 7 3 5 -0.0000003413 0.0000000000
2 7 1 6 0.0000012159 0.0000000000
2 7 2 6 -0.0135120398 0.0000000000
2 7 3 6 0.0000000000 0.0000000000
2 7 1 7 0.0000035556 0.0000000000
2 7 2 7 0.1075298389 0.0000000000
2 7 3 7 0.0000000000 0.0000000000
2 7 1 8 -0.0000008411 0.0000000000
2 7 2 8 0.0001759981 0.0000000000
2 7 3 8 -0.0006699026 0.0000000000
2 7 1 9 -0.0000006137 0.0000000000
2 7 2 9 0.0001737967 0.0000000000
2 7 3 9 0.0006712069 0.0000000000
3 7 1 1 0.0025103629 0.0000000000
3 7 2 1 0.0000003837 0.0000000000
3 7 3 1 -0.0034646600 0.0000000000
3 7 1 2 -0.0025098472 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 -0.0034638146 0.0000000000
3 7 1 3 -0.0000018995 0.0000000000
3 7 2 3 0.0000018995 0.0000000000
3 7 3 3 -0.0208349348 0.0000000000
3 7 1 4 -0.0000002488 0.0000000000
3 7 2 4 0.0000001586 0.0000000000
3 7 3 4 0.0005924469 0.0000000000
3 7 1 5 0.0000008584 0.0000000000
3 7 2 5 -0.0000007467 0.0000000000
3 7 3 5 0.0005922643 0.0000000000
3 7 1 6 0.0000000000 0.0000000000
3 7 2 6 0.0000000000 0.0000000000
3 7 3 6 0.0046477157 0.0000000000
3 7 1 7 0.0000000000 0.0000000000
3 7 2 7 0.0000000000 0.0000000000
3 7 3 7 0.0215962194 0.0000000000
3 7 1 8 -0.0000001846 0.0000000000
3 7 2 8 -0.0044834089 0.0000000000
3 7 3 8 0.0001750586 0.0000000000
3 7 1 9 -0.0000003384 0.0000000000
3 7 2 9 0.0044799066 0.0000000000
3 7 3 9 0.0001742733 0.0000000000
1 8 1 1 -0.0034643524 0.0000000000
1 8 2 1 -0.0025104116 0.0000000000
1 8 3 1 0.0000000758 0.0000000000
1 8 1 2 -0.0034638146 0.0000000000
1 8 2 2 0.0025098472 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 -0.0208349348 0.0000000000
1 8 2 3 -0.0000018995 0.0000000000
1 8 3 3 0.0000018995 0.0000000000
1 8 1 4 0.0001741808 0.0000000000
1 8 2 4 0.0000004310 0.0000000000
1 8 3 4 0.0044802900 0.0000000000
1 8 1 5 0.0001755905 0.0000000000
1 8 2 5 0.0000007165 0.0000000000
1 8 3 5 -0.0044828077 0.0000000000
1 8 1 6 0.0005921164 0.0000000000
1 8 2 6 0.0000000818 0.0000000000
1 8 3 6 -0.0000001934 0.0000000000
1 8 1 7 0.0005922643 0.0000000000
1 8 2 7 -0.0000008584 0.0000000000
1 8 3 7 -0.0000007467 0.0000000000
1 8 1 8 0.0215962194 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
1 8 1 9 0.0046472929 0.0000000000
1 8 2 9 -0.0000000524 0.0000000000
1 8 3 9 0.0000004228 0.0000000000
2 8 1 1 -0.0025104116 0.0000000000
2 8 2 1 -0.0034643524 0.0000000000
2 8 3 1 0.0000000758 0.0000000000
2 8 1 2 0.0025095158 0.0000000000
2 8 2 2 -0.0034641460 0.0000000000
2 8 3 2 0.0000007672 0.0000000000
2 8 1 3 -0.0000018995 0.0000000000
2 8 2 3 -0.0208349348 0.0000000000
2 8 3 3 0.0000018995 0.0000000000
2 8 1 4 -0.0000003387 0.0000000000
2 8 2 4 0.0005915843 0.0000000000
2 8 3 4 0.0000003387 0.0000000000
2 8 1 5 -0.0000004335 0.0000000000
2 8 2 5 0.0005918890 0.0000000000
2 8 3 5 -0.0000007858 0.0000000000
2 8 1 6 0.0000002825 0.0000000000
2 8 2 6 0.0001743286 0.0000000000
2 8 3 6 0.0044804385 0.0000000000
2 8 1 7 0.0000003413 0.0000000000
2 8 2 7 0.0001760154 0.0000000000
2 8 3 7 -0.0044828468 0.0000000000
2 8 1 8 -0.0000013064 0.0000000000
2 8 2 8 0.0215975257 0.0000000000
2 8 3 8 -0.0000022492 0.0000000000
2 8 1 9 0.0000004228 0.0000000000
2 8 2 9 0.0046477680 0.0000000000
2 8 3 9 0.0000007931 0.0000000000
3 8 1 1 0.0000012889 0.0000000000
3 8 2 1 0.0000012889 0.0000000000
3 8 3 1 -0.0022820330 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 -0.0022827630 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 -0.0901555993 0.0000000000
3 8 1 4 0.0006712994 0.0000000000
3 8 2 4 0.0000005211 0.0000000000
3 8 3 4 0.0001734133 0.0000000000
3 8 1 5 -0.0006704345 0.0000000000
3 8 2 5 0.0000003092 0.0000000000
3 8 3 5 0.0001753969 0.0000000000
3 8 1 6 0.0000001930 0.0000000000
3 8 2 6 0.0006706750 0.0000000000
3 8 3 6 0.0001737415 0.0000000000
3 8 1 7 -0.0000003413 0.0000000000
3 8 2 7 -0.0006699199 0.0000000000
3 8 3 7 0.0001744966 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000035556 0.0000000000
3 8 3 8 0.1075298389 0.0000000000
3 8 1 9 -0.0000004228 0.0000000000
3 8 2 9 0.0000004228 0.0000000000
3 8 3 9 -0.0135116171 0.0000000000
1 9 1 1 -0.0034646600 0.0000000000
1 9 2 1 0.0025103629 0.0000000000
1 9 3 1 0.0000003837 0.0000000000
1 9 1 2 -0.0034638146 0.0000000000
1 9 2 2 -0.0025098472 0.0000000000
1 9 3 2 0.0000000000 0.0000000000
1 9 1 3 -0.0208349348 0.0000000000
1 9 2 3 -0.0000018995 0.0000000000
1 9 3 3 0.0000018995 0.0000000000
1 9 1 4 0.0001750586 0.0000000000
1 9 2 4 -0.0000001846 0.0000000000
1 9 3 4 -0.0044834089 0.0000000000
1 9 1 5 0.0001742733 0.0000000000
1 9 2 5 -0.0000003384 0.0000000000
1 9 3 5 0.0044799066 0.0000000000
1 9 1 6 0.0005924469 0.0000000000
1 9 2 6 -0.0000002488 0.0000000000
1 9 3 6 0.0000001586 0.0000000000
1 9 1 7 0.0005922643 0.0000000000
1 9 2 7 0.0000008584 0.0000000000
1 9 3 7 -0.0000007467 0.0000000000
1 9 1 8 0.0046477157 0.0000000000
1 9 2 8 0.0000000000 0.0000000000
1 9 3 8 0.0000000000 0.0000000000
1 9 1 9 0.0215962194 0.0000000000
1 9 2 9 0.0000000000 0.0000000000
1 9 3 9 0.0000000000 0.0000000000
2 9 1 1 0.0025103629 0.0000000000
2 9 2 1 -0.0034646600 0.0000000000
2 9 3 1 0.0000003837 0.0000000000
2 9 1 2 -0.0025095158 0.0000000000
2 9 2 2 -0.0034641460 0.0000000000
2 9 3 2 -0.0000007672 0.0000000000
2 9 1 3 -0.0000018995 0.0000000000
2 9 2 3 -0.0208349348 0.0000000000
2 9 3 3 0.0000018995 0.0000000000
2 9 1 4 -0.0000001415 0.0000000000
2 9 2 4 0.0005924640 0.0000000000
2 9 3 4 0.0000001415 0.0000000000
2 9 1 5 0.0000003389 0.0000000000
2 9 2 5 0.0005915845 0.0000000000
2 9 3 5 -0.0000008144 0.0000000000
2 9 1 6 -0.0000010528 0.0000000000
2 9 2 6 0.0001756640 0.0000000000
2 9 3 6 -0.0044825407 0.0000000000
2 9 1 7 -0.0000003413 0.0000000000
2 9 2 7 0.0001760154 0.0000000000
2 9 3 7 0.0044828468 0.0000000000
2 9 1 8 -0.0000008455 0.0000000000
2 9 2 8 0.0046485612 0.0000000000
2 9 3 8 -0.0000003704 0.0000000000
2 9 1 9 0.0000013064 0.0000000000
2 9 2 9 0.0215975257 0.0000000000
2 9 3 9 0.0000022492 0.0000000000
3 9 1 1 -0.0000005136 0.0000000000
3 9 2 1 -0.0000005136 0.0000000000
3 9 3 1 -0.0022823635 0.0000000000
3 9 1 2 0.0000000000 0.0000000000
3 9 2 2 0.0000000000 0.0000000000
3 9 3 2 -0.0022827630 0.0000000000
3 9 1 3 0.0000000000 0.0000000000
3 9 2 3 0.0000000000 0.0000000000
3 9 3 3 -0.0901555993 0.0000000000
3 9 1 4 -0.0006699026 0.0000000000
3 9 2 4 -0.0000008411 0.0000000000
3 9 3 4 0.0001759981 0.0000000000
3 9 1 5 0.0006712069 0.0000000000
3 9 2 5 -0.0000006137 0.0000000000
3 9 3 5 0.0001737967 0.0000000000
3 9 1 6 0.0000007038 0.0000000000
3 9 2 6 -0.0006715718 0.0000000000
3 9 3 6 0.0001744532 0.0000000000
3 9 1 7 -0.0000003413 0.0000000000
3 9 2 7 0.0006699199 0.0000000000
3 9 3 7 0.0001744966 0.0000000000
3 9 1 8 0.0000000000 0.0000000000
3 9 2 8 0.0000012159 0.0000000000
3 9 3 8 -0.0135120398 0.0000000000
3 9 1 9 0.0000000000 0.0000000000
3 9 2 9 0.0000035556 0.0000000000
3 9 3 9 0.1075298389 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 11 1 11 4.1024192274 0.0000000000
1 11 2 11 -0.0024276966 0.0000000000
1 11 3 11 -0.0024276966 0.0000000000
2 11 1 11 -0.0024276966 0.0000000000
2 11 2 11 4.1024192272 0.0000000000
2 11 3 11 -0.0024276966 0.0000000000
3 11 1 11 -0.0024276966 0.0000000000
3 11 2 11 -0.0024276966 0.0000000000
3 11 3 11 4.1024192274 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 11 2.1030193530 0.0000000000
2 1 1 11 0.0000707086 0.0000000000
3 1 1 11 0.0000707083 0.0000000000
1 2 1 11 2.1030547072 0.0000000000
2 2 1 11 0.0000353543 0.0000000000
3 2 1 11 0.0000353541 0.0000000000
1 3 1 11 -2.4060830952 0.0000000000
2 3 1 11 -0.0006138488 0.0000000000
3 3 1 11 0.0006138488 0.0000000000
1 4 1 11 -0.8374586466 0.0000000000
2 4 1 11 -0.0002638225 0.0000000000
3 4 1 11 0.0013486879 0.0000000000
1 5 1 11 -0.8365687665 0.0000000000
2 5 1 11 -0.0004440210 0.0000000000
3 5 1 11 -0.0006260556 0.0000000000
1 6 1 11 -0.0315355356 0.0000000000
2 6 1 11 0.0010672925 0.0000000000
3 6 1 11 -0.0003576110 0.0000000000
1 7 1 11 -0.0317129474 0.0000000000
2 7 1 11 0.0008898801 0.0000000000
3 7 1 11 -0.0001801985 0.0000000000
1 8 1 11 -0.0317129474 0.0000000000
2 8 1 11 -0.0001801988 0.0000000000
3 8 1 11 0.0008898792 0.0000000000
1 9 1 11 -0.0317129474 0.0000000000
2 9 1 11 -0.0001801988 0.0000000000
3 9 1 11 0.0008898792 0.0000000000
1 1 2 11 0.0000707086 0.0000000000
2 1 2 11 2.1030193527 0.0000000000
3 1 2 11 0.0000707085 0.0000000000
1 2 2 11 0.0001060630 0.0000000000
2 2 2 11 2.1029839984 0.0000000000
3 2 2 11 0.0000353543 0.0000000000
1 3 2 11 -0.0012276937 0.0000000000
2 3 2 11 -2.4054692426 0.0000000000
3 3 2 11 -0.0000000039 0.0000000000
1 4 2 11 -0.0000937885 0.0000000000
2 4 2 11 -0.0323417905 0.0000000000
3 4 2 11 0.0004486439 0.0000000000
1 5 2 11 0.0009735040 0.0000000000
2 5 2 11 -0.0326994015 0.0000000000
3 5 2 11 -0.0013486879 0.0000000000
1 6 2 11 0.0007198452 0.0000000000
2 6 2 11 -0.8364749789 0.0000000000
3 6 2 11 0.0003650206 0.0000000000
1 7 2 11 0.0005424335 0.0000000000
2 7 2 11 -0.8366523913 0.0000000000
3 7 2 11 0.0005424330 0.0000000000
1 8 2 11 -0.0001801985 0.0000000000
2 8 2 11 -0.0317129474 0.0000000000
3 8 2 11 0.0008898801 0.0000000000
1 9 2 11 -0.0001801985 0.0000000000
2 9 2 11 -0.0317129474 0.0000000000
3 9 2 11 0.0008898801 0.0000000000
1 1 3 11 0.0000707088 0.0000000000
2 1 3 11 0.0000707085 0.0000000000
3 1 3 11 2.1030193528 0.0000000000
1 2 3 11 0.0000707087 0.0000000000
2 2 3 11 0.0000707085 0.0000000000
3 2 3 11 2.1030193528 0.0000000000
1 3 3 11 -0.0018415425 0.0000000000
2 3 3 11 -0.0006138449 0.0000000000
3 3 3 11 -2.4048554015 0.0000000000
1 4 3 11 0.0010672925 0.0000000000
2 4 3 11 -0.0003576110 0.0000000000
3 4 3 11 -0.0315355356 0.0000000000
1 5 3 11 0.0008898801 0.0000000000
2 5 3 11 -0.0001801985 0.0000000000
3 5 3 11 -0.0317129474 0.0000000000
1 6 3 11 -0.0001801988 0.0000000000
2 6 3 11 0.0008898792 0.0000000000
3 6 3 11 -0.0317129474 0.0000000000
1 7 3 11 -0.0001801988 0.0000000000
2 7 3 11 0.0008898792 0.0000000000
3 7 3 11 -0.0317129474 0.0000000000
1 8 3 11 0.0005424330 0.0000000000
2 8 3 11 0.0005424335 0.0000000000
3 8 3 11 -0.8366523913 0.0000000000
1 9 3 11 0.0005424330 0.0000000000
2 9 3 11 0.0005424335 0.0000000000
3 9 3 11 -0.8366523913 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 11 1 1 2.1030193804 0.0000000000
2 11 1 1 0.0000707086 0.0000000000
3 11 1 1 0.0000707088 0.0000000000
1 11 2 1 0.0000707086 0.0000000000
2 11 2 1 2.1030193802 0.0000000000
3 11 2 1 0.0000707085 0.0000000000
1 11 3 1 0.0000707083 0.0000000000
2 11 3 1 0.0000707085 0.0000000000
3 11 3 1 2.1030193802 0.0000000000
1 11 1 2 2.1030193528 0.0000000000
2 11 1 2 0.0000707085 0.0000000000
3 11 1 2 0.0000707087 0.0000000000
1 11 2 2 0.0000707087 0.0000000000
2 11 2 2 2.1030193528 0.0000000000
3 11 2 2 0.0000707085 0.0000000000
1 11 3 2 0.0000707085 0.0000000000
2 11 3 2 0.0000707087 0.0000000000
3 11 3 2 2.1030193528 0.0000000000
1 11 1 3 -2.4073108094 0.0000000000
2 11 1 3 -0.0012276937 0.0000000000
3 11 1 3 -0.0018415425 0.0000000000
1 11 2 3 -0.0006138488 0.0000000000
2 11 2 3 -2.4066969567 0.0000000000
3 11 2 3 -0.0006138449 0.0000000000
1 11 3 3 0.0006138488 0.0000000000
2 11 3 3 -0.0000000039 0.0000000000
3 11 3 3 -2.4060831157 0.0000000000
1 11 1 4 -0.8366523912 0.0000000000
2 11 1 4 0.0005350405 0.0000000000
3 11 1 4 0.0008898662 0.0000000000
1 11 2 4 0.0005424329 0.0000000000
2 11 2 4 -0.0313581088 0.0000000000
3 11 2 4 -0.0001801846 0.0000000000
1 11 3 4 0.0005424325 0.0000000000
2 11 3 4 -0.0005350405 0.0000000000
3 11 3 4 -0.0317129646 0.0000000000
1 11 1 5 -0.8366523913 0.0000000000
2 11 1 5 0.0008898792 0.0000000000
3 11 1 5 0.0008898801 0.0000000000
1 11 2 5 0.0005424330 0.0000000000
2 11 2 5 -0.0317129474 0.0000000000
3 11 2 5 -0.0001801985 0.0000000000
1 11 3 5 0.0005424335 0.0000000000
2 11 3 5 -0.0001801988 0.0000000000
3 11 3 5 -0.0317129474 0.0000000000
1 11 1 6 -0.0317129646 0.0000000000
2 11 1 6 0.0007198452 0.0000000000
3 11 1 6 -0.0003576278 0.0000000000
1 11 2 6 0.0008898662 0.0000000000
2 11 2 6 -0.8364749789 0.0000000000
3 11 2 6 0.0007124528 0.0000000000
1 11 3 6 -0.0001801846 0.0000000000
2 11 3 6 0.0003650206 0.0000000000
3 11 3 6 -0.0315355211 0.0000000000
1 11 1 7 -0.0317129474 0.0000000000
2 11 1 7 0.0005424335 0.0000000000
3 11 1 7 -0.0001801988 0.0000000000
1 11 2 7 0.0008898801 0.0000000000
2 11 2 7 -0.8366523913 0.0000000000
3 11 2 7 0.0008898792 0.0000000000
1 11 3 7 -0.0001801985 0.0000000000
2 11 3 7 0.0005424330 0.0000000000
3 11 3 7 -0.0317129474 0.0000000000
1 11 1 8 -0.0315355211 0.0000000000
2 11 1 8 -0.0000027722 0.0000000000
3 11 1 8 0.0005424330 0.0000000000
1 11 2 8 -0.0003576278 0.0000000000
2 11 2 8 -0.0318903764 0.0000000000
3 11 2 8 0.0005424335 0.0000000000
1 11 3 8 0.0007124528 0.0000000000
2 11 3 8 0.0007124537 0.0000000000
3 11 3 8 -0.8366523913 0.0000000000
1 11 1 9 -0.0317129474 0.0000000000
2 11 1 9 -0.0001801985 0.0000000000
3 11 1 9 0.0005424330 0.0000000000
1 11 2 9 -0.0001801988 0.0000000000
2 11 2 9 -0.0317129474 0.0000000000
3 11 2 9 0.0005424335 0.0000000000
1 11 3 9 0.0008898792 0.0000000000
2 11 3 9 0.0008898801 0.0000000000
3 11 3 9 -0.8366523913 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-3.011972E-05 -2.982599E-05 -2.073088E-05 8.414113E-04 8.414171E-04
8.417651E-04 9.018199E-04 9.018236E-04 9.024358E-04 2.084697E-03
2.084745E-03 2.084781E-03 3.693092E-03 3.693121E-03 3.693269E-03
3.759150E-03 3.759185E-03 3.759203E-03 3.910764E-03 3.911024E-03
3.911047E-03 7.220232E-03 7.220245E-03 7.220282E-03 8.071429E-03
8.071436E-03 8.205963E-03
Phonon frequencies in cm-1 :
- -6.610514E+00 -6.546048E+00 -4.549903E+00 1.846684E+02 1.846697E+02
- 1.847461E+02 1.979266E+02 1.979274E+02 1.980618E+02 4.575381E+02
- 4.575486E+02 4.575565E+02 8.105399E+02 8.105463E+02 8.105788E+02
- 8.250380E+02 8.250457E+02 8.250497E+02 8.583135E+02 8.583706E+02
- 8.583757E+02 1.584658E+03 1.584661E+03 1.584669E+03 1.771474E+03
- 1.771475E+03 1.801001E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
-3.011969E-05 -2.981315E-05 -2.071906E-05 8.414145E-04 8.416483E-04
9.018199E-04 9.018236E-04 9.024345E-04 1.273377E-03 2.084697E-03
2.084745E-03 2.084781E-03 3.693092E-03 3.693121E-03 3.693269E-03
3.759150E-03 3.759185E-03 3.759203E-03 3.910776E-03 3.911036E-03
3.911060E-03 7.220242E-03 7.220264E-03 7.455488E-03 8.071429E-03
8.071436E-03 8.205963E-03
Phonon frequencies in cm-1 :
- -6.610507E+00 -6.543230E+00 -4.547308E+00 1.846691E+02 1.847204E+02
- 1.979266E+02 1.979274E+02 1.980615E+02 2.794740E+02 4.575381E+02
- 4.575486E+02 4.575566E+02 8.105399E+02 8.105463E+02 8.105788E+02
- 8.250380E+02 8.250457E+02 8.250498E+02 8.583161E+02 8.583732E+02
- 8.583785E+02 1.584660E+03 1.584665E+03 1.636291E+03 1.771474E+03
- 1.771475E+03 1.801001E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
-3.010821E-05 -2.982424E-05 -2.071808E-05 8.414116E-04 8.416488E-04
9.018199E-04 9.018236E-04 9.024344E-04 1.273346E-03 2.084697E-03
2.084745E-03 2.084781E-03 3.693092E-03 3.693121E-03 3.693269E-03
3.759150E-03 3.759185E-03 3.759203E-03 3.910778E-03 3.911024E-03
3.911077E-03 7.220232E-03 7.220273E-03 7.455243E-03 8.071429E-03
8.071436E-03 8.205963E-03
Phonon frequencies in cm-1 :
- -6.607987E+00 -6.545664E+00 -4.547094E+00 1.846685E+02 1.847206E+02
- 1.979266E+02 1.979274E+02 1.980615E+02 2.794671E+02 4.575382E+02
- 4.575486E+02 4.575566E+02 8.105400E+02 8.105464E+02 8.105788E+02
- 8.250380E+02 8.250457E+02 8.250498E+02 8.583165E+02 8.583706E+02
- 8.583822E+02 1.584658E+03 1.584667E+03 1.636237E+03 1.771474E+03
- 1.771475E+03 1.801001E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
-3.011295E-05 -2.982327E-05 -2.072154E-05 8.414165E-04 8.416474E-04
9.018199E-04 9.018236E-04 9.024344E-04 1.273250E-03 2.084697E-03
2.084745E-03 2.084781E-03 3.693092E-03 3.693121E-03 3.693269E-03
3.759150E-03 3.759185E-03 3.759203E-03 3.910773E-03 3.911037E-03
3.911063E-03 7.220243E-03 7.220264E-03 7.455288E-03 8.071429E-03
8.071436E-03 8.205963E-03
Phonon frequencies in cm-1 :
- -6.609030E+00 -6.545451E+00 -4.547853E+00 1.846696E+02 1.847202E+02
- 1.979266E+02 1.979274E+02 1.980615E+02 2.794461E+02 4.575381E+02
- 4.575486E+02 4.575565E+02 8.105400E+02 8.105464E+02 8.105788E+02
- 8.250380E+02 8.250457E+02 8.250497E+02 8.583155E+02 8.583734E+02
- 8.583790E+02 1.584660E+03 1.584665E+03 1.636247E+03 1.771474E+03
- 1.771475E+03 1.801001E+03
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 4.00780000E+01 1.01070000E+02 1.00794000E+00
diemac 2.00000000E+00
diemix 8.00000000E-01
ecut 3.00000000E+01 Hartree
etotal1 -2.3126805931E+01
etotal2 -1.7474427320E+01
etotal3 -1.0023678356E+02
fcart1 2.3689638939E-23 -1.1925292449E-23 -2.4655314698E-23
2.3528692979E-23 -1.1764346490E-23 -2.1919233381E-23
2.3528692979E-23 -1.1764346490E-23 -2.3528692979E-23
-1.2383528813E-06 -1.1764346490E-23 -2.3528692979E-23
1.2383528813E-06 9.4114771917E-23 -1.2940781139E-22
-8.2350425428E-23 -1.2383528813E-06 8.2350425428E-23
2.3528692979E-23 1.2383528813E-06 -2.3528692979E-23
2.0953557622E-23 -1.4339481847E-23 -1.2383528813E-06
1.3198294674E-22 -1.1506832954E-22 1.2383528813E-06
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
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
ixc 11
jdtset 1 2 3
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlen 3.87644827E+01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem1 10
P mkmem2 32
P mkmem3 32
P mkqmem1 10
P mkqmem2 32
P mkqmem3 32
P mk1mem1 10
P mk1mem2 32
P mk1mem3 32
natom 9
nband1 9
nband2 9
nband3 9
ndtset 3
ngfft 48 48 48
nkpt1 10
nkpt2 32
nkpt3 32
nqpt1 0
nqpt2 1
nqpt3 1
nstep 100
nsym 48
ntypat 3
occ1 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
occ3 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 9
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 0.0000000000E+00 6.8526571553E+00 6.8526571553E+00
6.8526571553E+00 0.0000000000E+00 6.8526571553E+00
6.8526571553E+00 6.8526571553E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten1 1.7588685396E-06 1.7588685396E-06 1.7588685396E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0
-1 0 1 0 -1 1 0 0 1 0 0 1 1 0 0 0 1 0
-1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1
1 -1 0 1 0 -1 1 0 0 -1 0 0 -1 0 1 -1 1 0
0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 -1 0 0 -1 1
1 0 -1 1 0 0 1 -1 0 0 -1 1 0 0 1 -1 0 1
0 1 0 0 1 -1 -1 1 0 1 -1 0 0 -1 1 0 -1 0
-1 1 0 -1 0 0 -1 0 1 0 1 -1 -1 1 0 0 1 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
-1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1
-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
0 -1 1 -1 0 1 0 0 1 0 1 -1 0 1 0 -1 1 0
1 0 -1 0 1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0
1 0 -1 1 -1 0 1 0 0 -1 0 1 0 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 0 0 1 0 -1 1 -1 0
0 1 0 1 0 0 0 0 1 0 1 0 -1 1 0 0 1 -1
-1 0 1 -1 0 0 -1 1 0 0 1 -1 0 0 -1 1 0 -1
0 -1 0 0 -1 1 1 -1 0 -1 1 0 0 1 -1 0 1 0
1 -1 0 1 0 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 1 2 3 3 3 3 3 3
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 1.8131350000E+00 1.8131350000E+00 1.8131350000E+00
1.8131350000E+00 1.8131350000E+00 5.4394050000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7213903690E+00 0.0000000000E+00 0.0000000000E+00
-1.7213903690E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.7213903690E+00 0.0000000000E+00
0.0000000000E+00 -1.7213903690E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.7213903690E+00
0.0000000000E+00 0.0000000000E+00 -1.7213903690E+00
xcart 3.4263285776E+00 3.4263285776E+00 3.4263285776E+00
3.4263285776E+00 3.4263285776E+00 1.0278985733E+01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.2529563516E+00 0.0000000000E+00 0.0000000000E+00
-3.2529563516E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.2529563516E+00 0.0000000000E+00
0.0000000000E+00 -3.2529563516E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.2529563516E+00
0.0000000000E+00 0.0000000000E+00 -3.2529563516E+00
xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 -2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.3735000000E-01 2.3735000000E-01 2.3735000000E-01
2.3735000000E-01 -2.3735000000E-01 -2.3735000000E-01
2.3735000000E-01 -2.3735000000E-01 2.3735000000E-01
-2.3735000000E-01 2.3735000000E-01 -2.3735000000E-01
2.3735000000E-01 2.3735000000E-01 -2.3735000000E-01
-2.3735000000E-01 -2.3735000000E-01 2.3735000000E-01
znucl 20.00000 44.00000 1.00000
================================================================================
- Total cpu time (s,m,h): 61306.4 1021.77 17.030
- Total wall clock time (s,m,h): 61877.5 1031.29 17.188
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- nonlop(apply) 34295.378 55.9 34601.459 55.9 567173
- fourwf(pot) 10881.051 17.7 10972.819 17.7 630857
- nonlop(forces) 2131.413 3.5 2157.466 3.5 83196
- fourwf(G->r) 2023.843 3.3 2040.144 3.3 172836
- projbd 1479.313 2.4 1492.451 2.4 1252800
- vtowfk3(contrib) 708.662 1.2 714.704 1.2 -1
- cgwf3-O(npw) 644.019 1.1 648.534 1.0 -1
- 59 others 1173.390 1.9 1197.749 1.9
- subtotal 53337.068 87.0 53825.326 87.0
================================================================================
Calculation completed.
Delivered 1038 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 61306.4 wall= 61877.7
- Irreps of phonons (get_irreps.py), Latévi Max LAWSON DAKU, 03/27/2006
- Re: [abinit-forum] Irreps of phonons (get_irreps.py), Matthieu Verstraete, 03/28/2006
- Re: [abinit-forum] Irreps of phonons (get_irreps.py), Latévi Max LAWSON DAKU, 03/28/2006
- Re: [abinit-forum] Irreps of phonons (get_irreps.py), Matthieu Verstraete, 03/30/2006
- Re: [abinit-forum] Irreps of phonons (get_irreps.py), Latévi Max LAWSON DAKU, 03/31/2006
- Re: [abinit-forum] Irreps of phonons (get_irreps.py), Matthieu Verstraete, 03/30/2006
- Re: [abinit-forum] Irreps of phonons (get_irreps.py), Latévi Max LAWSON DAKU, 03/28/2006
- Re: [abinit-forum] Irreps of phonons (get_irreps.py), Matthieu Verstraete, 03/28/2006
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