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- From: Andriy Nevidomskyy <ahn22@phy.cam.ac.uk>
- To: Abinit_Forum <forum@abinit.org>
- Subject: negative phonon frequencies???
- Date: Sun, 8 Sep 2002 23:31:27 +0100 (BST)
Dear Prof Xavier Gonze,
While calculating phonon band structure of *benzene* molecule using
abinis_v3.3.3 I was suprized to find negative frequencies in the output
file. What could it mean?
Some elements of dynamical matrix are negative
(all are real though), suggesting that the structure might be unstable -
since second derivatives of the energy are negative...
However, the geometry of the molecule has been optimized so that forces
on all atoms are quite small as well as are the stresses. Maybe it's the
fact that benzene molecule is effectively 2D, that is crucial?
Even if we admit that dynamical matrix contains negative elements,
wouldn't it lead to *complex*, rather than *negative*, phonon frequencies?
The output of phonons in Gamma (q=0,0,0) is below:
! Note that acoustic frequencies are not small by modulus = 60 cm-1!!!
*********************************************************
Phonon frequencies in cm-1 :
- -0.737886D+02 -0.685974D+02 -0.617728D+02 -0.528370D+02 -0.378516D+02
- -0.249379D+02 0.401239D+03 0.401978D+03 0.603561D+03 0.607614D+03
- 0.646034D+03 0.714213D+03 0.824161D+03 0.824692D+03 0.956362D+03
- 0.956485D+03 0.985671D+03 0.999253D+03 0.100249D+04 0.103988D+04
- 0.104072D+04 0.114675D+04 0.116831D+04 0.116939D+04 0.134262D+04
- 0.134521D+04 0.147872D+04 0.147936D+04 0.160277D+04 0.160339D+04
- 0.304616D+04 0.305551D+04 0.305698D+04 0.307338D+04 0.307372D+04
- 0.308502D+04
********************************************************
Some details of how the calculations were performed:
1) Phonons at q=(0,0,0)
2) Only one k-point used: k=Gamma, since we are treating a molecule in the
large box.
3) d/dk perturbations were computed prior to calculating phonons in order
to account correctly for LO-TO splitting.
4) Electric field response has also been calculated (rfeldf=3).
5) Ecut = 35 (high enough)
--------------------------------------------------------
Finally, one more conceptual question.
When should one care about the LO-TO splitting?
Is it present in all classes of solids?
Is it present only in crystal solids or also in molecules?
Do I understand correctly that in order to take LO-TO splitting into account
within ABINIT one has to do the following:
1) calculate d/dk perturbations (only in q=Gamma!) with rfelfd=2.
2) calculate phonons in q=Gamma specifying rfelfd=3 (which would use the
result of d/dk from previous calculation)
3) calculate phonons close to Gamma?
If this sketch is correct, how would ABINIT know, while doing 3), that it
has to take LO-TO splitting into account? ABINIT cannot perform d/dk
perturbations away from Gamma!
Thus, what is the mechanism of calculating LO-TO splitting at q close, but
not equal to Gamma?
I added the input and output files of my calculations to the attachment.
Thank you.
Yours Sincerely,
Andriy Nevidomskyy
-----------------------------------------------------------------.
| Mr Andriy Nevidomskyy |
| |
| TCM Group, Cavendish Laboratory, University of Cambridge |
| Madingley Road, Cambridge CB3 0HE United Kingdom |
| Tel:+44-1223-337360,Fax:+44-1223-337356, E-mail: ahn22@cam.ac.uk |
`------------------------------------------------------------------'
Version 3.3.3 of ABINIT
(sequential version, prepared for a Compaq/DEC computer)
Copyright (C) 1998-2002 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.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Fri 12 Jul 2002.
- input file -> benz_GS4.in
- output file -> benz_GS4.out
- root for input files -> /temp/ahn22/ABINIT/BenzeneRF/benz_GS4_in
- root for output files -> /temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 3 lnmax = 3 mband = 16 mffmem =
1
mgfft = 108 mkmem = 1 mpssoang= 3 mpw =
16773
mqgrid = 1201 natom = 12 nfft = 629856 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 1 n1xccc = 0 ntype = 2 occopt =
1
================================================================================
This job should need less than 154.070 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 4.097 Mbytes ; DEN or POT disk file : 4.807 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 ixc = 11 lmnmax =
3
lnmax = 3 mband = 16 mffmem = 1 mgfft =
108
mkmem = 1 mkqmem = 1 mk1mem = 1 mpssoang=
3
mpw = 33545 mqgrid = 1201 natom = 12 nfft =
629856
nkpt = 1 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 1 n1xccc = 0 ntype =
2
occopt = 1
================================================================================
This job should need less than 162.621 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 8.192 Mbytes ; DEN or POT disk file : 4.807 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 5 ixc = 11 lmnmax =
3
lnmax = 3 mband = 16 mffmem = 1 mgfft =
108
mkmem = 1 mkqmem = 1 mk1mem = 1 mpssoang=
3
mpw = 33545 mqgrid = 1201 natom = 12 nfft =
629856
nkpt = 1 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 1 n1xccc = 0 ntype =
2
occopt = 1
================================================================================
This job should need less than 210.675 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 8.192 Mbytes ; DEN or POT disk file : 4.807 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.8897260000E+00 1.8897260000E+00 1.8897260000E+00 Bohr
amu 1.20110000E+01 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 3.50000000E+01 Hartree
getddk1 0
getddk2 0
getddk3 2
getwfk1 0
getwfk2 -1
getwfk3 1
iscf1 5
iscf2 -3
iscf3 5
istwfk1 2
istwfk2 1
istwfk3 1
ixc 11
jdtset 1 2 3
mkmem 1
mkqmem 1
mk1mem 1
natom 12
nband 16
ndtset 3
ngfft 108 108 54
nkpt 1
nqpt1 0
nqpt2 1
nqpt3 1
nstep1 50
nstep2 45
nstep3 45
nsym 1
ntype 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 12
rfdir1 0 0 0
rfdir2 1 1 1
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 1.0000000000E+01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
tolvrs1 1.00000000E-15
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-14
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 0.00000000E+00
type 1 1 1 1 1 1 2 2 2 2 2 2
xangst 3.6387440569E+00 5.1726036499E+00 2.3306142425E+00
4.3330160475E+00 6.3750975813E+00 2.3307302634E+00
5.7214979753E+00 6.3746708564E+00 2.3308643549E+00
6.4155539306E+00 5.1721264966E+00 2.3303848360E+00
5.7215474108E+00 3.9689905557E+00 2.3308422925E+00
4.3322234320E+00 3.9690709421E+00 2.3307961213E+00
2.5486765228E+00 5.1747908706E+00 2.3261359601E+00
7.5052663582E+00 5.1738939769E+00 2.3267765918E+00
3.7883255111E+00 7.3187388175E+00 2.3274514107E+00
6.2664921880E+00 7.3179394129E+00 2.3274002706E+00
6.2675557444E+00 3.0255670064E+00 2.3272630351E+00
3.7860009135E+00 3.0256113902E+00 2.3275712509E+00
xcart 6.8762297390E+00 9.7748042976E+00 4.4042226422E+00
8.1882136637E+00 1.2047188506E+01 4.4044418899E+00
1.0812064249E+01 1.2046382113E+01 4.4046952861E+00
1.2123639926E+01 9.7739026086E+00 4.4037891267E+00
1.0812157669E+01 7.5003051784E+00 4.4046535943E+00
8.1867158375E+00 7.5004570867E+00 4.4045663433E+00
4.8163006320E+00 9.7789375457E+00 4.3957599149E+00
1.4182897979E+01 9.7772426624E+00 4.3969705332E+00
7.1588977221E+00 1.3830412011E+01 4.3982457563E+00
1.1841954056E+01 1.3828901355E+01 4.3981491154E+00
1.1843963886E+01 5.7174930420E+00 4.3978897779E+00
7.1545048694E+00 5.7175769151E+00 4.3984722214E+00
xred 3.6387443148E-01 5.1726040165E-01 4.6612288154E-01
4.3330163546E-01 6.3750980331E-01 4.6614608572E-01
5.7214983808E-01 6.3746713082E-01 4.6617290402E-01
6.4155543852E-01 5.1721268631E-01 4.6607700023E-01
5.7215478162E-01 3.9689908370E-01 4.6616849154E-01
4.3322237390E-01 3.9690712234E-01 4.6615925730E-01
2.5486767034E-01 5.1747912373E-01 4.6522722500E-01
7.5052668901E-01 5.1738943436E-01 4.6535535133E-01
3.7883257796E-01 7.3187393362E-01 4.6549031514E-01
6.2664926321E-01 7.3179399315E-01 4.6548008710E-01
6.2675561885E-01 3.0255672208E-01 4.6545264000E-01
3.7860011819E-01 3.0256116046E-01 4.6551428317E-01
zatnum 6.000 1.000
================================================================================
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)= 18.8972600 0.0000000 0.0000000 G(1)= 0.0529177 0.0000000
0.0000000
R(2)= 0.0000000 18.8972600 0.0000000 G(2)= 0.0000000 0.0529177
0.0000000
R(3)= 0.0000000 0.0000000 9.4486300 G(3)= 0.0000000 0.0000000
0.1058354
Unit cell volume ucvol= 3.3741666E+03 bohr^3
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 54
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is ~/ABINIT/Ps_pot/GGA_PBE/C_06.pbe.fhi
- pspatm: opening atomic psp file ~/ABINIT/Ps_pot/GGA_PBE/C_06.pbe.fhi
Carbon, fhi98PP : Hamann-type, GGA PBE, l=2 local
6.00000 4.00000 990223 zatom, zion, pspdat
6 11 2 2 461 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm: epsatm= 2.83374474
--- l ekb(1:nproj) -->
0 3.092918
1 -1.669563
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ~/ABINIT/Ps_pot/GGA_PBE/H_01.pw91.fhi
- pspatm: opening atomic psp file ~/ABINIT/Ps_pot/GGA_PBE/H_01.pw91.fhi
Hydrogen, fhi98PP : Hamann-type, GGA PW91 (WARNING : declared PBE instead of
PW91), local.
1.00000 1.00000 990223 zatom, zion, pspdat
6 11 0 0 387 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
Note: local psp for atom with Z= 1.0
pspatm: epsatm= -0.00081984
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
5.09926482E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
newkpt: treating 16 bands with npw= 16773 for ikpt= 1
setup2: Arith. and geom. avg. npw (full set) are 33545.000 33545.000
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -37.328658096158 -3.733E+01 6.012E-02 1.228E+03 8.905E-02
8.905E-02
ETOT 2 -37.690397419566 -3.617E-01 6.176E-05 5.666E+02 9.906E-02
3.171E-02
ETOT 3 -37.641434691047 4.896E-02 6.046E-04 1.692E+03 3.666E-02
4.608E-02
ETOT 4 -37.712544947499 -7.111E-02 3.468E-04 1.862E+02 3.330E-02
1.341E-02
ETOT 5 -37.715465503592 -2.921E-03 2.337E-05 1.023E+02 9.735E-03
4.839E-03
ETOT 6 -37.718118967028 -2.653E-03 3.162E-05 3.445E+01 2.807E-03
2.768E-03
ETOT 7 -37.718538484147 -4.195E-04 1.155E-04 1.423E+01 3.120E-03
3.103E-03
ETOT 8 -37.718701176187 -1.627E-04 6.275E-06 4.677E+00 2.225E-03
1.546E-03
ETOT 9 -37.718757080690 -5.590E-05 4.826E-06 1.227E+00 1.073E-03
7.472E-04
ETOT 10 -37.718765250781 -8.170E-06 3.093E-06 2.578E-01 6.792E-04
4.609E-04
ETOT 11 -37.718767876930 -2.626E-06 1.630E-06 7.748E-02 2.471E-04
3.764E-04
ETOT 12 -37.718768466197 -5.893E-07 1.241E-06 1.274E-02 1.230E-04
3.966E-04
ETOT 13 -37.718768548963 -8.277E-08 7.170E-07 2.127E-03 1.920E-05
3.900E-04
ETOT 14 -37.718768559808 -1.084E-08 5.474E-07 6.651E-04 2.566E-05
4.059E-04
ETOT 15 -37.718768563622 -3.814E-09 3.180E-07 2.358E-04 7.912E-06
4.008E-04
ETOT 16 -37.718768563799 -1.777E-10 2.397E-07 7.777E-05 2.488E-06
4.024E-04
ETOT 17 -37.718768563846 -4.616E-11 1.449E-07 1.133E-04 6.810E-07
4.019E-04
ETOT 18 -37.718768563904 -5.841E-11 1.084E-07 3.459E-05 9.475E-07
4.015E-04
ETOT 19 -37.718768563919 -1.520E-11 6.687E-08 2.103E-06 8.490E-07
4.018E-04
ETOT 20 -37.718768563922 -2.537E-12 4.993E-08 5.516E-07 4.407E-07
4.018E-04
ETOT 21 -37.718768563923 -1.279E-12 3.122E-08 1.587E-07 1.596E-07
4.018E-04
ETOT 22 -37.718768563914 9.379E-12 2.313E-08 5.124E-08 3.072E-08
4.018E-04
ETOT 23 -37.718768563925 -1.169E-11 1.465E-08 1.389E-08 4.253E-08
4.018E-04
ETOT 24 -37.718768563918 7.759E-12 1.077E-08 9.442E-10 1.753E-08
4.018E-04
ETOT 25 -37.718768563919 -9.024E-13 6.894E-09 2.927E-10 3.795E-09
4.018E-04
ETOT 26 -37.718768563923 -4.214E-12 5.035E-09 4.208E-10 8.000E-10
4.018E-04
ETOT 27 -37.718768563917 5.642E-12 3.249E-09 1.152E-10 1.123E-09
4.018E-04
ETOT 28 -37.718768563915 1.634E-12 2.359E-09 5.103E-12 6.828E-10
4.018E-04
ETOT 29 -37.718768563919 -3.801E-12 1.532E-09 6.866E-13 2.633E-10
4.018E-04
ETOT 30 -37.718768563916 3.133E-12 1.107E-09 2.369E-13 2.397E-10
4.018E-04
ETOT 31 -37.718768563916 5.969E-13 7.231E-10 6.333E-14 7.748E-11
4.018E-04
ETOT 32 -37.718768563916 -6.963E-13 5.200E-10 1.185E-13 2.216E-11
4.018E-04
ETOT 33 -37.718768563918 -1.656E-12 3.413E-10 3.762E-14 3.724E-11
4.018E-04
ETOT 34 -37.718768563916 2.053E-12 2.446E-10 3.379E-15 2.230E-11
4.018E-04
ETOT 35 -37.718768563916 -1.421E-13 1.611E-10 2.593E-15 3.756E-12
4.018E-04
ETOT 36 -37.718768563916 -4.761E-13 1.151E-10 3.864E-15 2.883E-12
4.018E-04
ETOT 37 -37.718768563917 -8.242E-13 7.608E-11 4.531E-16 1.223E-12
4.018E-04
At SCF step 37 vres2 = 4.53E-16 < tolvrs= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05696768E-06 sigma(3 2)= 3.20615671E-09
sigma(2 2)= 7.30448890E-07 sigma(3 1)= 1.81902124E-09
sigma(3 3)= -2.95152264E-05 sigma(2 1)= -3.23676213E-08
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.7547E-12; max= 7.6076E-11
0.0000 0.0000 0.0000 1 7.60758E-11 kpt; spin; max resid(k); each
band:
1.02E-24 8.34E-25 9.55E-25 1.09E-24 5.82E-25 5.84E-25 5.06E-26 5.30E-25
3.89E-25 8.84E-25 1.73E-25 5.64E-25 1.08E-24 1.13E-25 2.28E-25 7.61E-11
reduced coordinates (array xred) for 12 atoms
0.363874431481 0.517260401648 0.466122881540
0.433301635459 0.637509803307 0.466146085722
0.572149838077 0.637467130817 0.466172904021
0.641555438524 0.517212686315 0.466077000231
0.572154781623 0.396899083700 0.466168491544
0.433222373905 0.396907122338 0.466159257299
0.254867670339 0.517479123730 0.465227224999
0.750526689013 0.517389434360 0.465355351329
0.378832577957 0.731873933616 0.465490315138
0.626649263207 0.731793993154 0.465480087103
0.626755618855 0.302556722084 0.465452640005
0.378600118185 0.302561160458 0.465514283175
rms dE/dt= 2.8051E-03; max dE/dt= 4.8152E-03; dE/dt below (all hartree)
1 0.000381594371 0.004425011063 0.001049156851
2 0.002986993841 0.004079093816 0.000214309563
3 0.002003531010 0.002539141542 0.000930516787
4 0.000992630483 0.004442795562 -0.000087701347
5 0.004815183238 0.000164373326 0.000941025487
6 0.000275096150 -0.001499890086 0.000294695265
7 0.002146025618 0.003715380063 -0.001290666342
8 -0.006288740444 0.003526556066 -0.000852016158
9 0.002585373707 -0.004811069914 -0.000789215688
10 -0.003580763347 -0.006753949714 -0.000931659349
11 0.002197918401 0.001006265171 -0.000986988481
12 -0.002770772291 -0.000764651403 -0.000795847353
cartesian coordinates (angstrom) at end:
1 3.63874405693920 5.17260364990751 2.33061424253385
2 4.33301604751748 6.37509758127908 2.33073026343562
3 5.72149797529843 6.37467085640932 2.33086435492112
4 6.41555393058202 5.17212649661133 2.33038483600510
5 5.72154741075493 3.96899055572526 2.33084229253768
6 4.33222343203365 3.96907094209957 2.33079612131596
7 2.54867652277019 5.17479087057251 2.32613596014621
8 7.50526635824619 5.17389397693607 2.32677659175081
9 3.78832551109865 7.31873881749504 2.32745141074799
10 6.26649218797573 7.31793941293169 2.32740027057661
11 6.26755574438036 3.02556700642388 2.32726303509634
12 3.78600091354339 3.02561139016073 2.32757125092450
cartesian forces (hartree/bohr) at end:
1 0.00000513715695 -0.00018975889125 -0.00013136183920
2 -0.00013273465462 -0.00017145373764 -0.00004300540149
3 -0.00008069203941 -0.00008996296736 -0.00011880551471
4 -0.00002719748374 -0.00019070000648 -0.00001104194116
5 -0.00022947827761 0.00003570436307 -0.00011991770774
6 0.00001077280046 0.00012377339594 -0.00005151305844
7 -0.00008823252983 -0.00015220683344 0.00011627439937
8 0.00035811609755 -0.00014221469718 0.00006984966014
9 -0.00011148183101 0.00029899349809 0.00006320314422
10 0.00021481611136 0.00040180627623 0.00007827873298
11 -0.00009097857784 -0.00000884663775 0.00008413451660
12 0.00017195322775 0.00008486623777 0.00006390500943
frms,max,avg= 1.5167215E-04 4.0180628E-04 -2.533E-05 -4.440E-05 2.032E-05
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00026416320481 -0.00975779353751 -0.00675489668571
2 -0.00682548968613 -0.00881650478719 -0.00221142643705
3 -0.00414935108180 -0.00462608131701 -0.00610922458491
4 -0.00139855070487 -0.00980618762364 -0.00056779938680
5 -0.01180024629936 0.00183599198418 -0.00616641584418
6 0.00055395961673 0.00636468328330 -0.00264890770296
7 -0.00453709865017 -0.00782678927961 0.00597906941413
8 0.01841506829716 -0.00731297302547 0.00359181357891
9 -0.00573262566514 0.01537486230155 0.00325003602299
10 0.01104628747222 0.02066170738935 0.00402525388788
11 -0.00467830610208 -0.00045491235795 0.00432637035830
12 0.00884218959861 0.00436399697000 0.00328612737939
frms,max,avg= 7.7992948E-03 2.0661707E-02 -1.303E-03 -2.283E-03 1.045E-03
e/A
length scales= 1.889726000000 1.889726000000 1.889726000000 bohr
= 0.999999929132 0.999999929132 0.999999929132 angstroms
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.72833 -0.62471 -0.62470 -0.49229 -0.49218 -0.42361 -0.35847
-0.34994
-0.32475 -0.32463 -0.27976 -0.25138 -0.25134 -0.17862 -0.17862
-0.00053
,Min el dens= 9.5725E-10 el/bohr^3 at reduced coord. 0.0000 0.0185 0.9815
, next min= 1.0197E-09 el/bohr^3 at reduced coord. 0.0000 0.0093 0.9630
,Max el dens= 3.4723E-01 el/bohr^3 at reduced coord. 0.5926 0.6019 0.4630
, next max= 3.4696E-01 el/bohr^3 at reduced coord. 0.6204 0.4815 0.4630
Seven components of total energy (hartree) are
kinetic= 2.79587192951772E+01 Hartree= 6.12840240357968E+01
xc=-1.26046679362890E+01 loc psp=-1.46673150141937E+02
nl psp = 7.47174916623217E-01 pspcore= 1.51126647151730E-01
Ewald = 3.14180046195599E+01 resulting in Etotal=-3.77187685639173E+01
hartree
Also Etotal= -1.02637987276862E+03 eV
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.05696768E-06 sigma(3 2)= 3.20615671E-09
sigma(2 2)= 7.30448890E-07 sigma(3 1)= 1.81902124E-09
sigma(3 3)= -2.95152264E-05 sigma(2 1)= -3.23676213E-08
-Cartesian components of stress tensor (GPa) [Pressure= 2.7193E-01
GPa]
- sigma(1 1)= 3.10970565E-02 sigma(3 2)= 9.43283682E-05
- sigma(2 2)= 2.14905440E-02 sigma(3 1)= 5.35174419E-05
- sigma(3 3)= -8.68367769E-01 sigma(2 1)= -9.52288108E-04
================================================================================
== DATASET 2
==================================================================
driver : getwfk/=0, will take wf from output of dataset with index 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 18.8972600 0.0000000 0.0000000 G(1)= 0.0529177 0.0000000
0.0000000
R(2)= 0.0000000 18.8972600 0.0000000 G(2)= 0.0000000 0.0529177
0.0000000
R(3)= 0.0000000 0.0000000 9.4486300 G(3)= 0.0000000 0.0000000
0.1058354
Unit cell volume ucvol= 3.3741666E+03 bohr^3
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 54
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 13
2) idir= 2 ipert= 13
3) idir= 3 ipert= 13
================================================================================
--------------------------------------------------------------------------------
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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -3.3138137613249 -3.314E+00 9.895E-03 0.000E+00
ETOT 2 -3.3199723306258 -6.159E-03 2.581E-05 0.000E+00
ETOT 3 -3.3200184776387 -4.615E-05 7.549E-07 0.000E+00
ETOT 4 -3.3200192439892 -7.664E-07 1.559E-08 0.000E+00
ETOT 5 -3.3200192607948 -1.681E-08 6.355E-10 0.000E+00
ETOT 6 -3.3200192612328 -4.380E-10 4.630E-11 0.000E+00
ETOT 7 -3.3200192612452 -1.236E-11 1.198E-11 0.000E+00
ETOT 8 -3.3200192612455 -2.864E-13 1.027E-11 0.000E+00
ETOT 9 -3.3200192612455 -6.661E-15 2.918E-12 0.000E+00
ETOT 10 -3.3200192612455 -3.730E-14 3.138E-12 0.000E+00
ETOT 11 -3.3200192612455 -1.865E-14 1.177E-12 0.000E+00
ETOT 12 -3.3200192612455 8.882E-16 1.311E-12 0.000E+00
ETOT 13 -3.3200192612455 0.000E+00 4.981E-13 0.000E+00
ETOT 14 -3.3200192612455 0.000E+00 5.440E-13 0.000E+00
ETOT 15 -3.3200192612455 0.000E+00 2.178E-13 0.000E+00
ETOT 16 -3.3200192612455 0.000E+00 2.413E-13 0.000E+00
ETOT 17 -3.3200192612455 0.000E+00 9.666E-14 0.000E+00
ETOT 18 -3.3200192612455 0.000E+00 1.076E-13 0.000E+00
ETOT 19 -3.3200192612455 4.441E-16 4.309E-14 0.000E+00
ETOT 20 -3.3200192612455 -4.441E-16 4.800E-14 0.000E+00
ETOT 21 -3.3200192612455 4.441E-16 1.924E-14 0.000E+00
ETOT 22 -3.3200192612455 -4.441E-16 2.144E-14 0.000E+00
ETOT 23 -3.3200192612455 0.000E+00 8.598E-15 0.000E+00
ETOT 24 -3.3200192612455 0.000E+00 9.576E-15 0.000E+00
ETOT 25 -3.3200192612455 0.000E+00 3.844E-15 0.000E+00
ETOT 26 -3.3200192612455 0.000E+00 4.280E-15 0.000E+00
ETOT 27 -3.3200192612455 0.000E+00 1.719E-15 0.000E+00
ETOT 28 -3.3200192612455 0.000E+00 1.913E-15 0.000E+00
ETOT 29 -3.3200192612455 0.000E+00 7.692E-16 0.000E+00
ETOT 30 -3.3200192612455 0.000E+00 8.555E-16 0.000E+00
ETOT 31 -3.3200192612455 4.441E-16 3.442E-16 0.000E+00
ETOT 32 -3.3200192612455 0.000E+00 3.826E-16 0.000E+00
ETOT 33 -3.3200192612455 1.776E-15 1.541E-16 0.000E+00
ETOT 34 -3.3200192612455 0.000E+00 1.712E-16 0.000E+00
ETOT 35 -3.3200192612455 0.000E+00 6.898E-17 0.000E+00
ETOT 36 -3.3200192612455 -1.776E-15 7.660E-17 0.000E+00
ETOT 37 -3.3200192612455 8.882E-16 3.089E-17 0.000E+00
ETOT 38 -3.3200192612455 -1.332E-15 3.428E-17 0.000E+00
ETOT 39 -3.3200192612455 4.441E-16 1.384E-17 0.000E+00
ETOT 40 -3.3200192612455 -8.882E-16 1.534E-17 0.000E+00
ETOT 41 -3.3200192612455 0.000E+00 6.197E-18 0.000E+00
ETOT 42 -3.3200192612455 4.441E-16 6.869E-18 0.000E+00
ETOT 43 -3.3200192612455 0.000E+00 2.777E-18 0.000E+00
ETOT 44 -3.3200192612455 2.220E-15 3.076E-18 0.000E+00
ETOT 45 -3.3200192612455 -2.220E-15 1.244E-18 0.000E+00
scprqt: WARNING -
nstep= 45 was not enough SCF cycles to converge;
maximum residual= 1.244E-18 exceeds tolwfr= 1.000E-20
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.4016E-20; max= 1.2440E-18
0.0000 0.0000 0.0000 1 1.24405E-18 kpt; spin; max resid(k); each
band:
8.07E-21 3.00E-21 9.87E-21 3.28E-21 4.84E-21 5.18E-21 4.44E-21 7.87E-21
8.05E-21 9.05E-21 9.29E-21 9.35E-21 5.78E-21 4.57E-21 7.59E-21 1.24E-18
loper3 : ek2= 6.6330505999E+00
f-sum rule ratio= 9.9935897052E-01
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.93689598E+00 eigvalue= 1.65424617E+00 local=
-6.35874391E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.62879862E+00 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.64086203E-02 enl0= 3.12123951E-02 enl1=
-1.12399033E-02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.32001926E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3320019261E+01 Ha. Also 2DEtotal= -0.903423170131E+02 eV
( non-var. 2DEtotal : -3.3200192611E+00 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -3.3176817240202 -3.318E+00 9.905E-03 0.000E+00
ETOT 2 -3.3239686761956 -6.287E-03 2.965E-05 0.000E+00
ETOT 3 -3.3240160020441 -4.733E-05 8.311E-07 0.000E+00
ETOT 4 -3.3240167979460 -7.959E-07 1.817E-08 0.000E+00
ETOT 5 -3.3240168155814 -1.764E-08 6.940E-10 0.000E+00
ETOT 6 -3.3240168160447 -4.633E-10 1.609E-11 0.000E+00
ETOT 7 -3.3240168160576 -1.290E-11 1.375E-12 0.000E+00
ETOT 8 -3.3240168160580 -4.050E-13 1.635E-12 0.000E+00
ETOT 9 -3.3240168160581 -5.640E-14 3.322E-13 0.000E+00
ETOT 10 -3.3240168160581 1.465E-14 4.394E-13 0.000E+00
ETOT 11 -3.3240168160580 1.554E-14 1.060E-13 0.000E+00
ETOT 12 -3.3240168160580 -8.882E-16 1.345E-13 0.000E+00
ETOT 13 -3.3240168160580 0.000E+00 3.112E-14 0.000E+00
ETOT 14 -3.3240168160580 0.000E+00 4.157E-14 0.000E+00
ETOT 15 -3.3240168160580 0.000E+00 1.008E-14 0.000E+00
ETOT 16 -3.3240168160580 4.441E-16 1.516E-14 0.000E+00
ETOT 17 -3.3240168160580 -8.882E-16 3.940E-15 0.000E+00
ETOT 18 -3.3240168160580 0.000E+00 5.937E-15 0.000E+00
ETOT 19 -3.3240168160580 8.882E-16 1.584E-15 0.000E+00
ETOT 20 -3.3240168160580 8.882E-16 2.369E-15 0.000E+00
ETOT 21 -3.3240168160580 0.000E+00 6.389E-16 0.000E+00
ETOT 22 -3.3240168160580 8.882E-16 9.506E-16 0.000E+00
ETOT 23 -3.3240168160580 0.000E+00 2.579E-16 0.000E+00
ETOT 24 -3.3240168160580 -1.776E-15 3.822E-16 0.000E+00
ETOT 25 -3.3240168160580 0.000E+00 1.041E-16 0.000E+00
ETOT 26 -3.3240168160580 1.776E-15 1.538E-16 0.000E+00
ETOT 27 -3.3240168160580 0.000E+00 4.205E-17 0.000E+00
ETOT 28 -3.3240168160580 0.000E+00 6.187E-17 0.000E+00
ETOT 29 -3.3240168160580 0.000E+00 1.698E-17 0.000E+00
ETOT 30 -3.3240168160580 0.000E+00 2.489E-17 0.000E+00
ETOT 31 -3.3240168160580 8.882E-16 6.857E-18 0.000E+00
ETOT 32 -3.3240168160580 -8.882E-16 1.001E-17 0.000E+00
ETOT 33 -3.3240168160580 8.882E-16 2.769E-18 0.000E+00
ETOT 34 -3.3240168160580 -1.776E-15 4.027E-18 0.000E+00
ETOT 35 -3.3240168160580 8.882E-16 1.118E-18 0.000E+00
ETOT 36 -3.3240168160580 -8.882E-16 1.619E-18 0.000E+00
ETOT 37 -3.3240168160580 1.776E-15 4.514E-19 0.000E+00
ETOT 38 -3.3240168160580 8.882E-16 6.503E-19 0.000E+00
ETOT 39 -3.3240168160580 -8.882E-16 1.822E-19 0.000E+00
ETOT 40 -3.3240168160580 -8.882E-16 2.611E-19 0.000E+00
ETOT 41 -3.3240168160580 0.000E+00 7.355E-20 0.000E+00
ETOT 42 -3.3240168160580 0.000E+00 1.048E-19 0.000E+00
ETOT 43 -3.3240168160580 8.882E-16 2.969E-20 0.000E+00
ETOT 44 -3.3240168160580 -8.882E-16 4.200E-20 0.000E+00
ETOT 45 -3.3240168160580 2.220E-15 1.198E-20 0.000E+00
scprqt: WARNING -
nstep= 45 was not enough SCF cycles to converge;
maximum residual= 1.198E-20 exceeds tolwfr= 1.000E-20
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.8609E-21; max= 1.1981E-20
0.0000 0.0000 0.0000 1 1.19808E-20 kpt; spin; max resid(k); each
band:
9.11E-21 8.48E-21 2.75E-21 4.54E-21 3.51E-21 5.68E-21 4.18E-21 9.96E-21
5.01E-21 3.14E-21 5.06E-21 2.35E-21 5.92E-21 7.35E-21 4.76E-21 1.20E-20
loper3 : ek2= 6.6330505999E+00
f-sum rule ratio= 1.0007137968E+00
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.94344794E+00 eigvalue= 1.66033056E+00 local=
-6.36877993E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -6.63778525E+00 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.55620844E-02 enl0= 3.34561630E-02 enl1=
-1.02483815E-02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.32401682E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3324016816E+01 Ha. Also 2DEtotal= -0.904510960098E+02 eV
( non-var. 2DEtotal : -3.3240168159E+00 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -13.810272796936 -1.381E+01 8.430E-03 0.000E+00
ETOT 2 -13.824649362491 -1.438E-02 5.427E-05 0.000E+00
ETOT 3 -13.824675400713 -2.604E-05 8.037E-07 0.000E+00
ETOT 4 -13.824675513079 -1.124E-07 1.641E-07 0.000E+00
ETOT 5 -13.824675513715 -6.359E-10 1.995E-07 0.000E+00
ETOT 6 -13.824675513719 -4.309E-12 5.441E-08 0.000E+00
ETOT 7 -13.824675513719 -2.718E-13 6.201E-08 0.000E+00
ETOT 8 -13.824675513719 1.616E-13 1.819E-08 0.000E+00
ETOT 9 -13.824675513719 -3.908E-14 2.422E-08 0.000E+00
ETOT 10 -13.824675513719 1.243E-14 7.213E-09 0.000E+00
ETOT 11 -13.824675513719 0.000E+00 9.812E-09 0.000E+00
ETOT 12 -13.824675513719 5.329E-15 2.916E-09 0.000E+00
ETOT 13 -13.824675513719 1.776E-15 3.977E-09 0.000E+00
ETOT 14 -13.824675513719 -1.776E-15 1.182E-09 0.000E+00
ETOT 15 -13.824675513719 -1.776E-15 1.614E-09 0.000E+00
ETOT 16 -13.824675513719 0.000E+00 4.802E-10 0.000E+00
ETOT 17 -13.824675513719 0.000E+00 6.554E-10 0.000E+00
ETOT 18 -13.824675513719 1.776E-15 1.957E-10 0.000E+00
ETOT 19 -13.824675513719 -1.776E-15 2.666E-10 0.000E+00
ETOT 20 -13.824675513719 1.776E-15 8.005E-11 0.000E+00
ETOT 21 -13.824675513719 0.000E+00 1.087E-10 0.000E+00
ETOT 22 -13.824675513719 -1.776E-15 3.281E-11 0.000E+00
ETOT 23 -13.824675513719 1.776E-15 4.444E-11 0.000E+00
ETOT 24 -13.824675513719 -3.553E-15 1.345E-11 0.000E+00
ETOT 25 -13.824675513719 1.776E-15 1.819E-11 0.000E+00
ETOT 26 -13.824675513719 1.776E-15 5.513E-12 0.000E+00
ETOT 27 -13.824675513719 0.000E+00 7.449E-12 0.000E+00
ETOT 28 -13.824675513719 0.000E+00 2.260E-12 0.000E+00
ETOT 29 -13.824675513719 -3.553E-15 3.052E-12 0.000E+00
ETOT 30 -13.824675513719 0.000E+00 9.264E-13 0.000E+00
ETOT 31 -13.824675513719 1.776E-15 1.251E-12 0.000E+00
ETOT 32 -13.824675513719 0.000E+00 3.798E-13 0.000E+00
ETOT 33 -13.824675513719 -1.776E-15 5.128E-13 0.000E+00
ETOT 34 -13.824675513719 -1.776E-15 1.557E-13 0.000E+00
ETOT 35 -13.824675513719 3.553E-15 2.102E-13 0.000E+00
ETOT 36 -13.824675513719 -1.776E-15 6.385E-14 0.000E+00
ETOT 37 -13.824675513719 0.000E+00 8.621E-14 0.000E+00
ETOT 38 -13.824675513719 1.776E-15 2.618E-14 0.000E+00
ETOT 39 -13.824675513719 -3.553E-15 3.535E-14 0.000E+00
ETOT 40 -13.824675513719 1.776E-15 1.074E-14 0.000E+00
ETOT 41 -13.824675513719 1.776E-15 1.450E-14 0.000E+00
ETOT 42 -13.824675513719 0.000E+00 4.404E-15 0.000E+00
ETOT 43 -13.824675513719 1.776E-15 5.946E-15 0.000E+00
ETOT 44 -13.824675513719 -1.776E-15 1.806E-15 0.000E+00
ETOT 45 -13.824675513719 -1.776E-15 2.439E-15 0.000E+00
scprqt: WARNING -
nstep= 45 was not enough SCF cycles to converge;
maximum residual= 2.439E-15 exceeds tolwfr= 1.000E-20
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.5245E-16; max= 2.4391E-15
0.0000 0.0000 0.0000 1 2.43908E-15 kpt; spin; max resid(k); each
band:
9.50E-21 9.67E-21 5.86E-21 9.89E-21 9.68E-21 9.01E-21 9.70E-21 9.93E-21
9.65E-21 4.08E-21 5.02E-21 6.28E-21 3.86E-21 9.18E-21 6.05E-21 2.44E-15
loper3 : ek2= 2.6532202399E+01
f-sum rule ratio= 1.0488365746E+00
Expectation of eigenvalue derivatives (hartree) for nkpt= 1 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.90185772E+01 eigvalue= 5.92796796E+00 local=
-1.13537594E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.78279443E+01 Hartree= 0.00000000E+00 xc=
0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 6.78328671E-02 enl0= 1.64056875E-01 enl1=
1.78593254E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.38246755E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1382467551E+02 Ha. Also 2DEtotal= -0.376188545784E+03 eV
( non-var. 2DEtotal : -1.3824675514E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 0.8927124412 0.0000000000
1 2 0.0000000000 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000000 0.0000000000
2 2 0.8957899623 0.0000000000
2 3 0.0000000000 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 0.0000000000 0.0000000000
3 3 0.7287173213 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
==================================================================
driver : getwfk/=0, will take wf from output of dataset with index 1.
driver : getddk/=0, will take ddk from output of dataset with index 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 18.8972600 0.0000000 0.0000000 G(1)= 0.0529177 0.0000000
0.0000000
R(2)= 0.0000000 18.8972600 0.0000000 G(2)= 0.0000000 0.0529177
0.0000000
R(3)= 0.0000000 0.0000000 9.4486300 G(3)= 0.0000000 0.0000000
0.1058354
Unit cell volume ucvol= 3.3741666E+03 bohr^3
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 54
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
5.09926482E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
3) idir= 3 ipert= 1
4) idir= 1 ipert= 2
5) idir= 2 ipert= 2
6) idir= 3 ipert= 2
7) idir= 1 ipert= 3
8) idir= 2 ipert= 3
9) idir= 3 ipert= 3
10) idir= 1 ipert= 4
11) idir= 2 ipert= 4
12) idir= 3 ipert= 4
13) idir= 1 ipert= 5
14) idir= 2 ipert= 5
15) idir= 3 ipert= 5
16) idir= 1 ipert= 6
17) idir= 2 ipert= 6
18) idir= 3 ipert= 6
19) idir= 1 ipert= 7
20) idir= 2 ipert= 7
21) idir= 3 ipert= 7
22) idir= 1 ipert= 8
23) idir= 2 ipert= 8
24) idir= 3 ipert= 8
25) idir= 1 ipert= 9
26) idir= 2 ipert= 9
27) idir= 3 ipert= 9
28) idir= 1 ipert= 10
29) idir= 2 ipert= 10
30) idir= 3 ipert= 10
31) idir= 1 ipert= 11
32) idir= 2 ipert= 11
33) idir= 3 ipert= 11
34) idir= 1 ipert= 12
35) idir= 2 ipert= 12
36) idir= 3 ipert= 12
37) idir= 1 ipert= 14
38) idir= 2 ipert= 14
39) idir= 3 ipert= 14
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 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.
5.09926482E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1393.2358468045 -3.083E+03 4.061E+00 9.844E+06
ETOT 2 343.42053278227 -1.050E+03 2.192E+00 6.581E+05
ETOT 3 300.31030449563 -4.311E+01 6.528E-02 2.421E+05
ETOT 4 255.01404945716 -4.530E+01 8.879E-02 5.319E+04
ETOT 5 250.54062859170 -4.473E+00 4.131E-02 2.135E+04
ETOT 6 249.07683885042 -1.464E+00 6.333E-03 2.630E+03
ETOT 7 249.04248897387 -3.435E-02 1.809E-04 9.495E+02
ETOT 8 249.03850285925 -3.986E-03 9.544E-06 1.169E+03
ETOT 9 249.03179750881 -6.705E-03 1.544E-05 3.309E+02
ETOT 10 249.02920472147 -2.593E-03 5.661E-06 1.987E+01
ETOT 11 249.02895304153 -2.517E-04 1.068E-06 7.711E-01
ETOT 12 249.02894196134 -1.108E-05 1.030E-07 7.264E-01
ETOT 13 249.02893527095 -6.690E-06 4.782E-08 2.174E-01
ETOT 14 249.02893490110 -3.698E-07 2.871E-08 3.310E-01
ETOT 15 249.02893422926 -6.718E-07 2.115E-08 9.470E-02
ETOT 16 249.02893412440 -1.049E-07 2.090E-08 1.713E-02
ETOT 17 249.02893411205 -1.235E-08 8.079E-09 5.421E-03
ETOT 18 249.02893411052 -1.534E-09 9.571E-09 1.100E-03
ETOT 19 249.02893410992 -6.021E-10 3.659E-09 3.107E-04
ETOT 20 249.02893410971 -2.028E-10 4.234E-09 1.987E-05
ETOT 21 249.02893411005 3.365E-10 1.599E-09 2.945E-07
ETOT 22 249.02893410988 -1.692E-10 1.868E-09 3.781E-07
ETOT 23 249.02893410972 -1.592E-10 7.114E-10 1.007E-07
ETOT 24 249.02893410987 1.464E-10 8.269E-10 1.263E-07
ETOT 25 249.02893410982 -5.184E-11 3.172E-10 3.491E-08
ETOT 26 249.02893410982 3.638E-12 3.666E-10 2.242E-08
ETOT 27 249.02893410978 -3.729E-11 1.419E-10 6.245E-09
ETOT 28 249.02893410979 3.638E-12 1.627E-10 1.712E-09
ETOT 29 249.02893410982 3.092E-11 6.342E-11 2.982E-10
ETOT 30 249.02893410991 9.459E-11 7.220E-11 1.961E-10
ETOT 31 249.02893410986 -4.638E-11 2.834E-11 5.839E-11
ETOT 32 249.02893410990 3.365E-11 3.205E-11 9.401E-12
ETOT 33 249.02893410987 -2.910E-11 1.267E-11 1.339E-12
ETOT 34 249.02893410981 -5.548E-11 1.424E-11 4.112E-13
ETOT 35 249.02893410986 4.820E-11 5.662E-12 1.072E-13
ETOT 36 249.02893410985 -1.091E-11 6.325E-12 3.777E-14
ETOT 37 249.02893410980 -5.093E-11 2.532E-12 9.847E-15
At SCF step 37 vres2 = 9.85E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.5822E-13; max= 2.5315E-12
0.0000 0.0000 0.0000 1 2.53153E-12 kpt; spin; max resid(k); each
band:
2.72E-24 8.83E-25 1.31E-24 2.26E-25 5.85E-25 1.53E-24 1.60E-24 4.55E-25
9.35E-25 1.43E-24 1.19E-24 1.84E-24 5.50E-25 2.47E-23 2.27E-23 2.53E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.28382505E+03 eigvalue= 4.52462111E+02 local=
-2.95494146E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.15575921E+03 Hartree= 7.45643381E+02 xc=
-1.94649283E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.44598588E+00 enl0= 8.93607112E+02 enl1=
-5.29902659E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.22739290E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.19924675E+03 fr.nonlo= 2.89182998E+03 Ewald=
3.85345100E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2490289341E+03 Ha. Also 2DEtotal= 0.677642180376E+04 eV
(2DErelax= -4.2273928975E+03 Ha. 2DEnonrelax= 4.4764218316E+03 Ha)
( non-var. 2DEtotal : 2.4902893411E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2695.8649624012 -1.899E+03 2.227E+01 2.015E+07
ETOT 2 1025.8034254851 -1.670E+03 9.703E+00 7.928E+06
ETOT 3 353.62408044347 -6.722E+02 1.946E+00 7.019E+05
ETOT 4 250.44413455799 -1.032E+02 4.451E-01 2.086E+05
ETOT 5 230.60813055754 -1.984E+01 7.262E-02 2.144E+04
ETOT 6 228.98248317255 -1.626E+00 3.224E-03 4.251E+03
ETOT 7 228.97916708367 -3.316E-03 5.808E-05 5.251E+03
ETOT 8 228.89435152855 -8.482E-02 2.532E-04 1.505E+03
ETOT 9 228.86912053763 -2.523E-02 4.759E-05 8.025E+02
ETOT 10 228.86071174909 -8.409E-03 1.854E-05 2.669E+02
ETOT 11 228.85865736910 -2.054E-03 5.366E-06 8.874E+01
ETOT 12 228.85755943005 -1.098E-03 1.800E-06 3.135E+01
ETOT 13 228.85728296155 -2.765E-04 8.526E-07 1.187E+00
ETOT 14 228.85727024681 -1.271E-05 2.625E-07 2.607E-01
ETOT 15 228.85726815468 -2.092E-06 2.622E-07 1.025E-01
ETOT 16 228.85726723996 -9.147E-07 1.037E-07 3.203E-02
ETOT 17 228.85726694271 -2.973E-07 1.013E-07 8.437E-03
ETOT 18 228.85726692811 -1.460E-08 4.748E-08 2.088E-03
ETOT 19 228.85726692491 -3.205E-09 4.512E-08 1.246E-03
ETOT 20 228.85726692409 -8.213E-10 2.117E-08 4.116E-04
ETOT 21 228.85726692372 -3.702E-10 2.031E-08 1.296E-04
ETOT 22 228.85726692365 -6.821E-11 9.281E-09 1.831E-05
ETOT 23 228.85726692359 -5.912E-11 9.179E-09 6.950E-06
ETOT 24 228.85726692356 -2.547E-11 4.120E-09 2.416E-06
ETOT 25 228.85726692357 3.638E-12 4.149E-09 3.449E-07
ETOT 26 228.85726692346 -1.110E-10 1.842E-09 4.310E-08
ETOT 27 228.85726692350 4.366E-11 1.880E-09 3.062E-08
ETOT 28 228.85726692344 -5.730E-11 8.303E-10 1.077E-08
ETOT 29 228.85726692355 1.082E-10 8.535E-10 1.989E-09
ETOT 30 228.85726692348 -6.548E-11 3.764E-10 5.392E-10
ETOT 31 228.85726692353 4.093E-11 3.884E-10 3.845E-10
ETOT 32 228.85726692353 5.457E-12 1.713E-10 1.352E-10
ETOT 33 228.85726692351 -2.092E-11 1.771E-10 4.467E-11
ETOT 34 228.85726692348 -3.274E-11 7.818E-11 1.636E-11
ETOT 35 228.85726692350 2.547E-11 8.082E-11 2.275E-12
ETOT 36 228.85726692348 -2.547E-11 3.574E-11 6.114E-13
ETOT 37 228.85726692350 2.092E-11 3.692E-11 2.568E-13
ETOT 38 228.85726692349 -4.547E-12 1.635E-11 1.517E-13
ETOT 39 228.85726692351 2.001E-11 1.688E-11 2.208E-14
ETOT 40 228.85726692352 8.185E-12 7.489E-12 1.365E-14
ETOT 41 228.85726692353 4.547E-12 7.725E-12 1.572E-14
ETOT 42 228.85726692351 -1.637E-11 3.432E-12 2.348E-14
ETOT 43 228.85726692351 -1.819E-12 3.537E-12 1.335E-13
ETOT 44 228.85726692350 -1.182E-11 1.573E-12 5.779E-15
At SCF step 44 vres2 = 5.78E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 9.8317E-14; max= 1.5731E-12
0.0000 0.0000 0.0000 1 1.57307E-12 kpt; spin; max resid(k); each
band:
2.89E-27 6.35E-28 2.69E-27 8.03E-28 1.45E-27 5.30E-28 4.58E-28 7.30E-28
5.84E-28 8.83E-28 7.32E-28 8.17E-28 1.36E-27 2.03E-26 3.13E-26 1.57E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.61402591E+03 eigvalue= 4.97042326E+02 local=
-3.30254332E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.20010849E+03 Hartree= 8.03407929E+02 xc=
-2.03841898E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.70452948E-01 enl0= 9.56908682E+02 enl1=
-5.53143168E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.36577008E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.47684455E+02 fr.nonlo= 3.01463443E+03 Ewald=
6.32308466E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2288572669E+03 Ha. Also 2DEtotal= 0.622752283413E+04 eV
(2DErelax= -4.3657700839E+03 Ha. 2DEnonrelax= 4.5946273508E+03 Ha)
( non-var. 2DEtotal : 2.2885726692E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 150.13080561673 -8.071E+02 1.212E+00 8.287E+05
ETOT 2 21.719568359043 -1.284E+02 1.413E-01 9.395E+04
ETOT 3 12.938210631396 -8.781E+00 1.448E-02 3.038E+04
ETOT 4 11.820398340043 -1.118E+00 6.212E-03 6.797E+03
ETOT 5 11.701535863405 -1.189E-01 6.730E-03 1.039E+03
ETOT 6 11.696118542467 -5.417E-03 1.711E-03 7.906E+01
ETOT 7 11.695911602375 -2.069E-04 1.391E-03 2.959E+01
ETOT 8 11.695787214976 -1.244E-04 3.687E-04 7.904E+00
ETOT 9 11.695773726446 -1.349E-05 2.385E-04 4.903E+00
ETOT 10 11.695762627244 -1.110E-05 1.144E-04 1.263E+00
ETOT 11 11.695754189175 -8.438E-06 9.212E-05 1.913E+00
ETOT 12 11.695752758422 -1.431E-06 5.295E-05 5.272E-01
ETOT 13 11.695752569553 -1.889E-07 4.140E-05 1.252E-01
ETOT 14 11.695752551035 -1.852E-08 2.346E-05 2.226E-02
ETOT 15 11.695752548269 -2.766E-09 1.887E-05 1.176E-03
ETOT 16 11.695752547347 -9.227E-10 1.042E-05 3.329E-04
ETOT 17 11.695752547286 -6.060E-11 8.674E-06 5.590E-05
ETOT 18 11.695752547158 -1.278E-10 4.695E-06 1.506E-05
ETOT 19 11.695752547119 -3.934E-11 4.001E-06 1.397E-05
ETOT 20 11.695752547092 -2.683E-11 2.140E-06 3.531E-06
ETOT 21 11.695752547077 -1.523E-11 1.844E-06 1.160E-06
ETOT 22 11.695752547121 4.422E-11 9.803E-07 3.170E-07
ETOT 23 11.695752547146 2.478E-11 8.490E-07 2.663E-07
ETOT 24 11.695752547120 -2.603E-11 4.495E-07 7.013E-08
ETOT 25 11.695752547132 1.251E-11 3.905E-07 2.930E-08
ETOT 26 11.695752547131 -1.478E-12 2.062E-07 7.862E-09
ETOT 27 11.695752547130 -5.684E-13 1.796E-07 1.253E-09
ETOT 28 11.695752547140 9.322E-12 9.462E-08 1.770E-10
ETOT 29 11.695752547153 1.342E-11 8.255E-08 4.212E-11
ETOT 30 11.695752547143 -1.012E-11 4.343E-08 1.311E-11
ETOT 31 11.695752547138 -4.661E-12 3.795E-08 1.205E-12
ETOT 32 11.695752547158 2.035E-11 1.993E-08 7.781E-14
ETOT 33 11.695752547155 -3.183E-12 1.744E-08 6.504E-14
ETOT 34 11.695752547151 -3.979E-12 9.153E-09 1.708E-14
ETOT 35 11.695752547151 -6.821E-13 8.018E-09 1.367E-14
ETOT 36 11.695752547157 6.366E-12 4.203E-09 8.678E-14
ETOT 37 11.695752547151 -5.571E-12 3.686E-09 1.658E-14
ETOT 38 11.695752547151 -5.684E-13 1.930E-09 2.156E-15
At SCF step 38 vres2 = 2.16E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.2065E-10; max= 1.9304E-09
0.0000 0.0000 0.0000 1 1.93038E-09 kpt; spin; max resid(k); each
band:
1.58E-27 4.51E-28 1.02E-27 5.68E-28 2.54E-28 3.19E-28 1.55E-28 2.71E-28
1.98E-28 3.95E-28 2.44E-27 3.22E-28 5.33E-28 6.74E-27 1.86E-26 1.93E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21915113E+03 eigvalue= 9.58888404E+01 local=
-6.31918105E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.62655538E+02 Hartree= 1.60498431E+02 xc=
-5.07529530E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.40141379E-01 enl0= 1.52512000E+02 enl1=
-1.12838343E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.45519485E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.99223778E+02 fr.nonlo= 5.77825697E+02 Ewald=
-2.19834237E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1169575255E+02 Ha. Also 2DEtotal= 0.318257606712E+03 eV
(2DErelax= -9.4551948524E+02 Ha. 2DEnonrelax= 9.5721523779E+02 Ha)
( non-var. 2DEtotal : 1.1695752547E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2347.7004950877 -2.219E+03 1.876E+01 1.719E+07
ETOT 2 989.21060763868 -1.358E+03 9.130E+00 6.671E+06
ETOT 3 359.51802957572 -6.297E+02 1.899E+00 8.297E+05
ETOT 4 261.28968710351 -9.823E+01 4.856E-01 2.590E+05
ETOT 5 236.28359590221 -2.501E+01 8.711E-02 1.482E+04
ETOT 6 234.50073081903 -1.783E+00 3.432E-03 3.752E+03
ETOT 7 234.47932766229 -2.140E-02 9.258E-05 4.238E+03
ETOT 8 234.39976880510 -7.956E-02 2.997E-04 1.325E+03
ETOT 9 234.37692669844 -2.284E-02 4.393E-05 1.035E+03
ETOT 10 234.36474592635 -1.218E-02 3.125E-05 3.482E+02
ETOT 11 234.36176389639 -2.982E-03 6.930E-06 1.573E+02
ETOT 12 234.36064073331 -1.123E-03 1.167E-06 4.810E+01
ETOT 13 234.36033785093 -3.029E-04 3.378E-07 2.681E+00
ETOT 14 234.36031847986 -1.937E-05 1.911E-07 5.054E-01
ETOT 15 234.36031724744 -1.232E-06 9.679E-08 3.426E-01
ETOT 16 234.36031532150 -1.926E-06 8.699E-08 1.117E-01
ETOT 17 234.36031487089 -4.506E-07 5.362E-08 4.433E-02
ETOT 18 234.36031482050 -5.038E-08 3.341E-08 1.351E-02
ETOT 19 234.36031481158 -8.919E-09 2.202E-08 3.846E-03
ETOT 20 234.36031480926 -2.326E-09 1.545E-08 7.265E-04
ETOT 21 234.36031480939 1.355E-10 9.718E-09 5.766E-04
ETOT 22 234.36031480927 -1.191E-10 7.098E-09 1.910E-04
ETOT 23 234.36031480922 -5.002E-11 4.465E-09 2.318E-05
ETOT 24 234.36031480920 -2.183E-11 3.308E-09 2.882E-06
ETOT 25 234.36031480920 -6.366E-12 2.051E-09 7.010E-07
ETOT 26 234.36031480941 2.174E-10 1.538E-09 2.380E-07
ETOT 27 234.36031480926 -1.528E-10 9.483E-10 3.172E-08
ETOT 28 234.36031480921 -4.638E-11 7.175E-10 1.044E-08
ETOT 29 234.36031480918 -3.092E-11 4.406E-10 1.596E-09
ETOT 30 234.36031480926 7.367E-11 3.353E-10 1.944E-10
ETOT 31 234.36031480931 5.002E-11 2.056E-10 1.448E-10
ETOT 32 234.36031480926 -4.638E-11 1.571E-10 4.666E-11
ETOT 33 234.36031480924 -1.637E-11 9.627E-11 2.754E-11
ETOT 34 234.36031480930 6.003E-11 7.372E-11 9.020E-12
ETOT 35 234.36031480932 2.001E-11 4.518E-11 2.496E-12
ETOT 36 234.36031480926 -6.730E-11 3.464E-11 1.097E-12
ETOT 37 234.36031480922 -4.002E-11 2.124E-11 2.653E-13
ETOT 38 234.36031480927 5.275E-11 1.630E-11 3.244E-14
ETOT 39 234.36031480926 -7.276E-12 9.999E-12 2.460E-14
ETOT 40 234.36031480927 1.091E-11 7.672E-12 6.626E-14
ETOT 41 234.36031480928 5.457E-12 4.712E-12 1.768E-14
ETOT 42 234.36031480927 -1.091E-11 3.614E-12 6.266E-14
ETOT 43 234.36031480928 1.455E-11 2.222E-12 1.576E-13
ETOT 44 234.36031480927 -1.455E-11 1.703E-12 4.580E-14
ETOT 45 234.36031480927 1.819E-12 1.048E-12 2.033E-13
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
scprqt: WARNING -
nstep= 45 was not enough SCF cycles to converge;
potential residual= 2.033E-13 exceeds tolvrs= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 6.5530E-14; max= 1.0485E-12
0.0000 0.0000 0.0000 1 1.04848E-12 kpt; spin; max resid(k); each
band:
7.69E-28 2.43E-28 1.47E-28 6.55E-29 5.13E-29 6.93E-29 2.88E-29 4.24E-29
8.87E-29 6.44E-29 1.36E-28 6.11E-29 4.47E-29 1.94E-27 2.57E-27 1.05E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.53217784E+03 eigvalue= 4.85910061E+02 local=
-3.21590475E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.19010689E+03 Hartree= 7.89269559E+02 xc=
-2.01477287E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.00220014E+00 enl0= 9.41037863E+02 enl1=
-5.47392407E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.33201548E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.01105349E+03 fr.nonlo= 2.98460530E+03 Ewald=
5.70717000E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2343603148E+03 Ha. Also 2DEtotal= 0.637726838002E+04 eV
(2DErelax= -4.3320154805E+03 Ha. 2DEnonrelax= 4.5663757953E+03 Ha)
( non-var. 2DEtotal : 2.3436031481E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1716.5962609348 -2.791E+03 8.077E+00 1.294E+07
ETOT 2 432.63402101346 -1.284E+03 3.687E+00 1.471E+06
ETOT 3 345.33656243255 -8.730E+01 2.114E-01 6.860E+05
ETOT 4 265.13566890389 -8.020E+01 2.928E-01 2.110E+05
ETOT 5 245.32662775496 -1.981E+01 8.309E-02 1.850E+04
ETOT 6 243.60404380881 -1.723E+00 4.066E-03 4.138E+03
ETOT 7 243.55049602265 -5.355E-02 2.211E-04 1.319E+03
ETOT 8 243.55072427351 2.283E-04 2.382E-06 1.506E+03
ETOT 9 243.53814207254 -1.258E-02 2.894E-05 5.716E+02
ETOT 10 243.53444799906 -3.694E-03 5.644E-06 2.079E+02
ETOT 11 243.53298497199 -1.463E-03 4.312E-06 6.682E+01
ETOT 12 243.53270907934 -2.759E-04 8.703E-07 3.172E+01
ETOT 13 243.53251373594 -1.953E-04 6.286E-07 1.030E+01
ETOT 14 243.53246496063 -4.878E-05 1.129E-06 3.782E-01
ETOT 15 243.53246339851 -1.562E-06 1.530E-07 7.350E-02
ETOT 16 243.53246326162 -1.369E-07 2.334E-07 4.394E-02
ETOT 17 243.53246313710 -1.245E-07 5.085E-08 1.501E-02
ETOT 18 243.53246310267 -3.443E-08 8.343E-08 1.453E-02
ETOT 19 243.53246309455 -8.115E-09 1.953E-08 5.009E-03
ETOT 20 243.53246309213 -2.425E-09 3.284E-08 1.405E-03
ETOT 21 243.53246309162 -5.102E-10 7.573E-09 2.363E-04
ETOT 22 243.53246309156 -6.003E-11 1.267E-08 2.464E-04
ETOT 23 243.53246309165 8.913E-11 2.967E-09 8.786E-05
ETOT 24 243.53246309144 -2.055E-10 4.929E-09 1.895E-05
ETOT 25 243.53246309150 6.276E-11 1.170E-09 6.694E-06
ETOT 26 243.53246309155 4.366E-11 1.914E-09 4.571E-07
ETOT 27 243.53246309153 -1.455E-11 4.627E-10 5.127E-08
ETOT 28 243.53246309153 -7.276E-12 7.432E-10 1.458E-08
ETOT 29 243.53246309163 1.073E-10 1.831E-10 5.091E-09
ETOT 30 243.53246309159 -3.820E-11 2.896E-10 2.481E-09
ETOT 31 243.53246309152 -7.185E-11 7.265E-11 8.290E-10
ETOT 32 243.53246309154 1.273E-11 1.132E-10 1.934E-10
ETOT 33 243.53246309167 1.346E-10 2.891E-11 3.003E-11
ETOT 34 243.53246309157 -1.019E-10 4.448E-11 2.008E-11
ETOT 35 243.53246309161 4.638E-11 1.153E-11 6.942E-12
ETOT 36 243.53246309163 1.728E-11 1.754E-11 5.861E-13
ETOT 37 243.53246309161 -2.183E-11 4.613E-12 1.703E-13
ETOT 38 243.53246309162 5.457E-12 6.938E-12 1.717E-13
ETOT 39 243.53246309162 6.366E-12 1.849E-12 1.179E-13
ETOT 40 243.53246309162 1.819E-12 2.754E-12 5.493E-14
ETOT 41 243.53246309161 -1.455E-11 7.424E-13 1.100E-13
ETOT 42 243.53246309163 2.092E-11 1.096E-12 1.970E-14
ETOT 43 243.53246309163 -9.095E-13 2.986E-13 6.921E-15
At SCF step 43 vres2 = 6.92E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.8660E-14; max= 2.9856E-13
0.0000 0.0000 0.0000 1 2.98559E-13 kpt; spin; max resid(k); each
band:
1.66E-27 4.50E-28 9.22E-28 4.83E-28 5.20E-28 3.44E-28 4.39E-28 2.19E-28
3.22E-28 2.72E-28 1.84E-27 2.99E-28 2.88E-28 4.31E-27 1.40E-27 2.99E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.37058236E+03 eigvalue= 4.63951901E+02 local=
-3.04464587E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.16668546E+03 Hartree= 7.60324019E+02 xc=
-1.97858854E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.35353032E+00 enl0= 9.10807884E+02 enl1=
-5.36234449E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.26451497E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.13628309E+03 fr.nonlo= 2.92428855E+03 Ewald=
4.47475804E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2435324631E+03 Ha. Also 2DEtotal= 0.662685522353E+04 eV
(2DErelax= -4.2645149742E+03 Ha. 2DEnonrelax= 4.5080474373E+03 Ha)
( non-var. 2DEtotal : 2.4353246309E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 149.77517345630 -8.076E+02 1.179E+00 8.166E+05
ETOT 2 22.346225790906 -1.274E+02 1.191E-01 9.874E+04
ETOT 3 12.883607273129 -9.463E+00 1.501E-02 2.755E+04
ETOT 4 11.786805227302 -1.097E+00 6.279E-03 4.667E+03
ETOT 5 11.663664911276 -1.231E-01 7.465E-03 6.362E+02
ETOT 6 11.658126147298 -5.539E-03 1.593E-03 2.061E+02
ETOT 7 11.657970221087 -1.559E-04 1.471E-03 2.108E+02
ETOT 8 11.657806168372 -1.641E-04 4.189E-04 6.260E+01
ETOT 9 11.657777868394 -2.830E-05 3.150E-04 1.813E+01
ETOT 10 11.657766681268 -1.119E-05 1.062E-04 4.467E+00
ETOT 11 11.657764076658 -2.605E-06 9.799E-05 5.597E+00
ETOT 12 11.657763050906 -1.026E-06 4.112E-05 1.468E+00
ETOT 13 11.657762567864 -4.830E-07 3.891E-05 4.372E-01
ETOT 14 11.657762553060 -1.480E-08 1.843E-05 1.168E-01
ETOT 15 11.657762551872 -1.188E-09 1.738E-05 3.543E-02
ETOT 16 11.657762550995 -8.772E-10 8.268E-06 8.847E-03
ETOT 17 11.657762550048 -9.470E-10 7.844E-06 8.493E-04
ETOT 18 11.657762549989 -5.889E-11 3.723E-06 8.032E-05
ETOT 19 11.657762549986 -2.842E-12 3.555E-06 2.159E-05
ETOT 20 11.657762549974 -1.228E-11 1.682E-06 2.878E-05
ETOT 21 11.657762549999 2.512E-11 1.616E-06 7.508E-06
ETOT 22 11.657762549976 -2.342E-11 7.623E-07 1.916E-06
ETOT 23 11.657762549999 2.285E-11 7.363E-07 4.879E-07
ETOT 24 11.657762549995 -3.524E-12 3.460E-07 1.074E-08
ETOT 25 11.657762549978 -1.751E-11 3.358E-07 8.347E-11
ETOT 26 11.657762549976 -1.592E-12 1.573E-07 1.114E-10
ETOT 27 11.657762549984 8.185E-12 1.533E-07 1.443E-10
ETOT 28 11.657762549963 -2.103E-11 7.157E-08 3.746E-11
ETOT 29 11.657762549967 3.524E-12 7.000E-08 4.398E-11
ETOT 30 11.657762549994 2.728E-11 3.259E-08 1.342E-11
ETOT 31 11.657762549987 -6.821E-12 3.197E-08 4.802E-12
ETOT 32 11.657762549986 -9.095E-13 1.485E-08 1.140E-12
ETOT 33 11.657762549985 -9.095E-13 1.460E-08 2.091E-13
ETOT 34 11.657762549980 -5.684E-12 6.765E-09 1.488E-14
ETOT 35 11.657762549978 -1.933E-12 6.671E-09 6.832E-14
ETOT 36 11.657762549987 8.981E-12 3.084E-09 1.044E-14
ETOT 37 11.657762549988 1.364E-12 3.048E-09 1.194E-14
ETOT 38 11.657762549988 2.274E-13 1.406E-09 5.614E-15
At SCF step 38 vres2 = 5.61E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.7876E-11; max= 1.4060E-09
0.0000 0.0000 0.0000 1 1.40602E-09 kpt; spin; max resid(k); each
band:
5.95E-26 2.15E-26 3.34E-26 2.07E-26 3.35E-26 2.62E-26 1.57E-26 1.61E-26
3.18E-26 2.35E-26 5.93E-26 3.22E-26 2.87E-26 1.01E-24 7.52E-25 1.41E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21937891E+03 eigvalue= 9.59302442E+01 local=
-6.32094515E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.62767836E+02 Hartree= 1.60538468E+02 xc=
-5.07719820E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.38212579E-01 enl0= 1.52564565E+02 enl1=
-1.12859996E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.45683900E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.99430658E+02 fr.nonlo= 5.77880051E+02 Ewald=
-2.19969047E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1165776255E+02 Ha. Also 2DEtotal= 0.317223846334E+03 eV
(2DErelax= -9.4568389986E+02 Ha. 2DEnonrelax= 9.5734166241E+02 Ha)
( non-var. 2DEtotal : 1.1657762550E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2356.2043722190 -2.210E+03 1.216E+01 1.773E+07
ETOT 2 1034.5074489467 -1.322E+03 8.535E+00 7.089E+06
ETOT 3 360.11364704530 -6.744E+02 1.767E+00 8.223E+05
ETOT 4 262.62683696975 -9.749E+01 3.933E-01 2.660E+05
ETOT 5 236.20998331539 -2.642E+01 8.862E-02 2.313E+04
ETOT 6 234.35062374092 -1.859E+00 3.625E-03 7.789E+03
ETOT 7 234.32554929454 -2.507E-02 8.130E-05 1.027E+04
ETOT 8 234.24331581115 -8.223E-02 2.922E-04 3.221E+03
ETOT 9 234.21999374518 -2.332E-02 4.750E-05 2.709E+03
ETOT 10 234.20724405301 -1.275E-02 3.410E-05 9.292E+02
ETOT 11 234.20394354305 -3.301E-03 7.692E-06 4.194E+02
ETOT 12 234.20276402317 -1.180E-03 1.275E-06 1.244E+02
ETOT 13 234.20244194139 -3.221E-04 3.452E-07 5.716E+00
ETOT 14 234.20242129324 -2.065E-05 1.899E-07 7.158E-01
ETOT 15 234.20242016119 -1.132E-06 9.079E-08 4.379E-01
ETOT 16 234.20241810323 -2.058E-06 7.693E-08 1.333E-01
ETOT 17 234.20241761873 -4.845E-07 5.542E-08 3.660E-02
ETOT 18 234.20241756315 -5.558E-08 2.876E-08 1.099E-02
ETOT 19 234.20241755483 -8.326E-09 2.252E-08 2.859E-03
ETOT 20 234.20241755249 -2.335E-09 1.310E-08 5.372E-04
ETOT 21 234.20241755257 7.822E-11 9.833E-09 3.649E-04
ETOT 22 234.20241755244 -1.346E-10 6.087E-09 1.178E-04
ETOT 23 234.20241755243 -4.547E-12 4.481E-09 1.156E-05
ETOT 24 234.20241755250 6.639E-11 2.851E-09 9.685E-07
ETOT 25 234.20241755233 -1.655E-10 2.041E-09 1.859E-07
ETOT 26 234.20241755247 1.392E-10 1.334E-09 6.376E-08
ETOT 27 234.20241755245 -2.638E-11 9.373E-10 7.654E-09
ETOT 28 234.20241755242 -3.001E-11 6.254E-10 2.757E-09
ETOT 29 234.20241755250 8.549E-11 4.341E-10 1.623E-09
ETOT 30 234.20241755245 -5.002E-11 2.935E-10 5.009E-10
ETOT 31 234.20241755250 5.093E-11 2.023E-10 1.237E-10
ETOT 32 234.20241755240 -1.019E-10 1.379E-10 1.447E-11
ETOT 33 234.20241755238 -1.637E-11 9.463E-11 6.346E-12
ETOT 34 234.20241755237 -1.728E-11 6.484E-11 1.703E-12
ETOT 35 234.20241755241 4.184E-11 4.441E-11 1.465E-12
ETOT 36 234.20241755239 -2.092E-11 3.051E-11 3.450E-13
ETOT 37 234.20241755239 3.638E-12 2.089E-11 5.759E-14
ETOT 38 234.20241755241 1.637E-11 1.436E-11 4.927E-14
ETOT 39 234.20241755241 9.095E-13 9.841E-12 9.197E-14
ETOT 40 234.20241755239 -1.728E-11 6.765E-12 1.777E-14
ETOT 41 234.20241755239 -3.638E-12 4.641E-12 9.246E-14
ETOT 42 234.20241755238 -2.728E-12 3.187E-12 2.406E-14
ETOT 43 234.20241755238 -8.185E-12 2.191E-12 6.921E-15
At SCF step 43 vres2 = 6.92E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3694E-13; max= 2.1910E-12
0.0000 0.0000 0.0000 1 2.19104E-12 kpt; spin; max resid(k); each
band:
1.47E-27 6.24E-28 4.29E-28 2.48E-28 1.63E-28 2.54E-28 1.78E-28 1.73E-28
3.00E-28 2.24E-28 1.36E-27 2.28E-28 2.20E-28 5.11E-27 5.52E-27 2.19E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.53285884E+03 eigvalue= 4.85999936E+02 local=
-3.21635776E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18999098E+03 Hartree= 7.89206183E+02 xc=
-2.01635554E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.00117967E+00 enl0= 9.41248949E+02 enl1=
-5.47465256E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.33232177E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.01107271E+03 fr.nonlo= 2.98467039E+03 Ewald=
5.70781089E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2342024176E+03 Ha. Also 2DEtotal= 0.637297177722E+04 eV
(2DErelax= -4.3323217706E+03 Ha. 2DEnonrelax= 4.5665241881E+03 Ha)
( non-var. 2DEtotal : 2.3420241755E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1719.6312415841 -2.789E+03 7.213E+00 1.303E+07
ETOT 2 443.10647039757 -1.277E+03 4.234E+00 1.651E+06
ETOT 3 345.40752025160 -9.770E+01 2.991E-01 7.195E+05
ETOT 4 265.59997542718 -7.981E+01 2.699E-01 2.193E+05
ETOT 5 245.38273668237 -2.022E+01 7.592E-02 2.146E+04
ETOT 6 243.59715531228 -1.786E+00 4.801E-03 6.322E+03
ETOT 7 243.54304449754 -5.411E-02 2.112E-04 2.559E+03
ETOT 8 243.54331724598 2.727E-04 2.662E-06 3.043E+03
ETOT 9 243.53116953256 -1.215E-02 2.606E-05 1.135E+03
ETOT 10 243.52767713517 -3.492E-03 5.795E-06 4.786E+02
ETOT 11 243.52626830405 -1.409E-03 4.662E-06 1.585E+02
ETOT 12 243.52597962185 -2.887E-04 1.186E-06 8.672E+01
ETOT 13 243.52578251209 -1.971E-04 8.643E-07 2.874E+01
ETOT 14 243.52573293641 -4.958E-05 1.757E-06 1.187E+00
ETOT 15 243.52573102203 -1.914E-06 2.084E-07 1.928E-01
ETOT 16 243.52573083809 -1.839E-07 4.036E-07 8.532E-02
ETOT 17 243.52573070928 -1.288E-07 7.381E-08 2.837E-02
ETOT 18 243.52573067337 -3.591E-08 1.426E-07 6.771E-03
ETOT 19 243.52573067154 -1.831E-09 2.812E-08 2.102E-03
ETOT 20 243.52573067133 -2.083E-10 5.407E-08 1.104E-03
ETOT 21 243.52573067117 -1.592E-10 1.085E-08 3.728E-04
ETOT 22 243.52573067101 -1.601E-10 2.041E-08 1.195E-04
ETOT 23 243.52573067104 2.910E-11 4.181E-09 1.400E-05
ETOT 24 243.52573067112 7.913E-11 7.722E-09 5.299E-06
ETOT 25 243.52573067105 -6.457E-11 1.620E-09 1.842E-06
ETOT 26 243.52573067117 1.182E-10 2.934E-09 8.460E-07
ETOT 27 243.52573067107 -1.037E-10 6.279E-10 2.936E-07
ETOT 28 243.52573067090 -1.664E-10 1.117E-09 6.745E-08
ETOT 29 243.52573067100 9.550E-11 2.441E-10 2.366E-08
ETOT 30 243.52573067103 3.638E-11 4.266E-10 3.435E-09
ETOT 31 243.52573067093 -1.019E-10 9.517E-11 5.205E-10
ETOT 32 243.52573067099 5.639E-11 1.636E-10 1.951E-10
ETOT 33 243.52573067108 9.186E-11 3.719E-11 6.576E-11
ETOT 34 243.52573067106 -1.910E-11 6.298E-11 1.549E-11
ETOT 35 243.52573067101 -4.547E-11 1.457E-11 1.888E-12
ETOT 36 243.52573067099 -2.183E-11 2.433E-11 7.808E-13
ETOT 37 243.52573067101 1.819E-11 5.725E-12 3.152E-13
ETOT 38 243.52573067101 -3.638E-12 9.436E-12 9.521E-14
ETOT 39 243.52573067099 -1.819E-11 2.254E-12 2.166E-13
ETOT 40 243.52573067098 -6.366E-12 3.671E-12 9.897E-15
At SCF step 40 vres2 = 9.90E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.2942E-13; max= 3.6708E-12
0.0000 0.0000 0.0000 1 3.67077E-12 kpt; spin; max resid(k); each
band:
3.06E-25 2.76E-25 1.41E-25 9.53E-26 1.55E-25 1.13E-25 7.87E-26 7.84E-26
1.77E-25 6.92E-26 2.56E-25 1.51E-25 7.56E-26 5.16E-24 2.47E-24 3.67E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.37146430E+03 eigvalue= 4.64023751E+02 local=
-3.04533625E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.16671354E+03 Hartree= 7.60412477E+02 xc=
-1.97978518E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.35352942E+00 enl0= 9.11066077E+02 enl1=
-5.36329719E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.26500536E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.13627510E+03 fr.nonlo= 2.92468082E+03 Ewald=
4.47575174E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2435257307E+03 Ha. Also 2DEtotal= 0.662667202505E+04 eV
(2DErelax= -4.2650053650E+03 Ha. 2DEnonrelax= 4.5085310957E+03 Ha)
( non-var. 2DEtotal : 2.4352573067E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 149.92073266191 -8.074E+02 6.941E-01 8.202E+05
ETOT 2 21.751000349016 -1.282E+02 1.260E-01 7.857E+04
ETOT 3 12.882177174928 -8.869E+00 1.586E-02 2.717E+04
ETOT 4 11.776357905648 -1.106E+00 6.279E-03 8.922E+03
ETOT 5 11.657484703576 -1.189E-01 7.995E-03 1.547E+03
ETOT 6 11.652044415618 -5.440E-03 1.472E-03 2.053E+02
ETOT 7 11.651895292521 -1.491E-04 1.525E-03 1.542E+02
ETOT 8 11.651746992590 -1.483E-04 3.647E-04 4.468E+01
ETOT 9 11.651729139271 -1.785E-05 2.670E-04 1.378E+01
ETOT 10 11.651716133723 -1.301E-05 1.032E-04 3.632E+00
ETOT 11 11.651706307625 -9.826E-06 9.424E-05 2.329E+00
ETOT 12 11.651704287166 -2.020E-06 4.898E-05 6.361E-01
ETOT 13 11.651704031793 -2.554E-07 4.233E-05 1.043E-01
ETOT 14 11.651704013997 -1.780E-08 2.218E-05 2.245E-02
ETOT 15 11.651704011329 -2.668E-09 1.932E-05 2.105E-03
ETOT 16 11.651704010121 -1.207E-09 1.013E-05 5.545E-04
ETOT 17 11.651704009431 -6.906E-10 8.872E-06 2.723E-05
ETOT 18 11.651704009355 -7.617E-11 4.644E-06 2.415E-06
ETOT 19 11.651704009334 -2.058E-11 4.091E-06 6.321E-07
ETOT 20 11.651704009331 -3.297E-12 2.137E-06 8.639E-07
ETOT 21 11.651704009312 -1.853E-11 1.892E-06 2.176E-07
ETOT 22 11.651704009287 -2.547E-11 9.861E-07 4.832E-09
ETOT 23 11.651704009316 2.933E-11 8.762E-07 7.200E-10
ETOT 24 11.651704009344 2.808E-11 4.557E-07 5.156E-11
ETOT 25 11.651704009328 -1.626E-11 4.062E-07 1.330E-11
ETOT 26 11.651704009334 5.798E-12 2.108E-07 4.298E-12
ETOT 27 11.651704009332 -1.592E-12 1.884E-07 9.055E-13
ETOT 28 11.651704009336 3.638E-12 9.758E-08 2.081E-13
ETOT 29 11.651704009327 -8.413E-12 8.745E-08 3.476E-13
ETOT 30 11.651704009332 4.434E-12 4.519E-08 8.973E-14
ETOT 31 11.651704009331 -1.251E-12 4.059E-08 2.884E-14
ETOT 32 11.651704009333 2.274E-12 2.094E-08 1.859E-14
ETOT 33 11.651704009329 -4.093E-12 1.884E-08 4.085E-15
At SCF step 33 vres2 = 4.08E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.1775E-09; max= 1.8840E-08
0.0000 0.0000 0.0000 1 1.88402E-08 kpt; spin; max resid(k); each
band:
5.24E-25 3.66E-25 4.45E-25 6.14E-25 4.59E-25 3.49E-25 4.06E-25 2.42E-25
3.21E-25 3.04E-25 1.68E-25 1.94E-25 4.22E-25 7.88E-25 1.47E-24 1.88E-08
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21939653E+03 eigvalue= 9.59330065E+01 local=
-6.32105267E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.62775663E+02 Hartree= 1.60538112E+02 xc=
-5.07682624E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.38382012E-01 enl0= 1.52564079E+02 enl1=
-1.12861751E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.45696585E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.99486821E+02 fr.nonlo= 5.77871379E+02 Ewald=
-2.20009911E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1165170401E+02 Ha. Also 2DEtotal= 0.317058985061E+03 eV
(2DErelax= -9.4569658459E+02 Ha. 2DEnonrelax= 9.5734828859E+02 Ha)
( non-var. 2DEtotal : 1.1651704009E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 4 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1394.3199752005 -3.083E+03 4.061E+00 9.947E+06
ETOT 2 360.43490821544 -1.034E+03 2.321E+00 8.741E+05
ETOT 3 301.03639752450 -5.940E+01 9.010E-02 2.424E+05
ETOT 4 255.89162033915 -4.514E+01 9.521E-02 5.713E+04
ETOT 5 251.26343809392 -4.628E+00 4.390E-02 1.938E+04
ETOT 6 249.66202539595 -1.601E+00 6.864E-03 1.354E+03
ETOT 7 249.62859099488 -3.343E-02 2.125E-04 6.214E+02
ETOT 8 249.62157360767 -7.017E-03 1.443E-05 7.877E+02
ETOT 9 249.61516146381 -6.412E-03 1.462E-05 2.232E+02
ETOT 10 249.61273453376 -2.427E-03 5.612E-06 1.541E+01
ETOT 11 249.61247209813 -2.624E-04 1.072E-06 6.737E-01
ETOT 12 249.61246435649 -7.742E-06 4.405E-07 2.602E-01
ETOT 13 249.61245732979 -7.027E-06 2.179E-07 6.837E-02
ETOT 14 249.61245674714 -5.826E-07 1.592E-07 1.215E-01
ETOT 15 249.61245613310 -6.140E-07 8.924E-08 3.139E-02
ETOT 16 249.61245603885 -9.425E-08 9.355E-08 5.742E-03
ETOT 17 249.61245602148 -1.737E-08 4.025E-08 1.664E-03
ETOT 18 249.61245601988 -1.599E-09 4.024E-08 3.356E-04
ETOT 19 249.61245601935 -5.275E-10 1.872E-08 9.405E-05
ETOT 20 249.61245601923 -1.210E-10 1.820E-08 5.008E-06
ETOT 21 249.61245601928 5.093E-11 8.554E-09 3.195E-07
ETOT 22 249.61245601921 -7.367E-11 8.399E-09 3.877E-07
ETOT 23 249.61245601910 -1.073E-10 3.958E-09 1.014E-07
ETOT 24 249.61245601915 4.547E-11 3.878E-09 3.373E-08
ETOT 25 249.61245601916 1.637E-11 1.835E-09 3.348E-09
ETOT 26 249.61245601905 -1.091E-10 1.792E-09 2.626E-09
ETOT 27 249.61245601919 1.419E-10 8.517E-10 7.059E-10
ETOT 28 249.61245601912 -7.640E-11 8.278E-10 2.430E-10
ETOT 29 249.61245601919 7.185E-11 3.956E-10 6.667E-11
ETOT 30 249.61245601913 -5.730E-11 3.825E-10 3.367E-12
ETOT 31 249.61245601909 -4.366E-11 1.839E-10 1.039E-13
ETOT 32 249.61245601913 3.638E-11 1.768E-10 1.676E-13
ETOT 33 249.61245601914 1.455E-11 8.551E-11 1.515E-13
ETOT 34 249.61245601918 4.184E-11 8.176E-11 2.714E-14
ETOT 35 249.61245601918 -5.457E-12 3.978E-11 3.731E-14
ETOT 36 249.61245601921 2.910E-11 3.783E-11 7.613E-14
ETOT 37 249.61245601917 -3.820E-11 1.852E-11 5.549E-14
ETOT 38 249.61245601916 -6.366E-12 1.751E-11 1.820E-14
ETOT 39 249.61245601916 0.000E+00 8.621E-12 2.602E-14
ETOT 40 249.61245601917 6.366E-12 8.109E-12 2.676E-14
ETOT 41 249.61245601917 -1.819E-12 4.015E-12 1.347E-13
ETOT 42 249.61245601917 3.638E-12 3.757E-12 1.288E-14
ETOT 43 249.61245601917 -9.095E-13 1.870E-12 1.063E-14
ETOT 44 249.61245601917 -1.819E-12 1.741E-12 7.066E-14
ETOT 45 249.61245601917 4.547E-12 8.713E-13 3.056E-14
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
scprqt: WARNING -
nstep= 45 was not enough SCF cycles to converge;
potential residual= 3.056E-14 exceeds tolvrs= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.4453E-14; max= 8.7125E-13
0.0000 0.0000 0.0000 1 8.71251E-13 kpt; spin; max resid(k); each
band:
1.97E-30 7.97E-31 1.77E-30 8.58E-31 4.96E-31 2.60E-30 1.71E-30 1.51E-30
8.28E-31 5.14E-30 1.74E-30 3.15E-30 1.89E-30 8.39E-31 6.76E-30 8.71E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.28397958E+03 eigvalue= 4.52558018E+02 local=
-2.95504125E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.15627646E+03 Hartree= 7.45675031E+02 xc=
-1.94361378E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.43986846E+00 enl0= 8.93622798E+02 enl1=
-5.29946887E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.22787266E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.19900770E+03 fr.nonlo= 2.89264537E+03 Ewald=
3.85832047E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2496124560E+03 Ha. Also 2DEtotal= 0.679230024215E+04 eV
(2DErelax= -4.2278726640E+03 Ha. 2DEnonrelax= 4.4774851200E+03 Ha)
( non-var. 2DEtotal : 2.4961245602E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 4 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2696.0777824958 -1.899E+03 2.226E+01 2.012E+07
ETOT 2 1108.9961341744 -1.587E+03 1.006E+01 8.787E+06
ETOT 3 354.13425818364 -7.549E+02 2.141E+00 7.080E+05
ETOT 4 251.61984598022 -1.025E+02 4.693E-01 2.164E+05
ETOT 5 230.81729461444 -2.080E+01 7.370E-02 2.688E+04
ETOT 6 229.13258663966 -1.685E+00 3.414E-03 8.017E+03
ETOT 7 229.12579238686 -6.794E-03 6.808E-05 1.072E+04
ETOT 8 229.04007173875 -8.572E-02 2.671E-04 3.505E+03
ETOT 9 229.01340643671 -2.667E-02 5.194E-05 2.122E+03
ETOT 10 229.00476669663 -8.640E-03 1.935E-05 6.711E+02
ETOT 11 229.00261138247 -2.155E-03 5.636E-06 2.480E+02
ETOT 12 229.00150225367 -1.109E-03 1.761E-06 7.169E+01
ETOT 13 229.00122353454 -2.787E-04 1.037E-06 1.531E+00
ETOT 14 229.00121094433 -1.259E-05 2.942E-07 3.262E-01
ETOT 15 229.00120892930 -2.015E-06 3.308E-07 1.943E-01
ETOT 16 229.00120799034 -9.390E-07 1.174E-07 5.848E-02
ETOT 17 229.00120766964 -3.207E-07 1.265E-07 1.724E-02
ETOT 18 229.00120765603 -1.361E-08 5.391E-08 4.108E-03
ETOT 19 229.00120765275 -3.274E-09 5.505E-08 2.283E-03
ETOT 20 229.00120765199 -7.603E-10 2.374E-08 7.393E-04
ETOT 21 229.00120765183 -1.601E-10 2.467E-08 2.260E-04
ETOT 22 229.00120765170 -1.328E-10 1.038E-08 3.288E-05
ETOT 23 229.00120765165 -4.366E-11 1.106E-08 1.153E-05
ETOT 24 229.00120765166 9.095E-12 4.586E-09 3.936E-06
ETOT 25 229.00120765155 -1.155E-10 4.962E-09 5.828E-07
ETOT 26 229.00120765146 -8.458E-11 2.042E-09 6.413E-08
ETOT 27 229.00120765161 1.419E-10 2.233E-09 4.265E-08
ETOT 28 229.00120765137 -2.310E-10 9.163E-10 1.509E-08
ETOT 29 229.00120765138 6.366E-12 1.008E-09 2.823E-09
ETOT 30 229.00120765138 9.095E-13 4.135E-10 7.411E-10
ETOT 31 229.00120765135 -3.456E-11 4.560E-10 5.202E-10
ETOT 32 229.00120765147 1.246E-10 1.873E-10 1.824E-10
ETOT 33 229.00120765144 -3.547E-11 2.067E-10 6.009E-11
ETOT 34 229.00120765145 1.910E-11 8.510E-11 2.247E-11
ETOT 35 229.00120765138 -7.094E-11 9.383E-11 3.968E-12
ETOT 36 229.00120765141 2.365E-11 3.872E-11 9.850E-13
ETOT 37 229.00120765147 6.730E-11 4.264E-11 3.383E-13
ETOT 38 229.00120765146 -1.910E-11 1.764E-11 1.799E-13
ETOT 39 229.00120765148 2.819E-11 1.940E-11 4.986E-14
ETOT 40 229.00120765147 -1.000E-11 8.041E-12 3.167E-14
ETOT 41 229.00120765147 -2.728E-12 8.831E-12 1.251E-13
ETOT 42 229.00120765147 -3.638E-12 3.667E-12 1.267E-14
ETOT 43 229.00120765146 -2.728E-12 4.022E-12 2.094E-14
ETOT 44 229.00120765147 5.457E-12 1.673E-12 1.542E-14
ETOT 45 229.00120765147 1.819E-12 1.833E-12 3.339E-14
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
scprqt: WARNING -
nstep= 45 was not enough SCF cycles to converge;
potential residual= 3.339E-14 exceeds tolvrs= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.1458E-13; max= 1.8333E-12
0.0000 0.0000 0.0000 1 1.83328E-12 kpt; spin; max resid(k); each
band:
2.06E-28 5.55E-29 1.44E-28 1.90E-29 5.68E-29 4.87E-29 2.38E-29 4.08E-29
5.65E-29 6.41E-29 6.93E-29 3.75E-29 7.61E-29 2.31E-27 1.44E-27 1.83E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.61412143E+03 eigvalue= 4.97063328E+02 local=
-3.30243794E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.20056521E+03 Hartree= 8.03522369E+02 xc=
-2.03776687E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.70830980E-01 enl0= 9.56752561E+02 enl1=
-5.53146657E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.36601589E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.48110032E+02 fr.nonlo= 3.01483657E+03 Ewald=
6.32070496E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2290012077E+03 Ha. Also 2DEtotal= 0.623143966047E+04 eV
(2DErelax= -4.3660158905E+03 Ha. 2DEnonrelax= 4.5950170981E+03 Ha)
( non-var. 2DEtotal : 2.2900120765E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 4 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 150.14475875947 -8.071E+02 1.211E+00 8.143E+05
ETOT 2 21.507540253035 -1.286E+02 1.424E-01 7.048E+04
ETOT 3 12.930710327127 -8.577E+00 1.410E-02 1.951E+04
ETOT 4 11.812108519792 -1.119E+00 6.227E-03 4.403E+03
ETOT 5 11.694948145953 -1.172E-01 6.803E-03 6.136E+02
ETOT 6 11.689587526367 -5.361E-03 1.682E-03 7.065E+01
ETOT 7 11.689376677427 -2.108E-04 1.371E-03 3.148E+01
ETOT 8 11.689259717695 -1.170E-04 3.559E-04 8.931E+00
ETOT 9 11.689247428124 -1.229E-05 2.300E-04 3.243E+00
ETOT 10 11.689233033365 -1.439E-05 1.148E-04 8.601E-01
ETOT 11 11.689226662341 -6.371E-06 9.114E-05 4.812E-01
ETOT 12 11.689225158493 -1.504E-06 5.337E-05 1.234E-01
ETOT 13 11.689224920538 -2.380E-07 4.093E-05 2.853E-02
ETOT 14 11.689224894201 -2.634E-08 2.371E-05 4.472E-03
ETOT 15 11.689224890589 -3.613E-09 1.859E-05 2.772E-04
ETOT 16 11.689224888795 -1.794E-09 1.050E-05 7.420E-05
ETOT 17 11.689224888347 -4.484E-10 8.531E-06 7.019E-05
ETOT 18 11.689224888251 -9.595E-11 4.697E-06 1.694E-05
ETOT 19 11.689224888243 -7.731E-12 3.934E-06 6.222E-06
ETOT 20 11.689224888240 -3.070E-12 2.131E-06 1.684E-06
ETOT 21 11.689224888257 1.717E-11 1.815E-06 3.420E-07
ETOT 22 11.689224888248 -8.527E-12 9.744E-07 7.927E-08
ETOT 23 11.689224888239 -9.436E-12 8.359E-07 1.548E-09
ETOT 24 11.689224888260 2.058E-11 4.466E-07 2.827E-10
ETOT 25 11.689224888229 -3.058E-11 3.846E-07 8.215E-10
ETOT 26 11.689224888243 1.364E-11 2.049E-07 1.893E-10
ETOT 27 11.689224888240 -2.956E-12 1.769E-07 4.461E-11
ETOT 28 11.689224888242 2.501E-12 9.400E-08 1.025E-11
ETOT 29 11.689224888230 -1.228E-11 8.131E-08 6.347E-12
ETOT 30 11.689224888236 6.480E-12 4.314E-08 1.436E-12
ETOT 31 11.689224888245 8.981E-12 3.738E-08 1.255E-13
ETOT 32 11.689224888228 -1.774E-11 1.981E-08 6.123E-15
At SCF step 32 vres2 = 6.12E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.2379E-09; max= 1.9806E-08
0.0000 0.0000 0.0000 1 1.98059E-08 kpt; spin; max resid(k); each
band:
1.10E-23 5.77E-24 4.83E-24 4.03E-24 4.95E-24 3.85E-24 1.94E-24 2.70E-24
4.57E-24 6.36E-24 6.10E-24 1.33E-23 1.12E-23 1.79E-22 2.20E-22 1.98E-08
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21923312E+03 eigvalue= 9.59045471E+01 local=
-6.31965037E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.62724149E+02 Hartree= 1.60519876E+02 xc=
-5.07505246E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.40094441E-01 enl0= 1.52516481E+02 enl1=
-1.12847296E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.45598552E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.99308596E+02 fr.nonlo= 5.77875662E+02 Ewald=
-2.19896481E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1168922489E+02 Ha. Also 2DEtotal= 0.318079980082E+03 eV
(2DErelax= -9.4559855246E+02 Ha. 2DEnonrelax= 9.5728777735E+02 Ha)
( non-var. 2DEtotal : 1.1689224888E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 5 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2345.5241971978 -2.217E+03 1.878E+01 1.727E+07
ETOT 2 1250.0253774059 -1.095E+03 1.028E+01 9.013E+06
ETOT 3 359.72914464553 -8.903E+02 2.540E+00 8.726E+05
ETOT 4 266.19224738740 -9.354E+01 5.763E-01 3.165E+05
ETOT 5 235.65839936191 -3.053E+01 1.041E-01 1.542E+04
ETOT 6 233.60526322361 -2.053E+00 3.987E-03 3.811E+03
ETOT 7 233.56232489824 -4.294E-02 1.282E-04 4.650E+03
ETOT 8 233.48453357266 -7.779E-02 3.478E-04 1.351E+03
ETOT 9 233.45553708803 -2.900E-02 6.000E-05 1.183E+03
ETOT 10 233.44311077144 -1.243E-02 3.367E-05 3.790E+02
ETOT 11 233.43988444724 -3.226E-03 7.540E-06 1.838E+02
ETOT 12 233.43873088488 -1.154E-03 1.133E-06 5.981E+01
ETOT 13 233.43843219800 -2.987E-04 3.358E-07 3.210E+00
ETOT 14 233.43840826146 -2.394E-05 1.142E-07 6.670E-01
ETOT 15 233.43840684819 -1.413E-06 7.073E-08 3.933E-01
ETOT 16 233.43840490950 -1.939E-06 5.220E-08 1.255E-01
ETOT 17 233.43840446915 -4.404E-07 4.853E-08 4.021E-02
ETOT 18 233.43840441975 -4.940E-08 1.730E-08 1.097E-02
ETOT 19 233.43840441187 -7.877E-09 1.836E-08 3.061E-03
ETOT 20 233.43840440975 -2.117E-09 7.739E-09 5.526E-04
ETOT 21 233.43840440949 -2.638E-10 7.789E-09 4.474E-04
ETOT 22 233.43840440949 -3.638E-12 3.527E-09 1.401E-04
ETOT 23 233.43840440953 4.638E-11 3.499E-09 1.427E-05
ETOT 24 233.43840440950 -3.638E-11 1.628E-09 1.814E-06
ETOT 25 233.43840440951 1.000E-11 1.567E-09 4.117E-07
ETOT 26 233.43840440950 -6.366E-12 7.506E-10 1.330E-07
ETOT 27 233.43840440954 4.002E-11 7.076E-10 1.486E-08
ETOT 28 233.43840440960 6.003E-11 3.466E-10 4.606E-09
ETOT 29 233.43840440967 6.639E-11 3.220E-10 1.037E-09
ETOT 30 233.43840440955 -1.137E-10 1.602E-10 1.687E-10
ETOT 31 233.43840440957 1.546E-11 1.475E-10 1.527E-10
ETOT 32 233.43840440955 -2.001E-11 7.417E-11 4.799E-11
ETOT 33 233.43840440949 -6.003E-11 6.787E-11 2.815E-11
ETOT 34 233.43840440956 7.458E-11 3.438E-11 8.219E-12
ETOT 35 233.43840440955 -1.455E-11 3.134E-11 2.567E-12
ETOT 36 233.43840440961 6.185E-11 1.595E-11 8.093E-13
ETOT 37 233.43840440953 -8.458E-11 1.450E-11 1.983E-13
ETOT 38 233.43840440954 1.819E-11 7.403E-12 7.875E-14
ETOT 39 233.43840440957 2.638E-11 6.726E-12 1.413E-14
ETOT 40 233.43840440957 -3.638E-12 3.439E-12 3.744E-13
ETOT 41 233.43840440956 -2.728E-12 3.123E-12 3.381E-14
ETOT 42 233.43840440955 -9.095E-12 1.598E-12 1.236E-13
ETOT 43 233.43840440955 -1.819E-12 1.452E-12 4.247E-14
ETOT 44 233.43840440955 -5.457E-12 7.429E-13 1.096E-14
ETOT 45 233.43840440954 -3.638E-12 6.753E-13 3.576E-14
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
scprqt: WARNING -
nstep= 45 was not enough SCF cycles to converge;
potential residual= 3.576E-14 exceeds tolvrs= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.2209E-14; max= 6.7534E-13
0.0000 0.0000 0.0000 1 6.75342E-13 kpt; spin; max resid(k); each
band:
4.56E-28 2.24E-28 2.03E-28 1.14E-28 7.34E-29 1.43E-28 3.64E-29 8.22E-29
1.52E-28 1.44E-28 4.70E-28 1.27E-28 1.16E-28 3.46E-27 4.75E-27 6.75E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.52833449E+03 eigvalue= 4.85585351E+02 local=
-3.21339334E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18871229E+03 Hartree= 7.88643016E+02 xc=
-2.01347310E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.00014434E+00 enl0= 9.40239077E+02 enl1=
-5.46941056E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.32906142E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.01134208E+03 fr.nonlo= 2.98170115E+03 Ewald=
5.69456593E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2334384044E+03 Ha. Also 2DEtotal= 0.635218192267E+04 eV
(2DErelax= -4.3290614231E+03 Ha. 2DEnonrelax= 4.5624998275E+03 Ha)
( non-var. 2DEtotal : 2.3343840441E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 5 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1715.0260401511 -2.791E+03 8.089E+00 1.299E+07
ETOT 2 449.64324184414 -1.265E+03 3.816E+00 1.662E+06
ETOT 3 345.09278767880 -1.046E+02 2.506E-01 6.670E+05
ETOT 4 265.76731263567 -7.933E+01 3.042E-01 2.197E+05
ETOT 5 244.94887719547 -2.082E+01 8.605E-02 1.651E+04
ETOT 6 243.20292092863 -1.746E+00 4.188E-03 3.120E+03
ETOT 7 243.14902099639 -5.390E-02 2.453E-04 1.188E+03
ETOT 8 243.14835591514 -6.651E-04 4.012E-06 1.436E+03
ETOT 9 243.13579754296 -1.256E-02 2.827E-05 5.466E+02
ETOT 10 243.13222872718 -3.569E-03 5.304E-06 2.276E+02
ETOT 11 243.13062735207 -1.601E-03 4.784E-06 7.300E+01
ETOT 12 243.13029239867 -3.350E-04 9.552E-07 3.682E+01
ETOT 13 243.13010219166 -1.902E-04 6.831E-07 1.151E+01
ETOT 14 243.13005404907 -4.814E-05 1.301E-06 4.321E-01
ETOT 15 243.13005230408 -1.745E-06 1.613E-07 8.018E-02
ETOT 16 243.13005216035 -1.437E-07 2.781E-07 4.375E-02
ETOT 17 243.13005201958 -1.408E-07 5.477E-08 1.472E-02
ETOT 18 243.13005197669 -4.288E-08 9.484E-08 3.841E-03
ETOT 19 243.13005197515 -1.545E-09 2.119E-08 1.276E-03
ETOT 20 243.13005197483 -3.165E-10 3.698E-08 6.122E-04
ETOT 21 243.13005197463 -1.965E-10 8.263E-09 2.032E-04
ETOT 22 243.13005197464 1.091E-11 1.419E-08 6.507E-05
ETOT 23 243.13005197455 -9.459E-11 3.216E-09 8.985E-06
ETOT 24 243.13005197449 -6.185E-11 5.444E-09 2.790E-06
ETOT 25 243.13005197451 2.365E-11 1.260E-09 9.649E-07
ETOT 26 243.13005197443 -7.731E-11 2.096E-09 4.063E-07
ETOT 27 243.13005197438 -5.730E-11 4.937E-10 1.413E-07
ETOT 28 243.13005197447 9.277E-11 8.089E-10 1.046E-08
ETOT 29 243.13005197451 4.184E-11 1.940E-10 2.084E-09
ETOT 30 243.13005197444 -7.458E-11 3.130E-10 1.311E-09
ETOT 31 243.13005197445 1.273E-11 7.648E-11 4.486E-10
ETOT 32 243.13005197449 4.457E-11 1.216E-10 5.762E-11
ETOT 33 243.13005197447 -2.365E-11 3.024E-11 1.515E-11
ETOT 34 243.13005197452 4.911E-11 4.745E-11 4.356E-12
ETOT 35 243.13005197448 -4.093E-11 1.199E-11 1.437E-12
ETOT 36 243.13005197444 -4.184E-11 1.859E-11 6.919E-13
ETOT 37 243.13005197445 9.095E-12 4.765E-12 2.264E-13
ETOT 38 243.13005197444 -9.095E-13 7.308E-12 5.525E-14
ETOT 39 243.13005197446 1.910E-11 1.898E-12 2.254E-13
ETOT 40 243.13005197445 -1.637E-11 2.883E-12 3.762E-14
ETOT 41 243.13005197447 1.819E-11 7.577E-13 1.282E-13
ETOT 42 243.13005197447 1.819E-12 1.141E-12 4.335E-14
ETOT 43 243.13005197447 3.638E-12 3.029E-13 5.131E-14
ETOT 44 243.13005197447 -3.638E-12 4.524E-13 2.005E-14
ETOT 45 243.13005197446 -5.457E-12 1.213E-13 9.456E-14
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
scprqt: WARNING -
nstep= 45 was not enough SCF cycles to converge;
potential residual= 9.456E-14 exceeds tolvrs= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.5794E-15; max= 1.2127E-13
0.0000 0.0000 0.0000 1 1.21270E-13 kpt; spin; max resid(k); each
band:
1.15E-27 3.29E-28 3.75E-28 1.79E-28 2.19E-28 2.54E-28 8.11E-29 1.22E-28
2.25E-28 1.95E-28 4.27E-28 1.68E-28 2.14E-28 7.03E-27 8.20E-27 1.21E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.36825539E+03 eigvalue= 4.63657012E+02 local=
-3.04315589E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.16539180E+03 Hartree= 7.59854437E+02 xc=
-1.97701784E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.35093531E+00 enl0= 9.10300052E+02 enl1=
-5.35972851E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.26256016E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.13538074E+03 fr.nonlo= 2.92277324E+03 Ewald=
4.47536235E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2431300520E+03 Ha. Also 2DEtotal= 0.661590506034E+04 eV
(2DErelax= -4.2625601565E+03 Ha. 2DEnonrelax= 4.5056902085E+03 Ha)
( non-var. 2DEtotal : 2.4313005197E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 5 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 149.68060231130 -8.074E+02 1.181E+00 8.237E+05
ETOT 2 21.683648384428 -1.280E+02 1.226E-01 6.892E+04
ETOT 3 12.899184609266 -8.784E+00 1.579E-02 2.222E+04
ETOT 4 11.807322693302 -1.092E+00 6.254E-03 5.533E+03
ETOT 5 11.689277648804 -1.180E-01 7.955E-03 1.055E+03
ETOT 6 11.683936694469 -5.341E-03 1.465E-03 1.483E+02
ETOT 7 11.683727641451 -2.091E-04 1.559E-03 6.347E+01
ETOT 8 11.683605603052 -1.220E-04 3.950E-04 1.765E+01
ETOT 9 11.683587518317 -1.808E-05 3.007E-04 2.348E+00
ETOT 10 11.683577627199 -9.891E-06 1.003E-04 5.908E-01
ETOT 11 11.683572322603 -5.305E-06 9.761E-05 3.526E-01
ETOT 12 11.683571005445 -1.317E-06 4.558E-05 8.923E-02
ETOT 13 11.683570788538 -2.169E-07 4.251E-05 1.846E-02
ETOT 14 11.683570774815 -1.372E-08 2.059E-05 4.340E-03
ETOT 15 11.683570772753 -2.061E-09 1.930E-05 3.092E-04
ETOT 16 11.683570771815 -9.383E-10 9.367E-06 7.399E-05
ETOT 17 11.683570771433 -3.819E-10 8.828E-06 4.920E-06
ETOT 18 11.683570771401 -3.172E-11 4.274E-06 2.554E-06
ETOT 19 11.683570771374 -2.808E-11 4.054E-06 2.908E-06
ETOT 20 11.683570771364 -9.209E-12 1.957E-06 7.135E-07
ETOT 21 11.683570771355 -9.095E-12 1.867E-06 1.380E-07
ETOT 22 11.683570771383 2.819E-11 8.983E-07 2.341E-08
ETOT 23 11.683570771353 -3.070E-11 8.608E-07 1.298E-08
ETOT 24 11.683570771356 3.297E-12 4.130E-07 3.344E-09
ETOT 25 11.683570771354 -1.933E-12 3.974E-07 5.324E-10
ETOT 26 11.683570771374 2.035E-11 1.901E-07 8.166E-11
ETOT 27 11.683570771357 -1.762E-11 1.836E-07 4.688E-11
ETOT 28 11.683570771359 2.387E-12 8.757E-08 1.154E-11
ETOT 29 11.683570771368 8.868E-12 8.482E-08 5.903E-12
ETOT 30 11.683570771364 -4.093E-12 4.036E-08 1.582E-12
ETOT 31 11.683570771371 6.821E-12 3.921E-08 4.727E-13
ETOT 32 11.683570771362 -9.095E-12 1.861E-08 1.190E-14
ETOT 33 11.683570771361 -9.095E-13 1.813E-08 2.505E-14
ETOT 34 11.683570771369 7.731E-12 8.586E-09 5.530E-15
At SCF step 34 vres2 = 5.53E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.3661E-10; max= 8.5857E-09
0.0000 0.0000 0.0000 1 8.58569E-09 kpt; spin; max resid(k); each
band:
4.02E-25 6.74E-25 1.58E-25 2.16E-25 3.32E-25 2.22E-25 9.06E-26 1.48E-25
2.35E-25 1.20E-25 8.04E-25 5.06E-25 4.32E-25 6.96E-24 3.29E-24 8.59E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21899792E+03 eigvalue= 9.58712033E+01 local=
-6.31875497E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.62547783E+02 Hartree= 1.60470661E+02 xc=
-5.07598139E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.37789107E-01 enl0= 1.52561329E+02 enl1=
-1.12825940E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.45403592E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.98998618E+02 fr.nonlo= 5.77757597E+02 Ewald=
-2.19669053E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1168357077E+02 Ha. Also 2DEtotal= 0.317926123741E+03 eV
(2DErelax= -9.4540359176E+02 Ha. 2DEnonrelax= 9.5708716253E+02 Ha)
( non-var. 2DEtotal : 1.1683570771E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 6 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2353.8629969331 -2.208E+03 1.219E+01 1.735E+07
ETOT 2 1082.8443100140 -1.271E+03 8.754E+00 7.525E+06
ETOT 3 359.49145005205 -7.234E+02 1.879E+00 8.058E+05
ETOT 4 262.88077643506 -9.661E+01 4.043E-01 2.780E+05
ETOT 5 235.52797568556 -2.735E+01 9.168E-02 1.643E+04
ETOT 6 233.62485246400 -1.903E+00 3.727E-03 5.119E+03
ETOT 7 233.59567639165 -2.918E-02 8.873E-05 6.370E+03
ETOT 8 233.51383006519 -8.185E-02 3.016E-04 1.945E+03
ETOT 9 233.48942730338 -2.440E-02 5.086E-05 1.734E+03
ETOT 10 233.47668780650 -1.274E-02 3.474E-05 5.766E+02
ETOT 11 233.47335151184 -3.336E-03 7.807E-06 2.764E+02
ETOT 12 233.47217843330 -1.173E-03 1.288E-06 8.182E+01
ETOT 13 233.47185997653 -3.185E-04 3.546E-07 4.267E+00
ETOT 14 233.47183907381 -2.090E-05 1.921E-07 5.854E-01
ETOT 15 233.47183792151 -1.152E-06 9.626E-08 3.877E-01
ETOT 16 233.47183586839 -2.053E-06 7.840E-08 1.168E-01
ETOT 17 233.47183538585 -4.825E-07 5.819E-08 3.474E-02
ETOT 18 233.47183532948 -5.637E-08 2.999E-08 1.036E-02
ETOT 19 233.47183532097 -8.512E-09 2.375E-08 2.774E-03
ETOT 20 233.47183531879 -2.182E-09 1.361E-08 5.432E-04
ETOT 21 233.47183531857 -2.137E-10 1.038E-08 3.704E-04
ETOT 22 233.47183531851 -6.639E-11 6.327E-09 1.197E-04
ETOT 23 233.47183531857 6.185E-11 4.731E-09 1.212E-05
ETOT 24 233.47183531855 -2.183E-11 2.960E-09 1.097E-06
ETOT 25 233.47183531864 9.368E-11 2.156E-09 1.873E-07
ETOT 26 233.47183531861 -2.819E-11 1.384E-09 6.488E-08
ETOT 27 233.47183531864 3.092E-11 9.910E-10 3.801E-09
ETOT 28 233.47183531861 -3.092E-11 6.486E-10 1.498E-09
ETOT 29 233.47183531857 -4.457E-11 4.592E-10 1.010E-09
ETOT 30 233.47183531860 2.728E-11 3.042E-10 3.149E-10
ETOT 31 233.47183531857 -3.092E-11 2.139E-10 2.936E-10
ETOT 32 233.47183531859 2.910E-11 1.429E-10 9.234E-11
ETOT 33 233.47183531847 -1.246E-10 1.001E-10 1.146E-11
ETOT 34 233.47183531853 5.821E-11 6.714E-11 1.295E-12
ETOT 35 233.47183531854 9.095E-12 4.695E-11 8.914E-13
ETOT 36 233.47183531856 2.274E-11 3.157E-11 3.549E-13
ETOT 37 233.47183531853 -2.728E-11 2.208E-11 1.884E-13
ETOT 38 233.47183531854 4.547E-12 1.485E-11 4.213E-14
ETOT 39 233.47183531857 3.729E-11 1.039E-11 1.864E-14
ETOT 40 233.47183531858 1.000E-11 6.991E-12 1.212E-14
ETOT 41 233.47183531860 1.637E-11 4.899E-12 2.581E-14
ETOT 42 233.47183531860 9.095E-13 3.292E-12 1.318E-14
ETOT 43 233.47183531860 -9.095E-13 2.311E-12 9.958E-15
At SCF step 43 vres2 = 9.96E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4446E-13; max= 2.3113E-12
0.0000 0.0000 0.0000 1 2.31134E-12 kpt; spin; max resid(k); each
band:
3.71E-27 1.80E-27 1.36E-27 4.93E-28 1.47E-27 8.25E-28 8.39E-28 8.07E-28
6.94E-28 6.06E-28 5.63E-28 8.27E-28 1.20E-27 1.88E-26 2.20E-26 2.31E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.52782046E+03 eigvalue= 4.85509305E+02 local=
-3.21303034E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.18872252E+03 Hartree= 7.88670425E+02 xc=
-2.01309370E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.00069325E+00 enl0= 9.40135404E+02 enl1=
-5.46887064E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.32879658E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.01147549E+03 fr.nonlo= 2.98155299E+03 Ewald=
5.69239927E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2334718353E+03 Ha. Also 2DEtotal= 0.635309162396E+04 eV
(2DErelax= -4.3287965779E+03 Ha. 2DEnonrelax= 4.5622684133E+03 Ha)
( non-var. 2DEtotal : 2.3347183532E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 6 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1718.1939967302 -2.787E+03 7.221E+00 1.290E+07
ETOT 2 435.72595501670 -1.282E+03 4.182E+00 1.514E+06
ETOT 3 344.73837446566 -9.099E+01 2.815E-01 6.743E+05
ETOT 4 264.64595988095 -8.009E+01 2.658E-01 2.127E+05
ETOT 5 244.83767361719 -1.981E+01 7.429E-02 1.953E+04
ETOT 6 243.06287267593 -1.775E+00 4.738E-03 3.320E+03
ETOT 7 243.00892120674 -5.395E-02 2.025E-04 1.049E+03
ETOT 8 243.00934560122 4.244E-04 2.083E-06 1.125E+03
ETOT 9 242.99723762543 -1.211E-02 2.603E-05 4.372E+02
ETOT 10 242.99374640752 -3.491E-03 5.771E-06 1.718E+02
ETOT 11 242.99239093900 -1.355E-03 4.490E-06 5.218E+01
ETOT 12 242.99212571420 -2.652E-04 9.326E-07 3.004E+01
ETOT 13 242.99192755489 -1.982E-04 6.949E-07 9.229E+00
ETOT 14 242.99187787082 -4.968E-05 1.347E-06 3.941E-01
ETOT 15 242.99187604777 -1.823E-06 1.617E-07 7.637E-02
ETOT 16 242.99187586248 -1.853E-07 2.836E-07 3.769E-02
ETOT 17 242.99187574023 -1.223E-07 5.609E-08 1.271E-02
ETOT 18 242.99187570505 -3.518E-08 9.906E-08 3.301E-03
ETOT 19 242.99187570322 -1.829E-09 2.157E-08 9.783E-04
ETOT 20 242.99187570318 -3.820E-11 3.845E-08 5.000E-04
ETOT 21 242.99187570301 -1.664E-10 8.370E-09 1.665E-04
ETOT 22 242.99187570286 -1.564E-10 1.469E-08 5.212E-05
ETOT 23 242.99187570273 -1.264E-10 3.243E-09 6.025E-06
ETOT 24 242.99187570286 1.273E-10 5.618E-09 2.151E-06
ETOT 25 242.99187570277 -8.185E-11 1.264E-09 7.447E-07
ETOT 26 242.99187570293 1.583E-10 2.155E-09 3.281E-07
ETOT 27 242.99187570293 1.819E-12 4.927E-10 1.142E-07
ETOT 28 242.99187570297 3.729E-11 8.278E-10 2.670E-08
ETOT 29 242.99187570289 -7.822E-11 1.927E-10 9.563E-09
ETOT 30 242.99187570282 -6.912E-11 3.188E-10 1.583E-09
ETOT 31 242.99187570296 1.310E-10 7.561E-11 2.850E-10
ETOT 32 242.99187570281 -1.446E-10 1.233E-10 1.297E-10
ETOT 33 242.99187570292 1.091E-10 2.975E-11 4.435E-11
ETOT 34 242.99187570290 -2.274E-11 4.786E-11 1.073E-11
ETOT 35 242.99187570286 -3.638E-11 1.174E-11 1.404E-12
ETOT 36 242.99187570283 -2.728E-11 1.865E-11 5.802E-13
ETOT 37 242.99187570292 8.731E-11 4.648E-12 2.090E-13
ETOT 38 242.99187570289 -2.910E-11 7.296E-12 5.526E-14
ETOT 39 242.99187570288 -1.273E-11 1.844E-12 1.610E-14
ETOT 40 242.99187570288 3.638E-12 2.864E-12 8.838E-14
ETOT 41 242.99187570288 -5.457E-12 7.333E-13 1.060E-13
ETOT 42 242.99187570288 9.095E-13 1.128E-12 2.322E-13
ETOT 43 242.99187570288 2.728E-12 2.921E-13 8.638E-15
At SCF step 43 vres2 = 8.64E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.8254E-14; max= 2.9207E-13
0.0000 0.0000 0.0000 1 2.92070E-13 kpt; spin; max resid(k); each
band:
1.29E-26 3.25E-27 6.06E-27 5.15E-27 1.94E-27 3.57E-27 1.80E-27 2.92E-27
2.42E-27 2.81E-27 5.21E-27 2.46E-27 4.37E-27 1.10E-25 1.27E-25 2.92E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 5.36794657E+03 eigvalue= 4.63655726E+02 local=
-3.04298277E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.16532842E+03 Hartree= 7.59808917E+02 xc=
-1.97721136E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.34999944E+00 enl0= 9.10226903E+02 enl1=
-5.35924000E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.26228421E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.13523459E+03 fr.nonlo= 2.92244248E+03 Ewald=
4.47599006E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2429918757E+03 Ha. Also 2DEtotal= 0.661214509284E+04 eV
(2DErelax= -4.2622842084E+03 Ha. 2DEnonrelax= 4.5052760841E+03 Ha)
( non-var. 2DEtotal : 2.4299187570E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 6 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 149.83726395587 -8.072E+02 6.959E-01 8.255E+05
ETOT 2 22.195375869291 -1.276E+02 1.244E-01 7.260E+04
ETOT 3 12.917983565620 -9.277E+00 1.501E-02 2.387E+04
ETOT 4 11.814401297269 -1.104E+00 6.264E-03 5.341E+03
ETOT 5 11.692498505591 -1.219E-01 7.461E-03 7.961E+02
ETOT 6 11.686955011725 -5.543E-03 1.595E-03 5.730E+01
ETOT 7 11.686827322082 -1.277E-04 1.449E-03 3.528E+01
ETOT 8 11.686655150168 -1.722E-04 3.898E-04 9.639E+00
ETOT 9 11.686623630586 -3.152E-05 2.886E-04 2.568E+00
ETOT 10 11.686612650212 -1.098E-05 1.051E-04 5.654E-01
ETOT 11 11.686610277661 -2.373E-06 9.472E-05 8.267E-01
ETOT 12 11.686609259984 -1.018E-06 4.640E-05 2.162E-01
ETOT 13 11.686608730381 -5.296E-07 4.127E-05 5.544E-02
ETOT 14 11.686608716861 -1.352E-08 2.092E-05 1.508E-02
ETOT 15 11.686608715993 -8.681E-10 1.869E-05 4.818E-03
ETOT 16 11.686608715134 -8.591E-10 9.474E-06 1.200E-03
ETOT 17 11.686608714363 -7.710E-10 8.521E-06 3.801E-04
ETOT 18 11.686608714165 -1.985E-10 4.303E-06 1.032E-04
ETOT 19 11.686608714115 -4.911E-11 3.900E-06 5.969E-06
ETOT 20 11.686608714163 4.809E-11 1.961E-06 6.590E-07
ETOT 21 11.686608714150 -1.376E-11 1.789E-06 8.522E-07
ETOT 22 11.686608714122 -2.728E-11 8.961E-07 2.337E-07
ETOT 23 11.686608714122 -2.274E-13 8.218E-07 1.098E-07
ETOT 24 11.686608714098 -2.410E-11 4.101E-07 2.990E-08
ETOT 25 11.686608714142 4.366E-11 3.778E-07 2.323E-09
ETOT 26 11.686608714114 -2.797E-11 1.879E-07 4.958E-10
ETOT 27 11.686608714138 2.387E-11 1.738E-07 2.075E-10
ETOT 28 11.686608714112 -2.569E-11 8.613E-08 5.834E-11
ETOT 29 11.686608714122 9.777E-12 7.994E-08 2.156E-11
ETOT 30 11.686608714123 1.592E-12 3.951E-08 6.005E-12
ETOT 31 11.686608714124 4.547E-13 3.678E-08 9.205E-13
ETOT 32 11.686608714118 -5.912E-12 1.813E-08 1.320E-13
ETOT 33 11.686608714132 1.455E-11 1.692E-08 4.060E-14
ETOT 34 11.686608714130 -2.501E-12 8.323E-09 4.131E-14
ETOT 35 11.686608714134 3.752E-12 7.785E-09 5.055E-14
ETOT 36 11.686608714127 -6.366E-12 3.821E-09 6.114E-15
At SCF step 36 vres2 = 6.11E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.3882E-10; max= 3.8211E-09
0.0000 0.0000 0.0000 1 3.82108E-09 kpt; spin; max resid(k); each
band:
9.94E-25 5.94E-25 6.00E-25 3.85E-25 2.38E-25 6.89E-25 1.79E-25 1.95E-25
2.41E-25 3.68E-25 8.53E-25 8.05E-25 1.35E-24 6.67E-24 7.34E-24 3.82E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.21898910E+03 eigvalue= 9.58678426E+01 local=
-6.31872368E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.62535126E+02 Hartree= 1.60470162E+02 xc=
-5.07625874E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.37647497E-01 enl0= 1.52567694E+02 enl1=
-1.12825985E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.45397487E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.98943432E+02 fr.nonlo= 5.77771243E+02 Ewald=
-2.19630579E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1168660871E+02 Ha. Also 2DEtotal= 0.318008790366E+03 eV
(2DErelax= -9.4539748692E+02 Ha. 2DEnonrelax= 9.5708409563E+02 Ha)
( non-var. 2DEtotal : 1.1686608714E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 7 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 288.15703446364 -2.246E+02 6.276E-01 1.251E+06
ETOT 2 182.08031052846 -1.061E+02 8.261E-01 6.514E+05
ETOT 3 127.36439729454 -5.472E+01 1.496E-01 1.579E+05
ETOT 4 120.42953163748 -6.935E+00 3.585E-02 2.717E+04
ETOT 5 118.33977361659 -2.090E+00 4.875E-03 4.200E+03
ETOT 6 118.15622163803 -1.836E-01 2.526E-04 4.080E+02
ETOT 7 118.15235107508 -3.871E-03 1.329E-05 4.210E+02
ETOT 8 118.14330716185 -9.044E-03 4.601E-05 1.402E+02
ETOT 9 118.14082823912 -2.479E-03 6.144E-06 1.067E+02
ETOT 10 118.13945839961 -1.370E-03 3.277E-06 3.258E+01
ETOT 11 118.13915910584 -2.993E-04 8.438E-07 1.431E+01
ETOT 12 118.13906371859 -9.539E-05 1.512E-07 4.600E+00
ETOT 13 118.13903861360 -2.510E-05 1.282E-07 3.822E-01
ETOT 14 118.13903667517 -1.938E-06 1.935E-07 4.696E-02
ETOT 15 118.13903661678 -5.839E-08 1.662E-08 3.162E-02
ETOT 16 118.13903643900 -1.778E-07 2.400E-08 1.000E-02
ETOT 17 118.13903637672 -6.228E-08 3.026E-09 7.699E-04
ETOT 18 118.13903637479 -1.923E-09 6.689E-09 1.449E-04
ETOT 19 118.13903637462 -1.779E-10 6.043E-10 4.389E-05
ETOT 20 118.13903637459 -3.052E-11 1.280E-09 1.417E-05
ETOT 21 118.13903637452 -6.207E-11 1.698E-10 3.223E-06
ETOT 22 118.13903637451 -1.603E-11 3.779E-10 5.063E-07
ETOT 23 118.13903637454 3.695E-11 5.077E-11 1.685E-07
ETOT 24 118.13903637453 -1.160E-11 1.108E-10 8.833E-08
ETOT 25 118.13903637456 2.871E-11 1.528E-11 2.845E-08
ETOT 26 118.13903637455 -1.700E-11 3.322E-11 4.716E-09
ETOT 27 118.13903637454 -5.116E-12 4.629E-12 1.623E-09
ETOT 28 118.13903637453 -1.427E-11 1.006E-11 3.869E-10
ETOT 29 118.13903637454 1.887E-11 1.410E-12 3.810E-11
ETOT 30 118.13903637454 -8.299E-12 3.072E-12 4.130E-11
ETOT 31 118.13903637454 1.023E-12 4.312E-13 4.693E-11
ETOT 32 118.13903637454 3.581E-12 9.435E-13 1.455E-11
ETOT 33 118.13903637454 -5.571E-12 1.322E-13 1.378E-11
ETOT 34 118.13903637454 5.059E-12 2.907E-13 4.833E-12
ETOT 35 118.13903637455 9.322E-12 4.065E-14 1.150E-12
ETOT 36 118.13903637455 2.444E-12 8.980E-14 2.776E-13
ETOT 37 118.13903637456 4.320E-12 1.252E-14 1.521E-13
ETOT 38 118.13903637455 -6.366E-12 2.777E-14 6.046E-14
ETOT 39 118.13903637455 2.899E-12 3.857E-15 2.776E-14
ETOT 40 118.13903637455 -4.150E-12 8.593E-15 1.175E-14
ETOT 41 118.13903637455 -9.095E-13 1.190E-15 1.561E-14
ETOT 42 118.13903637455 2.274E-12 2.660E-15 2.738E-14
ETOT 43 118.13903637455 1.705E-13 3.672E-16 5.465E-15
At SCF step 43 vres2 = 5.47E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.2947E-17; max= 3.6716E-16
0.0000 0.0000 0.0000 1 3.67158E-16 kpt; spin; max resid(k); each
band:
1.62E-28 1.33E-28 8.98E-29 3.33E-29 3.71E-29 5.17E-29 4.70E-29 3.78E-29
4.71E-29 5.91E-29 2.02E-28 1.03E-28 2.75E-29 1.55E-27 1.06E-27 3.67E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.67861758E+02 eigvalue= 7.99207024E+01 local=
-2.13815438E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.89325821E+02 Hartree= 1.21704995E+02 xc=
-6.54721917E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.03243294E+00 enl0= 4.30651296E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.94662910E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.03459473E+02 fr.nonlo= 0.00000000E+00 Ewald=
4.09342474E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1181390364E+03 Ha. Also 2DEtotal= 0.321472661329E+04 eV
(2DErelax= -3.9466291049E+02 Ha. 2DEnonrelax= 5.1280194686E+02 Ha)
( non-var. 2DEtotal : 1.1813903637E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 7 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 54.900729646663 -3.079E+02 4.859E-01 4.066E+05
ETOT 2 28.305227711737 -2.660E+01 1.493E-01 6.708E+04
ETOT 3 24.332249769680 -3.973E+00 1.677E-02 3.069E+04
ETOT 4 20.515528121421 -3.817E+00 8.719E-03 9.939E+03
ETOT 5 19.726342699022 -7.892E-01 2.553E-03 8.791E+02
ETOT 6 19.662658051113 -6.368E-02 1.056E-04 3.005E+02
ETOT 7 19.658002268899 -4.656E-03 8.443E-06 2.073E+02
ETOT 8 19.657222334975 -7.799E-04 4.950E-06 5.915E+01
ETOT 9 19.656972801212 -2.495E-04 1.114E-06 1.861E+01
ETOT 10 19.656887741728 -8.506E-05 2.988E-07 1.706E+00
ETOT 11 19.656885969473 -1.772E-06 1.447E-08 3.584E-01
ETOT 12 19.656885243613 -7.259E-07 5.302E-09 9.293E-02
ETOT 13 19.656884985680 -2.579E-07 4.525E-09 1.021E-02
ETOT 14 19.656884971057 -1.462E-08 2.643E-09 2.549E-04
ETOT 15 19.656884966858 -4.199E-09 2.052E-09 2.159E-04
ETOT 16 19.656884966201 -6.573E-10 1.246E-09 5.461E-05
ETOT 17 19.656884966143 -5.770E-11 8.980E-10 3.305E-05
ETOT 18 19.656884966059 -8.419E-11 5.621E-10 8.442E-06
ETOT 19 19.656884966030 -2.865E-11 4.189E-10 9.168E-07
ETOT 20 19.656884966033 2.444E-12 2.663E-10 1.050E-07
ETOT 21 19.656884966022 -1.120E-11 1.933E-10 3.609E-08
ETOT 22 19.656884966041 1.967E-11 1.244E-10 9.401E-09
ETOT 23 19.656884966035 -6.139E-12 8.956E-11 1.356E-09
ETOT 24 19.656884966019 -1.637E-11 5.823E-11 1.261E-10
ETOT 25 19.656884966028 9.038E-12 4.164E-11 1.116E-10
ETOT 26 19.656884966019 -8.640E-12 2.727E-11 3.420E-11
ETOT 27 19.656884966030 1.086E-11 1.940E-11 4.421E-12
ETOT 28 19.656884966024 -6.082E-12 1.278E-11 1.111E-12
ETOT 29 19.656884966022 -1.648E-12 9.058E-12 2.687E-13
ETOT 30 19.656884966026 3.638E-12 5.995E-12 4.393E-13
ETOT 31 19.656884966029 3.126E-12 4.238E-12 1.153E-13
ETOT 32 19.656884966021 -7.901E-12 2.814E-12 4.744E-15
At SCF step 32 vres2 = 4.74E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.7590E-13; max= 2.8145E-12
0.0000 0.0000 0.0000 1 2.81447E-12 kpt; spin; max resid(k); each
band:
3.08E-23 2.50E-23 2.66E-23 1.85E-23 6.34E-23 4.95E-23 6.21E-23 1.72E-23
1.76E-23 6.47E-23 3.11E-23 4.42E-23 1.92E-23 1.93E-22 1.63E-22 2.81E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.12848651E+02 eigvalue= 6.43304142E+01 local=
-1.64015135E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.86188702E+02 Hartree= 7.94821063E+01 xc=
-5.07424588E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.02752465E-03 enl0= 1.18774609E+00 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.43094351E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.34348387E+02 fr.nonlo= 0.00000000E+00 Ewald=
-1.71597151E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1965688497E+02 Ha. Also 2DEtotal= 0.534891033260E+03 eV
(2DErelax= -3.4309435122E+02 Ha. 2DEnonrelax= 3.6275123619E+02 Ha)
( non-var. 2DEtotal : 1.9656884966E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 7 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.6625349106668 -8.173E+01 1.308E-01 2.783E+04
ETOT 2 2.4320760700818 -4.230E+00 4.366E-03 2.590E+03
ETOT 3 2.2105171394226 -2.216E-01 1.205E-03 1.674E+03
ETOT 4 2.1036046006209 -1.069E-01 3.133E-04 3.347E+02
ETOT 5 2.0884904880859 -1.511E-02 2.037E-04 7.691E+01
ETOT 6 2.0879935316929 -4.970E-04 8.215E-05 3.786E+01
ETOT 7 2.0879269925262 -6.654E-05 6.804E-05 4.400E+01
ETOT 8 2.0878942928900 -3.270E-05 2.315E-05 1.505E+01
ETOT 9 2.0878901884671 -4.104E-06 2.508E-05 6.977E+00
ETOT 10 2.0878876919495 -2.497E-06 9.401E-06 2.019E+00
ETOT 11 2.0878871047429 -5.872E-07 1.056E-05 3.543E-01
ETOT 12 2.0878870288323 -7.591E-08 4.013E-06 1.359E-02
ETOT 13 2.0878870271402 -1.692E-09 4.502E-06 4.258E-03
ETOT 14 2.0878870270612 -7.901E-11 1.735E-06 5.453E-03
ETOT 15 2.0878870267345 -3.267E-10 1.922E-06 1.612E-03
ETOT 16 2.0878870266104 -1.240E-10 7.481E-07 5.070E-05
ETOT 17 2.0878870265971 -1.339E-11 8.258E-07 7.748E-06
ETOT 18 2.0878870265979 8.527E-13 3.229E-07 3.240E-06
ETOT 19 2.0878870265949 -3.055E-12 3.570E-07 9.233E-07
ETOT 20 2.0878870265951 2.558E-13 1.399E-07 1.671E-07
ETOT 21 2.0878870265962 1.094E-12 1.552E-07 4.883E-08
ETOT 22 2.0878870265959 -3.411E-13 6.092E-08 1.419E-08
ETOT 23 2.0878870265984 2.530E-12 6.779E-08 4.113E-09
ETOT 24 2.0878870265991 6.679E-13 2.663E-08 1.182E-09
ETOT 25 2.0878870265987 -3.553E-13 2.968E-08 3.373E-10
ETOT 26 2.0878870265992 4.547E-13 1.167E-08 4.253E-10
ETOT 27 2.0878870266008 1.663E-12 1.302E-08 1.274E-10
ETOT 28 2.0878870265996 -1.251E-12 5.123E-09 2.537E-13
ETOT 29 2.0878870265995 -1.137E-13 5.711E-09 2.956E-14
ETOT 30 2.0878870265985 -1.009E-12 2.250E-09 2.991E-15
At SCF step 30 vres2 = 2.99E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4066E-10; max= 2.2505E-09
0.0000 0.0000 0.0000 1 2.25050E-09 kpt; spin; max resid(k); each
band:
7.02E-24 1.47E-24 2.33E-24 2.56E-24 7.61E-25 2.36E-24 6.26E-25 1.07E-24
1.74E-24 2.98E-24 6.92E-24 2.06E-24 2.95E-24 4.79E-23 8.22E-23 2.25E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.08748219E+02 eigvalue= 1.75364543E+01 local=
-4.62370504E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.72601350E+02 Hartree= 2.01527966E+01 xc=
-1.30192142E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.60224342E-03 enl0= -8.82132215E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.63006750E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.38182629E+02 fr.nonlo= 0.00000000E+00 Ewald=
-4.97940666E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2087887027E+01 Ha. Also 2DEtotal= 0.568142943767E+02 eV
(2DErelax= -8.6300674965E+01 Ha. 2DEnonrelax= 8.8388561992E+01 Ha)
( non-var. 2DEtotal : 2.0878870267E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 8 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 288.47280284928 -2.247E+02 6.281E-01 1.220E+06
ETOT 2 179.99440663563 -1.085E+02 8.141E-01 6.340E+05
ETOT 3 127.61248976947 -5.238E+01 1.446E-01 1.473E+05
ETOT 4 120.63798005696 -6.975E+00 3.507E-02 2.663E+04
ETOT 5 118.59081301291 -2.047E+00 4.729E-03 3.756E+03
ETOT 6 118.40775057688 -1.831E-01 2.476E-04 4.141E+02
ETOT 7 118.40412628623 -3.624E-03 1.275E-05 4.082E+02
ETOT 8 118.39505764759 -9.069E-03 4.512E-05 1.376E+02
ETOT 9 118.39267062455 -2.387E-03 5.849E-06 1.016E+02
ETOT 10 118.39130366804 -1.367E-03 3.245E-06 3.043E+01
ETOT 11 118.39100759571 -2.961E-04 8.309E-07 1.224E+01
ETOT 12 118.39091287711 -9.472E-05 1.042E-07 3.924E+00
ETOT 13 118.39088769474 -2.518E-05 9.331E-08 2.752E-01
ETOT 14 118.39088582785 -1.867E-06 2.486E-08 2.932E-02
ETOT 15 118.39088563156 -1.963E-07 1.913E-08 9.668E-03
ETOT 16 118.39088561506 -1.649E-08 1.469E-08 1.156E-02
ETOT 17 118.39088556346 -5.161E-08 1.009E-08 3.859E-03
ETOT 18 118.39088554107 -2.238E-08 5.663E-09 1.145E-04
ETOT 19 118.39088554071 -3.618E-10 4.456E-09 2.402E-05
ETOT 20 118.39088554058 -1.291E-10 2.184E-09 3.311E-06
ETOT 21 118.39088554057 -9.777E-12 1.960E-09 1.194E-06
ETOT 22 118.39088554060 2.132E-11 9.663E-10 2.723E-07
ETOT 23 118.39088554062 2.416E-11 8.633E-10 5.731E-08
ETOT 24 118.39088554059 -2.797E-11 4.284E-10 2.065E-08
ETOT 25 118.39088554059 -1.762E-12 3.809E-10 2.463E-08
ETOT 26 118.39088554059 -4.491E-12 1.909E-10 8.618E-09
ETOT 27 118.39088554058 -8.640E-12 1.687E-10 6.046E-10
ETOT 28 118.39088554058 -1.080E-12 8.510E-11 1.306E-10
ETOT 29 118.39088554057 -5.514E-12 7.496E-11 1.765E-11
ETOT 30 118.39088554058 1.398E-11 3.793E-11 6.470E-12
ETOT 31 118.39088554058 -1.307E-12 3.335E-11 2.344E-12
ETOT 32 118.39088554059 7.105E-12 1.691E-11 9.058E-13
ETOT 33 118.39088554059 -1.933E-12 1.485E-11 1.021E-12
ETOT 34 118.39088554058 -1.000E-11 7.539E-12 3.807E-13
ETOT 35 118.39088554058 5.116E-13 6.615E-12 9.889E-14
ETOT 36 118.39088554059 9.607E-12 3.362E-12 2.320E-14
ETOT 37 118.39088554059 -2.387E-12 2.948E-12 1.148E-14
ETOT 38 118.39088554058 -1.535E-12 1.500E-12 7.044E-15
At SCF step 38 vres2 = 7.04E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 9.3719E-14; max= 1.4995E-12
0.0000 0.0000 0.0000 1 1.49950E-12 kpt; spin; max resid(k); each
band:
2.73E-26 1.58E-26 2.51E-26 8.85E-27 2.23E-26 5.61E-27 6.47E-27 5.77E-27
3.06E-27 9.02E-27 1.09E-26 1.90E-26 4.21E-27 1.05E-26 4.96E-26 1.50E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.68022879E+02 eigvalue= 7.99585280E+01 local=
-2.13906573E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.89610358E+02 Hartree= 1.21756790E+02 xc=
-6.54858160E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.02923269E+00 enl0= 4.30137590E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.94805179E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.03509999E+02 fr.nonlo= 0.00000000E+00 Ewald=
4.09686065E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1183908855E+03 Ha. Also 2DEtotal= 0.322157977751E+04 eV
(2DErelax= -3.9480517919E+02 Ha. 2DEnonrelax= 5.1319606473E+02 Ha)
( non-var. 2DEtotal : 1.1839088554E+02 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 8 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 54.893380038187 -3.079E+02 4.852E-01 4.011E+05
ETOT 2 28.941618793319 -2.595E+01 1.548E-01 7.677E+04
ETOT 3 24.311910416562 -4.630E+00 1.894E-02 3.003E+04
ETOT 4 20.496472077434 -3.815E+00 9.079E-03 1.049E+04
ETOT 5 19.702393333152 -7.941E-01 2.573E-03 7.585E+02
ETOT 6 19.635613314505 -6.678E-02 1.086E-04 2.691E+02
ETOT 7 19.631170378762 -4.443E-03 7.387E-06 2.970E+02
ETOT 8 19.630384382827 -7.860E-04 5.635E-06 8.348E+01
ETOT 9 19.630076795415 -3.076E-04 1.339E-06 2.933E+01
ETOT 10 19.629991885063 -8.491E-05 2.992E-07 2.426E+00
ETOT 11 19.629990329933 -1.555E-06 9.607E-09 6.000E-01
ETOT 12 19.629989455061 -8.749E-07 3.564E-09 1.460E-01
ETOT 13 19.629989130201 -3.249E-07 3.399E-09 1.081E-02
ETOT 14 19.629989115222 -1.498E-08 2.001E-09 6.843E-05
ETOT 15 19.629989115050 -1.720E-10 1.475E-09 9.984E-05
ETOT 16 19.629989114585 -4.650E-10 9.560E-10 2.514E-05
ETOT 17 19.629989114501 -8.362E-11 6.556E-10 1.435E-05
ETOT 18 19.629989114443 -5.844E-11 4.455E-10 3.417E-06
ETOT 19 19.629989114437 -5.627E-12 3.047E-10 6.693E-07
ETOT 20 19.629989114423 -1.450E-11 2.098E-10 8.156E-08
ETOT 21 19.629989114442 1.938E-11 1.418E-10 2.679E-08
ETOT 22 19.629989114428 -1.364E-11 9.787E-11 6.764E-09
ETOT 23 19.629989114428 -5.684E-14 6.611E-11 1.041E-09
ETOT 24 19.629989114439 1.091E-11 4.573E-11 6.567E-11
ETOT 25 19.629989114419 -2.012E-11 3.088E-11 5.383E-11
ETOT 26 19.629989114419 5.684E-14 2.138E-11 1.525E-11
ETOT 27 19.629989114425 5.343E-12 1.444E-11 2.401E-12
ETOT 28 19.629989114428 3.240E-12 1.000E-11 5.244E-13
ETOT 29 19.629989114427 -6.253E-13 6.768E-12 5.683E-13
ETOT 30 19.629989114432 5.230E-12 4.685E-12 1.485E-13
ETOT 31 19.629989114430 -1.933E-12 3.176E-12 6.044E-14
ETOT 32 19.629989114432 1.592E-12 2.197E-12 3.028E-14
ETOT 33 19.629989114429 -2.842E-12 1.492E-12 7.549E-15
At SCF step 33 vres2 = 7.55E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 9.3263E-14; max= 1.4922E-12
0.0000 0.0000 0.0000 1 1.49221E-12 kpt; spin; max resid(k); each
band:
2.71E-24 3.91E-24 2.51E-24 2.74E-24 4.89E-24 4.26E-24 1.56E-24 2.33E-24
4.35E-24 4.77E-24 1.22E-24 7.08E-24 3.80E-24 1.34E-22 1.84E-22 1.49E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.12976207E+02 eigvalue= 6.43615030E+01 local=
-1.64089618E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.86406194E+02 Hartree= 7.95170170E+01 xc=
-5.07543034E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.02610812E-03 enl0= 1.18926520E+00 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.43203097E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.34590321E+02 fr.nonlo= 0.00000000E+00 Ewald=
-1.71757235E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1962998911E+02 Ha. Also 2DEtotal= 0.534159159931E+03 eV
(2DErelax= -3.4320309683E+02 Ha. 2DEnonrelax= 3.6283308595E+02 Ha)
( non-var. 2DEtotal : 1.9629989114E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 8 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.6578326341678 -8.175E+01 1.306E-01 2.720E+04
ETOT 2 2.3872391620703 -4.271E+00 4.641E-03 2.556E+03
ETOT 3 2.2020478843223 -1.852E-01 1.185E-03 1.636E+03
ETOT 4 2.0941985498985 -1.078E-01 3.133E-04 3.242E+02
ETOT 5 2.0800868337155 -1.411E-02 2.049E-04 4.186E+01
ETOT 6 2.0796303713924 -4.565E-04 7.609E-05 7.308E+00
ETOT 7 2.0795764965725 -5.387E-05 6.765E-05 6.221E+00
ETOT 8 2.0795442886939 -3.221E-05 2.086E-05 1.908E+00
ETOT 9 2.0795395628750 -4.726E-06 2.367E-05 5.790E-01
ETOT 10 2.0795374228883 -2.140E-06 8.339E-06 1.571E-01
ETOT 11 2.0795369409166 -4.820E-07 9.777E-06 2.250E-02
ETOT 12 2.0795368698670 -7.105E-08 3.506E-06 8.700E-04
ETOT 13 2.0795368682096 -1.657E-09 4.099E-06 2.681E-04
ETOT 14 2.0795368679561 -2.535E-10 1.493E-06 3.873E-04
ETOT 15 2.0795368675990 -3.571E-10 1.720E-06 1.138E-04
ETOT 16 2.0795368674607 -1.383E-10 6.329E-07 2.756E-06
ETOT 17 2.0795368674463 -1.442E-11 7.263E-07 6.495E-07
ETOT 18 2.0795368674527 6.423E-12 2.681E-07 2.631E-07
ETOT 19 2.0795368674470 -5.755E-12 3.087E-07 7.844E-08
ETOT 20 2.0795368674562 9.209E-12 1.140E-07 3.485E-08
ETOT 21 2.0795368674544 -1.776E-12 1.320E-07 1.063E-08
ETOT 22 2.0795368674511 -3.368E-12 4.873E-08 2.012E-09
ETOT 23 2.0795368674546 3.539E-12 5.674E-08 2.665E-10
ETOT 24 2.0795368674509 -3.624E-12 2.094E-08 2.581E-10
ETOT 25 2.0795368674534 2.416E-12 2.446E-08 8.013E-11
ETOT 26 2.0795368674542 8.811E-13 9.029E-09 4.397E-11
ETOT 27 2.0795368674542 -1.421E-14 1.055E-08 1.435E-11
ETOT 28 2.0795368674530 -1.251E-12 3.899E-09 5.647E-12
ETOT 29 2.0795368674517 -1.307E-12 4.558E-09 1.656E-12
ETOT 30 2.0795368674523 6.395E-13 1.685E-09 8.665E-14
ETOT 31 2.0795368674526 2.984E-13 1.969E-09 2.119E-14
ETOT 32 2.0795368674530 3.695E-13 7.289E-10 1.194E-14
ETOT 33 2.0795368674529 -1.137E-13 8.512E-10 8.707E-15
At SCF step 33 vres2 = 8.71E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.3199E-11; max= 8.5119E-10
0.0000 0.0000 0.0000 1 8.51192E-10 kpt; spin; max resid(k); each
band:
2.59E-24 9.16E-25 1.47E-24 1.79E-24 9.16E-25 1.20E-24 4.70E-25 9.20E-25
7.92E-25 1.46E-24 5.24E-24 3.80E-24 1.67E-24 2.58E-23 3.51E-23 8.51E-10
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.08781670E+02 eigvalue= 1.75450613E+01 local=
-4.62568276E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.72656110E+02 Hartree= 2.01614820E+01 xc=
-1.30220995E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.58368288E-03 enl0= -8.82814989E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.63280550E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.38247535E+02 fr.nonlo= 0.00000000E+00 Ewald=
-4.98399433E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2079536867E+01 Ha. Also 2DEtotal= 0.565870749947E+02 eV
(2DErelax= -8.6328055039E+01 Ha. 2DEnonrelax= 8.8407591907E+01 Ha)
( non-var. 2DEtotal : 2.0795368675E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 9 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 111.26588567548 -2.893E+02 4.505E-01 5.809E+05
ETOT 2 64.608210019649 -4.666E+01 3.171E-01 2.005E+05
ETOT 3 50.273542300699 -1.433E+01 4.742E-02 6.711E+04
ETOT 4 45.606603422966 -4.667E+00 1.524E-02 1.440E+04
ETOT 5 44.502119430747 -1.104E+00 4.091E-03 2.106E+03
ETOT 6 44.370536242924 -1.316E-01 1.870E-04 2.876E+02
ETOT 7 44.364970656080 -5.566E-03 4.458E-05 1.005E+02
ETOT 8 44.364134545359 -8.361E-04 3.638E-06 1.317E+02
ETOT 9 44.362608313006 -1.526E-03 3.522E-06 4.478E+01
ETOT 10 44.362155692495 -4.526E-04 1.505E-06 1.275E+01
ETOT 11 44.362002522652 -1.532E-04 4.734E-07 3.949E+00
ETOT 12 44.361969357874 -3.316E-05 8.230E-08 2.193E+00
ETOT 13 44.361954764077 -1.459E-05 4.407E-08 6.743E-01
ETOT 14 44.361951207656 -3.556E-06 1.693E-08 1.002E-01
ETOT 15 44.361950458734 -7.489E-07 1.074E-08 1.475E-02
ETOT 16 44.361950418250 -4.048E-08 7.929E-09 3.296E-03
ETOT 17 44.361950390162 -2.809E-08 4.764E-09 1.194E-03
ETOT 18 44.361950379694 -1.047E-08 3.277E-09 1.319E-04
ETOT 19 44.361950379019 -6.752E-10 2.229E-09 2.982E-05
ETOT 20 44.361950378901 -1.174E-10 1.609E-09 9.233E-06
ETOT 21 44.361950378884 -1.683E-11 1.055E-09 2.975E-06
ETOT 22 44.361950378880 -4.377E-12 7.544E-10 6.978E-07
ETOT 23 44.361950378868 -1.234E-11 4.860E-10 8.303E-08
ETOT 24 44.361950378868 5.684E-14 3.531E-10 7.121E-08
ETOT 25 44.361950378870 2.274E-12 2.282E-10 2.348E-08
ETOT 26 44.361950378881 1.108E-11 1.654E-10 6.459E-09
ETOT 27 44.361950378874 -6.594E-12 1.070E-10 2.067E-09
ETOT 28 44.361950378885 1.006E-11 7.754E-11 2.414E-10
ETOT 29 44.361950378862 -2.240E-11 5.033E-11 5.351E-11
ETOT 30 44.361950378896 3.394E-11 3.637E-11 2.143E-11
ETOT 31 44.361950378876 -2.012E-11 2.367E-11 7.314E-12
ETOT 32 44.361950378869 -7.049E-12 1.708E-11 6.595E-12
ETOT 33 44.361950378876 6.821E-12 1.114E-11 2.292E-12
ETOT 34 44.361950378870 -6.082E-12 8.028E-12 5.364E-13
ETOT 35 44.361950378867 -3.013E-12 5.246E-12 1.304E-13
ETOT 36 44.361950378862 -4.377E-12 3.777E-12 1.183E-13
ETOT 37 44.361950378867 4.604E-12 2.472E-12 4.759E-14
ETOT 38 44.361950378866 -6.253E-13 1.778E-12 1.180E-14
ETOT 39 44.361950378869 2.899E-12 1.165E-12 6.372E-15
At SCF step 39 vres2 = 6.37E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.2829E-14; max= 1.1653E-12
0.0000 0.0000 0.0000 1 1.16526E-12 kpt; spin; max resid(k); each
band:
8.74E-26 6.19E-26 6.79E-26 2.60E-26 4.81E-26 2.78E-26 2.10E-26 2.06E-26
3.51E-26 3.16E-26 3.69E-26 3.06E-26 3.68E-26 1.10E-24 9.89E-25 1.17E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.27071825E+02 eigvalue= 6.83652749E+01 local=
-1.76799142E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.12324101E+02 Hartree= 9.00687656E+01 xc=
-5.44488037E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.12180828E-01 enl0= 9.91949490E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.56162050E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.26945272E+02 fr.nonlo= 0.00000000E+00 Ewald=
-2.64212709E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4436195038E+02 Ha. Also 2DEtotal= 0.120715004013E+04 eV
(2DErelax= -3.5616205026E+02 Ha. 2DEnonrelax= 4.0052400064E+02 Ha)
( non-var. 2DEtotal : 4.4361950379E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 9 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 227.80751660188 -2.480E+02 5.750E-01 1.705E+06
ETOT 2 129.42613826905 -9.838E+01 5.456E-01 4.052E+05
ETOT 3 101.87229569045 -2.755E+01 8.098E-02 2.014E+05
ETOT 4 95.516812625825 -6.355E+00 2.627E-02 3.233E+04
ETOT 5 93.995957261562 -1.521E+00 3.493E-03 7.059E+03
ETOT 6 93.832973339991 -1.630E-01 2.126E-04 7.474E+02
ETOT 7 93.832104680327 -8.687E-04 7.523E-06 7.345E+02
ETOT 8 93.824070737297 -8.034E-03 3.506E-05 2.347E+02
ETOT 9 93.822259047477 -1.812E-03 4.128E-06 1.639E+02
ETOT 10 93.821194000863 -1.065E-03 2.647E-06 5.988E+01
ETOT 11 93.820979838269 -2.142E-04 6.369E-07 2.892E+01
ETOT 12 93.820895468263 -8.437E-05 1.088E-07 9.930E+00
ETOT 13 93.820871482565 -2.399E-05 6.273E-08 7.103E-01
ETOT 14 93.820870042223 -1.440E-06 3.516E-08 1.213E-01
ETOT 15 93.820869855738 -1.865E-07 1.366E-08 3.911E-02
ETOT 16 93.820869843883 -1.186E-08 1.648E-08 4.140E-02
ETOT 17 93.820869794409 -4.947E-08 5.562E-09 1.472E-02
ETOT 18 93.820869771402 -2.301E-08 4.188E-09 4.211E-04
ETOT 19 93.820869770906 -4.965E-10 2.247E-09 5.730E-05
ETOT 20 93.820869770876 -3.001E-11 2.025E-09 9.930E-06
ETOT 21 93.820869770853 -2.268E-11 9.628E-10 3.410E-06
ETOT 22 93.820869770864 1.114E-11 8.466E-10 2.710E-07
ETOT 23 93.820869770845 -1.859E-11 4.144E-10 3.318E-08
ETOT 24 93.820869770862 1.654E-11 3.848E-10 2.495E-08
ETOT 25 93.820869770852 -1.023E-11 1.816E-10 8.501E-09
ETOT 26 93.820869770831 -2.069E-11 1.708E-10 8.185E-10
ETOT 27 93.820869770833 2.103E-12 7.983E-11 1.527E-10
ETOT 28 93.820869770851 1.791E-11 7.607E-11 2.171E-11
ETOT 29 93.820869770839 -1.211E-11 3.527E-11 7.862E-12
ETOT 30 93.820869770852 1.359E-11 3.380E-11 7.443E-13
ETOT 31 93.820869770837 -1.512E-11 1.560E-11 4.253E-14
ETOT 32 93.820869770845 7.276E-12 1.504E-11 2.665E-14
ETOT 33 93.820869770847 2.728E-12 6.912E-12 9.278E-15
At SCF step 33 vres2 = 9.28E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.3202E-13; max= 6.9123E-12
0.0000 0.0000 0.0000 1 6.91226E-12 kpt; spin; max resid(k); each
band:
1.64E-23 1.01E-23 1.02E-23 1.00E-23 4.23E-24 3.07E-24 5.44E-24 6.26E-24
3.86E-24 4.23E-24 2.30E-23 4.11E-24 5.78E-24 4.43E-23 4.26E-23 6.91E-12
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.54884902E+02 eigvalue= 7.63138855E+01 local=
-2.02021582E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.63947070E+02 Hartree= 1.11186511E+02 xc=
-6.18288646E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.79633196E+00 enl0= 6.42350038E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.81973535E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.11432259E+02 fr.nonlo= 0.00000000E+00 Ewald=
2.64362146E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.9382086977E+02 Ha. Also 2DEtotal= 0.255299565826E+04 eV
(2DErelax= -3.8197353505E+02 Ha. 2DEnonrelax= 4.7579440482E+02 Ha)
( non-var. 2DEtotal : 9.3820869771E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 9 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.6619867174648 -8.177E+01 8.724E-02 2.763E+04
ETOT 2 2.5858645706273 -4.076E+00 3.443E-03 3.434E+03
ETOT 3 2.2057711873136 -3.801E-01 1.184E-03 2.465E+03
ETOT 4 2.1026403637733 -1.031E-01 3.354E-04 6.359E+02
ETOT 5 2.0834164274894 -1.922E-02 1.670E-04 8.077E+01
ETOT 6 2.0827872621169 -6.292E-04 1.079E-04 1.426E+01
ETOT 7 2.0827640702240 -2.319E-05 6.425E-05 9.911E+00
ETOT 8 2.0827368906004 -2.718E-05 3.692E-05 3.324E+00
ETOT 9 2.0827292898263 -7.601E-06 2.478E-05 2.571E-01
ETOT 10 2.0827286871123 -6.027E-07 1.484E-05 1.565E-02
ETOT 11 2.0827286666125 -2.050E-08 1.144E-05 1.472E-02
ETOT 12 2.0827286203951 -4.622E-08 6.795E-06 4.487E-03
ETOT 13 2.0827286186251 -1.770E-09 5.208E-06 5.853E-03
ETOT 14 2.0827286064933 -1.213E-08 3.093E-06 1.833E-03
ETOT 15 2.0827286011782 -5.315E-09 2.392E-06 7.777E-05
ETOT 16 2.0827286009977 -1.805E-10 1.400E-06 5.331E-06
ETOT 17 2.0827286009954 -2.316E-12 1.103E-06 3.303E-06
ETOT 18 2.0827286009885 -6.850E-12 6.380E-07 1.050E-06
ETOT 19 2.0827286009835 -5.031E-12 5.118E-07 3.671E-07
ETOT 20 2.0827286009815 -1.961E-12 2.954E-07 1.137E-07
ETOT 21 2.0827286009851 3.610E-12 2.376E-07 2.775E-08
ETOT 22 2.0827286009844 -7.105E-13 1.372E-07 2.085E-09
ETOT 23 2.0827286009884 3.936E-12 1.103E-07 6.858E-10
ETOT 24 2.0827286009873 -1.108E-12 6.374E-08 1.984E-10
ETOT 25 2.0827286009870 -2.416E-13 5.125E-08 1.563E-11
ETOT 26 2.0827286009863 -6.679E-13 2.963E-08 2.081E-12
ETOT 27 2.0827286009873 9.805E-13 2.381E-08 1.930E-12
ETOT 28 2.0827286009884 1.052E-12 1.378E-08 6.459E-13
ETOT 29 2.0827286009867 -1.691E-12 1.107E-08 4.740E-13
ETOT 30 2.0827286009865 -1.705E-13 6.409E-09 1.625E-13
ETOT 31 2.0827286009861 -4.263E-13 5.145E-09 9.980E-14
ETOT 32 2.0827286009853 -8.384E-13 2.981E-09 1.094E-14
ETOT 33 2.0827286009859 6.395E-13 2.392E-09 5.318E-15
At SCF step 33 vres2 = 5.32E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4952E-10; max= 2.3923E-09
0.0000 0.0000 0.0000 1 2.39234E-09 kpt; spin; max resid(k); each
band:
1.13E-24 2.52E-24 1.90E-24 1.52E-24 1.10E-24 1.14E-24 1.68E-24 8.40E-25
1.53E-24 1.06E-24 1.38E-24 1.54E-24 2.15E-24 3.37E-23 2.77E-23 2.39E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.08812337E+02 eigvalue= 1.75478004E+01 local=
-4.62738850E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.72694812E+02 Hartree= 2.01680607E+01 xc=
-1.30247686E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.88530232E-03 enl0= -8.84023241E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.63474061E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.38273089E+02 fr.nonlo= 0.00000000E+00 Ewald=
-4.98429546E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2082728601E+01 Ha. Also 2DEtotal= 0.566739264796E+02 eV
(2DErelax= -8.6347406051E+01 Ha. 2DEnonrelax= 8.8430134652E+01 Ha)
( non-var. 2DEtotal : 2.0827286010E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 10 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 111.75759614488 -2.889E+02 4.511E-01 6.025E+05
ETOT 2 62.956174919864 -4.880E+01 2.325E-01 2.457E+05
ETOT 3 50.313066128199 -1.264E+01 3.012E-02 1.333E+05
ETOT 4 45.625225557061 -4.688E+00 1.754E-02 4.322E+04
ETOT 5 44.552443000244 -1.073E+00 4.039E-03 7.875E+03
ETOT 6 44.427314056063 -1.251E-01 2.247E-04 6.725E+02
ETOT 7 44.421638322063 -5.676E-03 3.489E-05 1.337E+02
ETOT 8 44.421219864722 -4.185E-04 1.703E-06 1.769E+02
ETOT 9 44.419718827115 -1.501E-03 4.044E-06 6.008E+01
ETOT 10 44.419240047887 -4.788E-04 1.245E-06 1.198E+01
ETOT 11 44.419109036940 -1.310E-04 3.799E-07 3.535E+00
ETOT 12 44.419074083046 -3.495E-05 9.170E-08 8.306E-01
ETOT 13 44.419071221139 -2.862E-06 4.437E-08 1.815E-01
ETOT 14 44.419070838914 -3.822E-07 1.059E-08 1.868E-01
ETOT 15 44.419070513066 -3.258E-07 1.138E-08 6.194E-02
ETOT 16 44.419070455627 -5.744E-08 4.659E-09 3.056E-02
ETOT 17 44.419070407565 -4.806E-08 6.997E-09 1.057E-02
ETOT 18 44.419070389145 -1.842E-08 1.721E-09 5.073E-03
ETOT 19 44.419070384639 -4.506E-09 1.599E-09 1.644E-03
ETOT 20 44.419070383175 -1.464E-09 6.968E-10 4.653E-04
ETOT 21 44.419070382902 -2.734E-10 7.866E-10 7.900E-05
ETOT 22 44.419070382873 -2.865E-11 2.856E-10 3.321E-05
ETOT 23 44.419070382855 -1.825E-11 3.200E-10 1.154E-05
ETOT 24 44.419070382859 3.865E-12 1.180E-10 3.116E-06
ETOT 25 44.419070382887 2.763E-11 1.388E-10 4.867E-07
ETOT 26 44.419070382886 -3.411E-13 4.913E-11 2.867E-07
ETOT 27 44.419070382868 -1.842E-11 5.822E-11 1.004E-07
ETOT 28 44.419070382874 5.684E-12 2.060E-11 1.566E-08
ETOT 29 44.419070382869 -5.002E-12 2.471E-11 1.688E-09
ETOT 30 44.419070382843 -2.512E-11 8.664E-12 1.100E-09
ETOT 31 44.419070382863 1.950E-11 1.044E-11 4.001E-10
ETOT 32 44.419070382862 -9.095E-13 3.651E-12 6.323E-11
ETOT 33 44.419070382852 -1.046E-11 4.423E-12 9.322E-12
ETOT 34 44.419070382850 -1.251E-12 1.542E-12 5.783E-12
ETOT 35 44.419070382854 3.581E-12 1.872E-12 2.490E-12
ETOT 36 44.419070382855 8.527E-13 6.523E-13 5.804E-13
ETOT 37 44.419070382850 -4.832E-12 7.941E-13 7.742E-14
ETOT 38 44.419070382848 -2.444E-12 2.763E-13 4.728E-14
ETOT 39 44.419070382849 1.535E-12 3.368E-13 6.184E-14
ETOT 40 44.419070382849 1.705E-13 1.172E-13 1.585E-14
ETOT 41 44.419070382849 -5.684E-13 1.430E-13 3.999E-15
At SCF step 41 vres2 = 4.00E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.9394E-15; max= 1.4303E-13
0.0000 0.0000 0.0000 1 1.43030E-13 kpt; spin; max resid(k); each
band:
4.26E-26 3.07E-26 4.02E-26 2.33E-26 2.87E-26 1.37E-26 1.99E-26 1.62E-26
2.48E-26 2.03E-26 1.14E-26 2.51E-26 2.80E-26 7.25E-25 6.99E-25 1.43E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.27184213E+02 eigvalue= 6.83800824E+01 local=
-1.76864908E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.12498914E+02 Hartree= 9.01081510E+01 xc=
-5.44636482E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.13159207E-01 enl0= 9.92407098E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.56249457E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.26894410E+02 fr.nonlo= 0.00000000E+00 Ewald=
-2.62258830E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4441907038E+02 Ha. Also 2DEtotal= 0.120870435446E+04 eV
(2DErelax= -3.5624945677E+02 Ha. 2DEnonrelax= 4.0066852715E+02 Ha)
( non-var. 2DEtotal : 4.4419070383E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 10 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 227.82541998417 -2.481E+02 5.756E-01 1.650E+06
ETOT 2 117.17377736120 -1.107E+02 3.337E-01 3.484E+05
ETOT 3 101.84329315855 -1.533E+01 3.393E-02 2.497E+05
ETOT 4 95.393977699661 -6.449E+00 2.123E-02 5.570E+04
ETOT 5 94.043494933486 -1.350E+00 3.266E-03 1.337E+04
ETOT 6 93.875751472761 -1.677E-01 2.652E-04 1.025E+03
ETOT 7 93.874896063163 -8.554E-04 6.050E-06 8.266E+02
ETOT 8 93.866972585899 -7.923E-03 2.704E-05 2.801E+02
ETOT 9 93.864531553491 -2.441E-03 7.150E-06 6.991E+01
ETOT 10 93.864341310441 -1.902E-04 1.543E-07 1.729E+01
ETOT 11 93.864312978731 -2.833E-05 7.218E-08 6.368E+00
ETOT 12 93.864307984850 -4.994E-06 5.248E-08 1.993E+00
ETOT 13 93.864302452836 -5.532E-06 4.559E-08 7.212E-01
ETOT 14 93.864299972154 -2.481E-06 2.749E-08 9.306E-02
ETOT 15 93.864299694493 -2.777E-07 4.603E-08 3.139E-02
ETOT 16 93.864299633060 -6.143E-08 6.687E-09 9.613E-03
ETOT 17 93.864299622157 -1.090E-08 1.547E-08 5.730E-04
ETOT 18 93.864299621991 -1.659E-10 2.405E-09 8.635E-04
ETOT 19 93.864299622050 5.900E-11 5.931E-09 1.040E-03
ETOT 20 93.864299621202 -8.484E-10 8.731E-10 2.968E-04
ETOT 21 93.864299620996 -2.065E-10 1.891E-09 1.804E-04
ETOT 22 93.864299620914 -8.123E-11 3.310E-10 6.354E-05
ETOT 23 93.864299620884 -3.064E-11 6.859E-10 1.087E-05
ETOT 24 93.864299620880 -4.036E-12 1.264E-10 2.122E-06
ETOT 25 93.864299620863 -1.711E-11 2.563E-10 8.610E-07
ETOT 26 93.864299620868 5.002E-12 4.817E-11 3.139E-07
ETOT 27 93.864299620870 2.103E-12 9.572E-11 4.673E-08
ETOT 28 93.864299620877 6.935E-12 1.837E-11 7.376E-09
ETOT 29 93.864299620860 -1.683E-11 3.593E-11 1.936E-09
ETOT 30 93.864299620881 2.098E-11 7.032E-12 7.240E-10
ETOT 31 93.864299620883 2.501E-12 1.354E-11 6.319E-11
ETOT 32 93.864299620887 3.752E-12 2.697E-12 1.300E-11
ETOT 33 93.864299620881 -5.571E-12 5.127E-12 5.545E-12
ETOT 34 93.864299620882 6.253E-13 1.037E-12 1.953E-12
ETOT 35 93.864299620885 3.070E-12 1.949E-12 3.534E-13
ETOT 36 93.864299620891 5.912E-12 3.994E-13 9.604E-14
ETOT 37 93.864299620887 -4.150E-12 7.435E-13 4.421E-14
ETOT 38 93.864299620889 1.990E-12 1.540E-13 1.508E-14
ETOT 39 93.864299620889 0.000E+00 2.845E-13 4.179E-15
At SCF step 39 vres2 = 4.18E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.7779E-14; max= 2.8447E-13
0.0000 0.0000 0.0000 1 2.84467E-13 kpt; spin; max resid(k); each
band:
2.13E-24 2.09E-24 2.11E-24 3.11E-24 2.09E-24 2.05E-24 1.31E-24 1.90E-24
1.88E-24 2.16E-24 1.71E-24 1.83E-24 3.08E-24 3.80E-23 3.63E-23 2.84E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.54988447E+02 eigvalue= 7.63236265E+01 local=
-2.02078933E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.64076156E+02 Hartree= 1.11206917E+02 xc=
-6.18381728E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.79366757E+00 enl0= 6.42525676E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.82038078E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.11637369E+02 fr.nonlo= 0.00000000E+00 Ewald=
2.64265008E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.9386429962E+02 Ha. Also 2DEtotal= 0.255417744456E+04 eV
(2DErelax= -3.8203807784E+02 Ha. 2DEnonrelax= 4.7590237746E+02 Ha)
( non-var. 2DEtotal : 9.3864299621E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 10 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.6616420522379 -8.178E+01 1.110E-01 2.840E+04
ETOT 2 2.7020822703052 -3.960E+00 2.919E-03 1.262E+04
ETOT 3 2.2027971358546 -4.993E-01 1.126E-03 2.058E+04
ETOT 4 2.1023669358346 -1.004E-01 3.221E-04 1.003E+04
ETOT 5 2.0801468560356 -2.222E-02 1.527E-04 1.649E+03
ETOT 6 2.0794081264702 -7.387E-04 1.129E-04 4.097E+02
ETOT 7 2.0793888445207 -1.928E-05 6.005E-05 2.743E+02
ETOT 8 2.0793624010930 -2.644E-05 4.068E-05 1.028E+02
ETOT 9 2.0793551436509 -7.257E-06 2.395E-05 8.022E+00
ETOT 10 2.0793545927611 -5.509E-07 1.639E-05 3.012E-01
ETOT 11 2.0793545647745 -2.799E-08 1.109E-05 1.087E-01
ETOT 12 2.0793545332140 -3.156E-08 7.537E-06 3.852E-02
ETOT 13 2.0793545313593 -1.855E-09 5.057E-06 6.954E-02
ETOT 14 2.0793545240919 -7.267E-09 3.448E-06 2.478E-02
ETOT 15 2.0793545212869 -2.805E-09 2.331E-06 3.011E-03
ETOT 16 2.0793545211318 -1.551E-10 1.572E-06 3.826E-04
ETOT 17 2.0793545211223 -9.521E-12 1.081E-06 6.118E-05
ETOT 18 2.0793545211134 -8.882E-12 7.195E-07 2.020E-05
ETOT 19 2.0793545211117 -1.734E-12 5.048E-07 9.516E-07
ETOT 20 2.0793545211157 3.979E-12 3.352E-07 1.133E-07
ETOT 21 2.0793545211134 -2.260E-12 2.361E-07 3.706E-08
ETOT 22 2.0793545211123 -1.108E-12 1.569E-07 4.162E-08
ETOT 23 2.0793545211135 1.180E-12 1.104E-07 1.343E-08
ETOT 24 2.0793545211120 -1.492E-12 7.351E-08 3.831E-10
ETOT 25 2.0793545211113 -6.963E-13 5.167E-08 8.320E-11
ETOT 26 2.0793545211137 2.416E-12 3.446E-08 3.333E-11
ETOT 27 2.0793545211116 -2.089E-12 2.418E-08 1.115E-11
ETOT 28 2.0793545211095 -2.117E-12 1.616E-08 3.027E-12
ETOT 29 2.0793545211118 2.231E-12 1.132E-08 1.879E-13
ETOT 30 2.0793545211119 1.279E-13 7.576E-09 8.151E-14
ETOT 31 2.0793545211112 -7.105E-13 5.301E-09 5.211E-14
ETOT 32 2.0793545211113 1.279E-13 3.554E-09 1.633E-15
At SCF step 32 vres2 = 1.63E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.2210E-10; max= 3.5536E-09
0.0000 0.0000 0.0000 1 3.55359E-09 kpt; spin; max resid(k); each
band:
2.18E-25 1.13E-25 1.99E-25 2.30E-25 1.81E-25 2.58E-25 1.13E-25 1.73E-25
2.76E-25 2.22E-25 1.26E-24 2.43E-25 3.65E-25 7.45E-24 7.04E-24 3.55E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.08837489E+02 eigvalue= 1.75509504E+01 local=
-4.62882483E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.72728169E+02 Hartree= 2.01739125E+01 xc=
-1.30270156E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.88035475E-03 enl0= -8.84884300E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.63640844E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.38310956E+02 fr.nonlo= 0.00000000E+00 Ewald=
-4.98675171E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2079354521E+01 Ha. Also 2DEtotal= 0.565821130985E+02 eV
(2DErelax= -8.6364084387E+01 Ha. 2DEnonrelax= 8.8443438908E+01 Ha)
( non-var. 2DEtotal : 2.0793545211E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 11 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 111.37586390261 -2.890E+02 4.491E-01 5.857E+05
ETOT 2 60.673673454602 -5.070E+01 2.903E-01 1.684E+05
ETOT 3 50.250830038489 -1.042E+01 3.629E-02 6.421E+04
ETOT 4 45.535257557630 -4.716E+00 1.363E-02 1.345E+04
ETOT 5 44.499250903834 -1.036E+00 3.641E-03 1.804E+03
ETOT 6 44.376890272056 -1.224E-01 1.670E-04 5.433E+02
ETOT 7 44.371072081351 -5.818E-03 3.570E-05 2.576E+02
ETOT 8 44.370845278293 -2.268E-04 1.498E-06 3.268E+02
ETOT 9 44.369264753337 -1.581E-03 3.731E-06 1.204E+02
ETOT 10 44.368757164914 -5.076E-04 1.720E-06 4.344E+01
ETOT 11 44.368625887916 -1.313E-04 4.042E-07 1.473E+01
ETOT 12 44.368587679540 -3.821E-05 7.884E-08 3.082E+00
ETOT 13 44.368584360992 -3.319E-06 4.600E-08 5.085E-01
ETOT 14 44.368584122928 -2.381E-07 1.183E-08 4.261E-01
ETOT 15 44.368583770600 -3.523E-07 1.294E-08 1.458E-01
ETOT 16 44.368583702670 -6.793E-08 5.649E-09 6.377E-02
ETOT 17 44.368583646166 -5.650E-08 8.787E-09 2.190E-02
ETOT 18 44.368583625284 -2.088E-08 2.161E-09 8.207E-03
ETOT 19 44.368583620531 -4.753E-09 1.967E-09 2.765E-03
ETOT 20 44.368583618794 -1.737E-09 7.979E-10 7.385E-04
ETOT 21 44.368583618508 -2.859E-10 9.566E-10 1.097E-04
ETOT 22 44.368583618409 -9.953E-11 3.096E-10 3.795E-05
ETOT 23 44.368583618410 1.023E-12 3.774E-10 1.324E-05
ETOT 24 44.368583618393 -1.666E-11 1.228E-10 2.866E-06
ETOT 25 44.368583618397 4.434E-12 1.596E-10 4.023E-07
ETOT 26 44.368583618394 -3.752E-12 4.953E-11 1.980E-07
ETOT 27 44.368583618398 4.604E-12 6.515E-11 7.213E-08
ETOT 28 44.368583618428 3.001E-11 2.019E-11 1.150E-08
ETOT 29 44.368583618410 -1.819E-11 2.693E-11 1.068E-09
ETOT 30 44.368583618411 5.116E-13 8.278E-12 6.353E-10
ETOT 31 44.368583618422 1.097E-11 1.109E-11 2.366E-10
ETOT 32 44.368583618412 -9.379E-12 3.401E-12 4.238E-11
ETOT 33 44.368583618418 5.855E-12 4.577E-12 6.307E-12
ETOT 34 44.368583618424 5.684E-12 1.403E-12 4.255E-12
ETOT 35 44.368583618424 1.137E-13 1.891E-12 1.653E-12
ETOT 36 44.368583618415 -8.811E-12 5.792E-13 3.731E-13
ETOT 37 44.368583618417 1.876E-12 7.823E-13 8.640E-14
ETOT 38 44.368583618419 1.648E-12 2.397E-13 5.884E-14
ETOT 39 44.368583618420 1.705E-12 3.240E-13 1.881E-14
ETOT 40 44.368583618419 -1.478E-12 9.932E-14 2.338E-14
ETOT 41 44.368583618419 2.842E-13 1.343E-13 3.479E-15
At SCF step 41 vres2 = 3.48E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 8.3959E-15; max= 1.3433E-13
0.0000 0.0000 0.0000 1 1.34334E-13 kpt; spin; max resid(k); each
band:
6.82E-26 3.58E-26 5.28E-26 3.08E-26 3.48E-26 1.51E-26 2.37E-26 1.72E-26
3.14E-26 2.40E-26 1.13E-26 3.06E-26 2.94E-26 8.24E-25 9.00E-25 1.34E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.26888002E+02 eigvalue= 6.83485567E+01 local=
-1.76717701E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.12064163E+02 Hartree= 9.00488343E+01 xc=
-5.44402889E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.13078299E-01 enl0= 9.91600773E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.56032081E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.26347154E+02 fr.nonlo= 0.00000000E+00 Ewald=
-2.59464892E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4436858362E+02 Ha. Also 2DEtotal= 0.120733053976E+04 eV
(2DErelax= -3.5603208128E+02 Ha. 2DEnonrelax= 4.0040066489E+02 Ha)
( non-var. 2DEtotal : 4.4368583618E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 11 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 227.37175072436 -2.479E+02 5.727E-01 1.633E+06
ETOT 2 115.82178379594 -1.115E+02 4.614E-01 3.428E+05
ETOT 3 101.46347509544 -1.436E+01 4.717E-02 2.231E+05
ETOT 4 95.012805514050 -6.451E+00 2.087E-02 5.036E+04
ETOT 5 93.698148284491 -1.315E+00 2.335E-03 1.176E+04
ETOT 6 93.533502155864 -1.646E-01 2.715E-04 1.144E+03
ETOT 7 93.532927565849 -5.746E-04 6.277E-06 8.154E+02
ETOT 8 93.525403854305 -7.524E-03 2.712E-05 2.916E+02
ETOT 9 93.523188355262 -2.215E-03 6.251E-06 6.492E+01
ETOT 10 93.523011260788 -1.771E-04 1.497E-07 1.551E+01
ETOT 11 93.522985225646 -2.604E-05 6.907E-08 5.402E+00
ETOT 12 93.522978776025 -6.450E-06 5.078E-08 9.913E-01
ETOT 13 93.522974454308 -4.322E-06 5.510E-08 3.259E-01
ETOT 14 93.522973280040 -1.174E-06 2.018E-08 4.711E-02
ETOT 15 93.522973090774 -1.893E-07 4.747E-08 1.447E-02
ETOT 16 93.522973033999 -5.677E-08 6.422E-09 5.096E-03
ETOT 17 93.522973022708 -1.129E-08 1.461E-08 3.190E-04
ETOT 18 93.522973022532 -1.765E-10 2.288E-09 8.820E-05
ETOT 19 93.522973022419 -1.124E-10 5.490E-09 2.508E-05
ETOT 20 93.522973022421 1.364E-12 8.196E-10 1.604E-05
ETOT 21 93.522973022426 5.969E-12 1.948E-09 5.153E-06
ETOT 22 93.522973022396 -3.018E-11 3.028E-10 2.446E-06
ETOT 23 93.522973022423 2.632E-11 6.991E-10 7.801E-07
ETOT 24 93.522973022385 -3.718E-11 1.119E-10 1.087E-07
ETOT 25 93.522973022385 -6.821E-13 2.496E-10 2.379E-08
ETOT 26 93.522973022397 1.262E-11 4.158E-11 5.080E-09
ETOT 27 93.522973022410 1.216E-11 8.952E-11 1.613E-09
ETOT 28 93.522973022400 -9.379E-12 1.551E-11 2.828E-10
ETOT 29 93.522973022402 1.592E-12 3.255E-11 4.109E-11
ETOT 30 93.522973022393 -9.209E-12 5.797E-12 1.984E-11
ETOT 31 93.522973022387 -5.514E-12 1.194E-11 6.603E-12
ETOT 32 93.522973022405 1.830E-11 2.170E-12 1.662E-12
ETOT 33 93.522973022402 -3.467E-12 4.409E-12 3.953E-13
ETOT 34 93.522973022403 8.527E-13 8.128E-13 1.670E-13
ETOT 35 93.522973022405 2.728E-12 1.635E-12 6.755E-14
ETOT 36 93.522973022406 1.705E-13 3.047E-13 1.108E-14
ETOT 37 93.522973022404 -1.990E-12 6.085E-13 2.814E-14
ETOT 38 93.522973022406 2.046E-12 1.142E-13 1.933E-14
ETOT 39 93.522973022404 -1.194E-12 2.269E-13 1.035E-14
ETOT 40 93.522973022400 -4.889E-12 4.286E-14 5.143E-15
At SCF step 40 vres2 = 5.14E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.6785E-15; max= 4.2856E-14
0.0000 0.0000 0.0000 1 4.28559E-14 kpt; spin; max resid(k); each
band:
1.37E-26 8.11E-27 1.06E-26 5.49E-27 1.10E-26 9.69E-27 1.03E-26 7.46E-27
1.25E-26 1.03E-26 1.16E-26 8.30E-27 1.30E-26 2.87E-25 1.53E-25 4.29E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.54573865E+02 eigvalue= 7.62512969E+01 local=
-2.01826041E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.63401907E+02 Hartree= 1.11048264E+02 xc=
-6.17740122E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.78821836E+00 enl0= 6.39362586E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.81700953E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.11633650E+02 fr.nonlo= 0.00000000E+00 Ewald=
2.63590276E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.9352297302E+02 Ha. Also 2DEtotal= 0.254488947562E+04 eV
(2DErelax= -3.8170095333E+02 Ha. 2DEnonrelax= 4.7522392636E+02 Ha)
( non-var. 2DEtotal : 9.3522973022E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 11 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.6648807235883 -8.173E+01 8.733E-02 2.933E+04
ETOT 2 2.5686256663963 -4.096E+00 3.555E-03 3.473E+03
ETOT 3 2.2148470428271 -3.538E-01 1.189E-03 2.206E+03
ETOT 4 2.1112819564020 -1.036E-01 3.453E-04 6.215E+02
ETOT 5 2.0927442089929 -1.854E-02 1.729E-04 8.937E+01
ETOT 6 2.0921373862552 -6.068E-04 1.088E-04 1.274E+01
ETOT 7 2.0921083373432 -2.905E-05 6.641E-05 7.981E+00
ETOT 8 2.0920800886981 -2.825E-05 3.644E-05 2.689E+00
ETOT 9 2.0920724788395 -7.610E-06 2.549E-05 1.799E-01
ETOT 10 2.0920718856817 -5.932E-07 1.477E-05 1.142E-02
ETOT 11 2.0920718485368 -3.714E-08 1.172E-05 9.229E-03
ETOT 12 2.0920718170721 -3.146E-08 6.728E-06 2.805E-03
ETOT 13 2.0920718166240 -4.481E-10 5.324E-06 3.303E-03
ETOT 14 2.0920718087647 -7.859E-09 3.044E-06 1.002E-03
ETOT 15 2.0920718052263 -3.538E-09 2.438E-06 4.166E-05
ETOT 16 2.0920718050949 -1.314E-10 1.372E-06 3.139E-06
ETOT 17 2.0920718050952 3.126E-13 1.123E-06 1.748E-06
ETOT 18 2.0920718050862 -8.981E-12 6.276E-07 5.463E-07
ETOT 19 2.0920718050839 -2.288E-12 5.197E-07 3.285E-07
ETOT 20 2.0920718050843 3.411E-13 2.900E-07 1.043E-07
ETOT 21 2.0920718050825 -1.734E-12 2.405E-07 2.176E-08
ETOT 22 2.0920718050826 7.105E-14 1.342E-07 2.664E-09
ETOT 23 2.0920718050835 8.811E-13 1.114E-07 7.433E-10
ETOT 24 2.0920718050827 -7.674E-13 6.217E-08 2.180E-10
ETOT 25 2.0920718050825 -2.416E-13 5.157E-08 1.439E-10
ETOT 26 2.0920718050833 8.669E-13 2.880E-08 4.137E-11
ETOT 27 2.0920718050839 6.253E-13 2.389E-08 6.066E-13
ETOT 28 2.0920718050828 -1.222E-12 1.335E-08 8.192E-14
ETOT 29 2.0920718050834 6.395E-13 1.107E-08 9.692E-14
ETOT 30 2.0920718050832 -2.132E-13 6.188E-09 1.340E-14
ETOT 31 2.0920718050832 -2.842E-14 5.131E-09 3.693E-15
At SCF step 31 vres2 = 3.69E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.2071E-10; max= 5.1314E-09
0.0000 0.0000 0.0000 1 5.13141E-09 kpt; spin; max resid(k); each
band:
3.26E-24 1.03E-24 7.21E-25 7.88E-25 1.15E-24 1.22E-24 1.44E-24 4.81E-25
1.71E-24 1.54E-24 5.25E-25 2.32E-24 2.45E-24 4.74E-23 3.80E-23 5.13E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.08758495E+02 eigvalue= 1.75388067E+01 local=
-4.62461565E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.72607985E+02 Hartree= 2.01534122E+01 xc=
-1.30194422E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.89911786E-03 enl0= -8.83021854E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.63039924E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.38164747E+02 fr.nonlo= 0.00000000E+00 Ewald=
-4.97686825E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2092071805E+01 Ha. Also 2DEtotal= 0.569281679884E+02 eV
(2DErelax= -8.6303992382E+01 Ha. 2DEnonrelax= 8.8396064187E+01 Ha)
( non-var. 2DEtotal : 2.0920718052E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 12 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 111.72288048640 -2.886E+02 4.487E-01 5.796E+05
ETOT 2 65.747653292120 -4.598E+01 2.471E-01 2.089E+05
ETOT 3 50.274614720557 -1.547E+01 3.585E-02 6.512E+04
ETOT 4 45.628743190223 -4.646E+00 1.883E-02 1.491E+04
ETOT 5 44.507820389779 -1.121E+00 4.405E-03 1.815E+03
ETOT 6 44.375637389548 -1.322E-01 2.480E-04 2.139E+02
ETOT 7 44.370131067480 -5.506E-03 4.016E-05 7.631E+01
ETOT 8 44.369313662457 -8.174E-04 2.769E-06 9.571E+01
ETOT 9 44.367864110506 -1.450E-03 3.801E-06 3.338E+01
ETOT 10 44.367427021745 -4.371E-04 1.116E-06 1.026E+01
ETOT 11 44.367283734851 -1.433E-04 4.367E-07 3.120E+00
ETOT 12 44.367244316677 -3.942E-05 1.007E-07 6.453E-01
ETOT 13 44.367241785771 -2.531E-06 3.277E-08 1.425E-01
ETOT 14 44.367241219681 -5.661E-07 9.232E-09 1.128E-01
ETOT 15 44.367240902276 -3.174E-07 9.137E-09 3.552E-02
ETOT 16 44.367240850006 -5.227E-08 3.938E-09 1.830E-02
ETOT 17 44.367240800902 -4.910E-08 5.327E-09 6.433E-03
ETOT 18 44.367240783545 -1.736E-08 1.584E-09 2.655E-03
ETOT 19 44.367240778571 -4.974E-09 1.223E-09 8.534E-04
ETOT 20 44.367240776908 -1.663E-09 7.245E-10 2.130E-04
ETOT 21 44.367240776662 -2.457E-10 6.236E-10 4.111E-05
ETOT 22 44.367240776550 -1.116E-10 3.163E-10 1.513E-05
ETOT 23 44.367240776594 4.383E-11 2.718E-10 5.154E-06
ETOT 24 44.367240776583 -1.097E-11 1.387E-10 1.421E-06
ETOT 25 44.367240776570 -1.347E-11 1.237E-10 2.391E-07
ETOT 26 44.367240776613 4.331E-11 6.089E-11 1.195E-07
ETOT 27 44.367240776588 -2.467E-11 5.474E-11 4.087E-08
ETOT 28 44.367240776596 7.162E-12 2.689E-11 6.969E-09
ETOT 29 44.367240776594 -1.307E-12 2.441E-11 8.037E-10
ETOT 30 44.367240776574 -2.075E-11 1.189E-11 4.858E-10
ETOT 31 44.367240776567 -6.423E-12 1.086E-11 1.715E-10
ETOT 32 44.367240776574 6.935E-12 5.268E-12 3.339E-11
ETOT 33 44.367240776570 -4.263E-12 4.834E-12 4.756E-12
ETOT 34 44.367240776572 2.274E-12 2.337E-12 3.330E-12
ETOT 35 44.367240776567 -5.116E-12 2.152E-12 1.101E-12
ETOT 36 44.367240776579 1.199E-11 1.037E-12 3.575E-13
ETOT 37 44.367240776573 -5.969E-12 9.583E-13 5.372E-14
ETOT 38 44.367240776572 -1.364E-12 4.611E-13 3.451E-14
ETOT 39 44.367240776573 1.421E-12 4.269E-13 1.469E-14
ETOT 40 44.367240776569 -4.093E-12 2.050E-13 3.967E-15
At SCF step 40 vres2 = 3.97E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.2814E-14; max= 2.0502E-13
0.0000 0.0000 0.0000 1 2.05022E-13 kpt; spin; max resid(k); each
band:
1.56E-25 1.42E-25 1.70E-25 1.43E-25 1.10E-25 2.11E-25 1.59E-25 1.17E-25
2.39E-25 1.98E-25 2.17E-26 1.54E-25 2.23E-25 4.82E-24 4.12E-24 2.05E-13
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.26822322E+02 eigvalue= 6.83430359E+01 local=
-1.76686923E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.11961332E+02 Hartree= 9.00330388E+01 xc=
-5.44340304E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.13765262E-01 enl0= 9.89457494E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.55980666E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 4.26194578E+02 fr.nonlo= 0.00000000E+00 Ewald=
-2.58466709E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4436724078E+02 Ha. Also 2DEtotal= 0.120729399917E+04 eV
(2DErelax= -3.5598066593E+02 Ha. 2DEnonrelax= 4.0034790671E+02 Ha)
( non-var. 2DEtotal : 4.4367240777E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 12 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 227.22229920757 -2.478E+02 5.719E-01 1.522E+06
ETOT 2 118.72535143744 -1.085E+02 3.433E-01 3.212E+05
ETOT 3 101.42284428469 -1.730E+01 3.755E-02 1.968E+05
ETOT 4 94.993263177143 -6.430E+00 2.197E-02 3.446E+04
ETOT 5 93.619388237298 -1.374E+00 3.452E-03 8.093E+03
ETOT 6 93.453301970240 -1.661E-01 2.469E-04 6.808E+02
ETOT 7 93.452299271999 -1.003E-03 6.244E-06 5.882E+02
ETOT 8 93.444305763502 -7.994E-03 2.811E-05 1.926E+02
ETOT 9 93.441760192160 -2.546E-03 7.329E-06 4.470E+01
ETOT 10 93.441565043862 -1.951E-04 1.404E-07 1.035E+01
ETOT 11 93.441535482222 -2.956E-05 5.918E-08 3.606E+00
ETOT 12 93.441530875442 -4.607E-06 3.601E-08 1.231E+00
ETOT 13 93.441524961515 -5.914E-06 3.202E-08 4.406E-01
ETOT 14 93.441522268450 -2.693E-06 2.284E-08 5.326E-02
ETOT 15 93.441521971926 -2.965E-07 3.900E-08 1.794E-02
ETOT 16 93.441521905186 -6.674E-08 4.931E-09 6.186E-03
ETOT 17 93.441521893977 -1.121E-08 1.089E-08 4.101E-04
ETOT 18 93.441521893652 -3.247E-10 1.673E-09 6.402E-04
ETOT 19 93.441521893753 1.012E-10 4.141E-09 7.762E-04
ETOT 20 93.441521892787 -9.663E-10 6.004E-10 2.177E-04
ETOT 21 93.441521892672 -1.152E-10 1.283E-09 1.521E-04
ETOT 22 93.441521892531 -1.410E-10 2.256E-10 5.405E-05
ETOT 23 93.441521892517 -1.404E-11 4.626E-10 9.547E-06
ETOT 24 93.441521892525 8.811E-12 8.618E-11 1.886E-06
ETOT 25 93.441521892521 -4.434E-12 1.732E-10 8.533E-07
ETOT 26 93.441521892514 -7.219E-12 3.280E-11 3.175E-07
ETOT 27 93.441521892520 5.741E-12 6.475E-11 4.623E-08
ETOT 28 93.441521892521 1.705E-12 1.250E-11 7.942E-09
ETOT 29 93.441521892528 6.708E-12 2.436E-11 2.649E-09
ETOT 30 93.441521892498 -2.979E-11 4.780E-12 1.001E-09
ETOT 31 93.441521892488 -1.063E-11 9.194E-12 8.407E-11
ETOT 32 93.441521892489 1.023E-12 1.832E-12 1.697E-11
ETOT 33 93.441521892508 1.961E-11 3.487E-12 7.134E-12
ETOT 34 93.441521892518 9.834E-12 7.038E-13 2.664E-12
ETOT 35 93.441521892526 8.185E-12 1.327E-12 4.285E-13
ETOT 36 93.441521892511 -1.523E-11 2.708E-13 1.438E-13
ETOT 37 93.441521892514 3.070E-12 5.069E-13 4.344E-14
ETOT 38 93.441521892512 -2.274E-12 1.044E-13 2.660E-14
ETOT 39 93.441521892507 -5.002E-12 1.941E-13 1.816E-14
ETOT 40 93.441521892510 3.467E-12 4.026E-14 1.786E-14
ETOT 41 93.441521892509 -1.421E-12 7.445E-14 1.602E-14
ETOT 42 93.441521892506 -2.615E-12 1.554E-14 2.775E-15
At SCF step 42 vres2 = 2.77E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 9.7137E-16; max= 1.5542E-14
0.0000 0.0000 0.0000 1 1.55419E-14 kpt; spin; max resid(k); each
band:
1.39E-26 1.74E-26 1.25E-26 1.67E-26 1.80E-26 1.97E-26 1.07E-26 1.29E-26
2.65E-26 1.92E-26 3.86E-26 2.09E-26 2.94E-26 8.25E-25 4.90E-25 1.55E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.54468190E+02 eigvalue= 7.62372823E+01 local=
-2.01758347E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.63251675E+02 Hartree= 1.11013495E+02 xc=
-6.17610646E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.78868837E+00 enl0= 6.37593625E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.81625837E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.11656604E+02 fr.nonlo= 0.00000000E+00 Ewald=
2.63410756E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.9344152189E+02 Ha. Also 2DEtotal= 0.254267307770E+04 eV
(2DErelax= -3.8162583740E+02 Ha. 2DEnonrelax= 4.7506735929E+02 Ha)
( non-var. 2DEtotal : 9.3441521893E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 12 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.6656380707486 -8.172E+01 1.106E-01 2.859E+04
ETOT 2 2.7119255477062 -3.954E+00 2.918E-03 3.988E+03
ETOT 3 2.2179157826132 -4.940E-01 1.130E-03 2.163E+03
ETOT 4 2.1176898063972 -1.002E-01 3.270E-04 6.746E+02
ETOT 5 2.0956272462502 -2.206E-02 1.540E-04 8.724E+01
ETOT 6 2.0948932886545 -7.340E-04 1.118E-04 1.601E+01
ETOT 7 2.0948758194276 -1.747E-05 6.028E-05 1.087E+01
ETOT 8 2.0948497212597 -2.610E-05 4.026E-05 3.892E+00
ETOT 9 2.0948425016940 -7.220E-06 2.373E-05 3.140E-01
ETOT 10 2.0948419515539 -5.501E-07 1.596E-05 1.504E-02
ETOT 11 2.0948419298634 -2.169E-08 1.099E-05 1.167E-02
ETOT 12 2.0948418945919 -3.527E-08 7.387E-06 3.787E-03
ETOT 13 2.0948418926581 -1.934E-09 5.035E-06 5.391E-03
ETOT 14 2.0948418842278 -8.430E-09 3.404E-06 1.842E-03
ETOT 15 2.0948418808980 -3.330E-09 2.326E-06 1.312E-04
ETOT 16 2.0948418807203 -1.777E-10 1.560E-06 1.182E-05
ETOT 17 2.0948418807129 -7.361E-12 1.077E-06 2.739E-06
ETOT 18 2.0948418807038 -9.067E-12 7.116E-07 8.518E-07
ETOT 19 2.0948418807056 1.748E-12 5.027E-07 1.164E-07
ETOT 20 2.0948418807001 -5.514E-12 3.303E-07 2.648E-08
ETOT 21 2.0948418806973 -2.771E-12 2.351E-07 8.719E-09
ETOT 22 2.0948418807000 2.714E-12 1.545E-07 1.063E-08
ETOT 23 2.0948418806981 -1.904E-12 1.099E-07 3.407E-09
ETOT 24 2.0948418806958 -2.302E-12 7.233E-08 9.665E-11
ETOT 25 2.0948418806988 2.956E-12 5.142E-08 2.377E-11
ETOT 26 2.0948418806978 -9.237E-13 3.389E-08 1.388E-11
ETOT 27 2.0948418806991 1.251E-12 2.406E-08 4.531E-12
ETOT 28 2.0948418806980 -1.066E-12 1.588E-08 4.801E-12
ETOT 29 2.0948418807003 2.288E-12 1.126E-08 1.716E-12
ETOT 30 2.0948418807006 2.700E-13 7.443E-09 1.102E-13
ETOT 31 2.0948418807001 -4.974E-13 5.268E-09 3.898E-14
ETOT 32 2.0948418806996 -4.547E-13 3.489E-09 1.658E-15
At SCF step 32 vres2 = 1.66E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.1807E-10; max= 3.4891E-09
0.0000 0.0000 0.0000 1 3.48912E-09 kpt; spin; max resid(k); each
band:
8.81E-24 2.87E-24 2.89E-24 1.43E-24 2.04E-24 1.77E-24 3.52E-24 1.58E-24
1.72E-24 1.61E-24 1.26E-23 1.86E-24 1.73E-24 6.75E-24 1.15E-23 3.49E-09
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.08737500E+02 eigvalue= 1.75361548E+01 local=
-4.62341786E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.72579753E+02 Hartree= 2.01483014E+01 xc=
-1.30174693E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.89923989E-03 enl0= -8.82331086E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.62898766E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.38133475E+02 fr.nonlo= 0.00000000E+00 Ewald=
-4.97487570E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.2094841881E+01 Ha. Also 2DEtotal= 0.570035455781E+02 eV
(2DErelax= -8.6289876644E+01 Ha. 2DEnonrelax= 8.8384718525E+01 Ha)
( non-var. 2DEtotal : 2.0948418807E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
-loper3 : read the dot wavefunctions from file:
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 8.9423545044150 8.942E+00 1.082E-01 3.268E+05
ETOT 2 -1.3885226403189 -1.033E+01 8.054E-02 8.415E+04
ETOT 3 -8.3488679259520 -6.960E+00 1.842E-02 3.853E+04
ETOT 4 -8.8814907827706 -5.326E-01 9.497E-04 1.063E+04
ETOT 5 -8.9276932192688 -4.620E-02 2.560E-04 1.663E+03
ETOT 6 -8.9281616849334 -4.685E-04 4.322E-06 2.004E+02
ETOT 7 -8.9282694888825 -1.078E-04 2.863E-07 2.808E+02
ETOT 8 -8.9282743942822 -4.905E-06 9.492E-08 3.276E+02
ETOT 9 -8.9282961767420 -2.178E-05 1.678E-07 1.411E+02
ETOT 10 -8.9283043941522 -8.217E-06 1.362E-07 2.092E+01
ETOT 11 -8.9283052872755 -8.931E-07 4.710E-08 7.984E+00
ETOT 12 -8.9283055404801 -2.532E-07 3.220E-08 6.721E-01
ETOT 13 -8.9283055731765 -3.270E-08 7.925E-08 9.810E-02
ETOT 14 -8.9283055764086 -3.232E-09 6.149E-09 3.785E-02
ETOT 15 -8.9283055766872 -2.786E-10 5.199E-09 2.284E-02
ETOT 16 -8.9283055774276 -7.404E-10 4.731E-10 8.454E-03
ETOT 17 -8.9283055777696 -3.421E-10 2.955E-10 5.453E-04
ETOT 18 -8.9283055777755 -5.835E-12 2.290E-10 1.593E-04
ETOT 19 -8.9283055777770 -1.499E-12 1.617E-10 1.639E-05
ETOT 20 -8.9283055777774 -3.748E-13 9.025E-11 5.646E-06
ETOT 21 -8.9283055777775 -1.137E-13 5.914E-11 5.197E-07
ETOT 22 -8.9283055777776 -1.066E-13 4.161E-11 4.316E-08
ETOT 23 -8.9283055777775 1.066E-13 2.665E-11 1.480E-08
ETOT 24 -8.9283055777775 -4.619E-14 1.797E-11 5.108E-09
ETOT 25 -8.9283055777774 1.368E-13 1.233E-11 2.077E-10
ETOT 26 -8.9283055777774 -1.599E-14 7.710E-12 3.950E-11
ETOT 27 -8.9283055777774 -5.151E-14 5.675E-12 3.758E-12
ETOT 28 -8.9283055777773 1.776E-13 3.383E-12 1.204E-12
ETOT 29 -8.9283055777772 2.487E-14 2.615E-12 2.702E-13
ETOT 30 -8.9283055777772 2.487E-14 1.518E-12 5.776E-14
ETOT 31 -8.9283055777771 1.297E-13 1.208E-12 2.021E-14
ETOT 32 -8.9283055777773 -1.990E-13 6.896E-13 6.996E-15
At SCF step 32 vres2 = 7.00E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.3102E-14; max= 6.8963E-13
0.0000 0.0000 0.0000 1 6.89634E-13 kpt; spin; max resid(k); each
band:
7.53E-26 2.19E-26 8.04E-26 4.40E-26 2.93E-26 1.00E-25 5.17E-26 3.03E-26
6.29E-26 1.38E-25 1.97E-25 1.02E-25 4.67E-26 7.29E-25 1.70E-24 6.90E-13
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.38491521E+01 eigvalue= 3.58181529E+00 local=
-1.17875806E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -1.78566112E+01 Hartree= 4.43044402E+00 xc=
-9.87062712E-01
7,8,9: eventually, occupation + non-local contributions
edocc= 4.46744929E-01 enl0= -6.05207509E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.92830558E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.8928305578E+01 Ha. Also 2DEtotal= -0.242951546189E+03 eV
( non-var. 2DEtotal : -8.9283055778E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field 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
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
-loper3 : read the dot wavefunctions from file:
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 8.8655916875425 8.866E+00 1.083E-01 6.864E+05
ETOT 2 0.13932971378260 -8.726E+00 8.692E-02 2.814E+05
ETOT 3 -8.4387046961291 -8.578E+00 2.183E-02 2.827E+05
ETOT 4 -8.9819467827988 -5.432E-01 9.588E-04 8.537E+04
ETOT 5 -9.0219195200237 -3.997E-02 2.242E-04 1.598E+04
ETOT 6 -9.0223175405827 -3.980E-04 4.365E-06 2.091E+03
ETOT 7 -9.0224317073913 -1.142E-04 2.694E-07 3.118E+03
ETOT 8 -9.0224354969976 -3.790E-06 3.216E-08 3.584E+03
ETOT 9 -9.0224563836473 -2.089E-05 2.253E-07 1.506E+03
ETOT 10 -9.0224635459501 -7.162E-06 2.249E-07 2.710E+02
ETOT 11 -9.0224648231659 -1.277E-06 4.143E-08 9.981E+01
ETOT 12 -9.0224650811119 -2.579E-07 2.285E-08 1.622E+01
ETOT 13 -9.0224651181746 -3.706E-08 8.013E-09 1.195E+00
ETOT 14 -9.0224651183331 -1.586E-10 1.832E-08 9.319E-01
ETOT 15 -9.0224651206240 -2.291E-09 1.073E-09 3.429E-01
ETOT 16 -9.0224651215350 -9.110E-10 7.776E-10 8.191E-03
ETOT 17 -9.0224651215475 -1.242E-11 5.243E-10 1.719E-03
ETOT 18 -9.0224651215474 5.507E-14 3.484E-10 1.043E-03
ETOT 19 -9.0224651215490 -1.556E-12 1.059E-10 3.823E-04
ETOT 20 -9.0224651215494 -3.837E-13 1.349E-10 2.265E-04
ETOT 21 -9.0224651215489 5.045E-13 3.785E-11 8.265E-05
ETOT 22 -9.0224651215495 -6.466E-13 5.666E-11 1.689E-05
ETOT 23 -9.0224651215495 1.421E-14 1.630E-11 2.176E-06
ETOT 24 -9.0224651215495 -6.040E-14 2.370E-11 9.136E-07
ETOT 25 -9.0224651215497 -1.492E-13 6.813E-12 3.327E-07
ETOT 26 -9.0224651215494 2.611E-13 9.935E-12 4.149E-08
ETOT 27 -9.0224651215496 -1.368E-13 2.847E-12 3.569E-09
ETOT 28 -9.0224651215497 -1.101E-13 4.165E-12 1.907E-09
ETOT 29 -9.0224651215494 3.002E-13 1.187E-12 6.967E-10
ETOT 30 -9.0224651215495 -1.119E-13 1.747E-12 1.122E-10
ETOT 31 -9.0224651215497 -1.723E-13 4.946E-13 1.092E-11
ETOT 32 -9.0224651215496 7.638E-14 7.336E-13 6.519E-12
ETOT 33 -9.0224651215496 -1.421E-14 2.062E-13 2.386E-12
ETOT 34 -9.0224651215494 1.830E-13 3.082E-13 2.890E-13
ETOT 35 -9.0224651215495 -7.816E-14 8.596E-14 4.096E-14
ETOT 36 -9.0224651215495 -3.020E-14 1.295E-13 2.374E-14
ETOT 37 -9.0224651215495 -1.776E-14 3.586E-14 8.798E-15
At SCF step 37 vres2 = 8.80E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.2415E-15; max= 3.5865E-14
0.0000 0.0000 0.0000 1 3.58648E-14 kpt; spin; max resid(k); each
band:
1.98E-27 1.42E-27 1.49E-27 1.81E-27 1.41E-27 2.94E-27 1.13E-27 1.55E-27
2.27E-27 1.86E-27 1.56E-26 2.98E-27 2.70E-27 4.06E-26 3.09E-26 3.59E-14
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.39158511E+01 eigvalue= 3.68930174E+00 local=
-1.18665293E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -1.80449302E+01 Hartree= 4.44739145E+00 xc=
-9.97870020E-01
7,8,9: eventually, occupation + non-local contributions
edocc= 4.31252789E-01 enl0= -5.96932655E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.02246512E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.9022465122E+01 Ha. Also 2DEtotal= -0.245513757636E+03 eV
( non-var. 2DEtotal : -9.0224651215E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : homogeneous electric field along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS1_WFK
newkpt: read input wf with ikpt,npw= 1 16773, make ikpt,npw= 1 33545
Initialisation of the first-order wave-functions :
ireadwf= 0
newkpt: treating 16 bands with npw= 33545 for ikpt= 1
-loper3 : read the dot wavefunctions from file:
/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -22.812075557212 -2.281E+01 4.978E-02 1.813E+06
ETOT 2 -31.642850270603 -8.831E+00 1.251E-02 5.320E+05
ETOT 3 -31.966172754034 -3.233E-01 2.506E-03 3.521E+05
ETOT 4 -31.980516703757 -1.434E-02 9.838E-04 1.213E+05
ETOT 5 -31.986445058747 -5.928E-03 1.005E-03 1.132E+03
ETOT 6 -31.986499450321 -5.439E-05 9.611E-04 3.765E+00
ETOT 7 -31.986495683195 3.767E-06 2.314E-04 2.608E+01
ETOT 8 -31.986495658780 2.441E-08 2.422E-04 1.769E+02
ETOT 9 -31.986497196900 -1.538E-06 9.220E-05 8.270E+01
ETOT 10 -31.986500297020 -3.100E-06 9.834E-05 5.386E+01
ETOT 11 -31.986501433879 -1.137E-06 3.937E-05 1.405E+01
ETOT 12 -31.986501812369 -3.785E-07 4.359E-05 8.483E+00
ETOT 13 -31.986502045262 -2.329E-07 1.661E-05 1.121E+00
ETOT 14 -31.986502077060 -3.180E-08 1.851E-05 1.166E-01
ETOT 15 -31.986502076515 5.453E-10 7.045E-06 8.786E-02
ETOT 16 -31.986502075864 6.505E-10 7.838E-06 1.083E-01
ETOT 17 -31.986502077254 -1.390E-09 2.950E-06 3.533E-02
ETOT 18 -31.986502079625 -2.371E-09 3.322E-06 2.046E-02
ETOT 19 -31.986502079755 -1.306E-10 1.233E-06 1.080E-02
ETOT 20 -31.986502079895 -1.397E-10 1.412E-06 6.158E-03
ETOT 21 -31.986502079961 -6.637E-11 5.149E-07 1.553E-03
ETOT 22 -31.986502079980 -1.874E-11 5.992E-07 1.078E-04
ETOT 23 -31.986502079983 -2.888E-12 2.154E-07 4.614E-06
ETOT 24 -31.986502079982 5.471E-13 2.559E-07 2.576E-06
ETOT 25 -31.986502079982 2.380E-13 9.013E-08 3.239E-07
ETOT 26 -31.986502079982 3.197E-14 1.094E-07 1.013E-07
ETOT 27 -31.986502079982 4.619E-14 3.773E-08 3.338E-08
ETOT 28 -31.986502079982 -2.487E-14 4.671E-08 1.826E-08
ETOT 29 -31.986502079982 -1.030E-13 1.581E-08 7.257E-09
ETOT 30 -31.986502079982 -1.421E-13 1.994E-08 3.923E-09
ETOT 31 -31.986502079982 1.918E-13 6.634E-09 4.868E-10
ETOT 32 -31.986502079982 -1.208E-13 8.497E-09 5.704E-11
ETOT 33 -31.986502079982 5.187E-13 2.790E-09 1.174E-11
ETOT 34 -31.986502079983 -8.029E-13 3.612E-09 6.262E-12
ETOT 35 -31.986502079982 3.944E-13 1.176E-09 9.160E-13
ETOT 36 -31.986502079983 -2.416E-13 1.531E-09 4.901E-13
ETOT 37 -31.986502079982 1.528E-13 4.964E-10 7.270E-14
ETOT 38 -31.986502079982 -4.974E-14 6.463E-10 1.446E-14
ETOT 39 -31.986502079982 4.121E-13 2.099E-10 6.827E-15
At SCF step 39 vres2 = 6.83E-15 < tolvrs= 1.00E-14 =>converged.
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF37
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF38
-open dot wf file :/temp/ahn22/ABINIT/BenzeneRF/benz_GS4_out_DS2_1WF39
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3121E-11; max= 2.0993E-10
0.0000 0.0000 0.0000 1 2.09932E-10 kpt; spin; max resid(k); each
band:
1.03E-24 7.43E-26 2.47E-25 4.04E-25 1.95E-25 8.38E-26 1.39E-25 2.73E-26
2.67E-26 3.13E-26 2.43E-25 1.69E-25 3.59E-26 1.35E-24 9.84E-25 2.10E-10
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.32760771E+01 eigvalue= 1.59043477E+01 local=
-1.45901218E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -6.39730042E+01 Hartree= 1.01004469E+01 xc=
-4.48316106E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 8.93861304E-01 enl0= 8.85051861E-01 enl1=
0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.19865021E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3198650208E+02 Ha. Also 2DEtotal= -0.870396971723E+03 eV
( non-var. 2DEtotal : -3.1986502080E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 249.0289341102 0.0000000000
1 1 2 1 -0.3093089298 0.0000000000
1 1 3 1 0.3760905207 0.0000000000
1 1 1 2 -61.2558635447 0.0000000000
1 1 2 2 -42.5526358893 0.0000000000
1 1 3 2 -0.0213815846 0.0000000000
1 1 1 3 -10.0064837002 0.0000000000
1 1 2 3 -10.0143037906 0.0000000000
1 1 3 3 0.0076564038 0.0000000000
1 1 1 4 0.1187918726 0.0000000000
1 1 2 4 -0.0135450958 0.0000000000
1 1 3 4 -0.0006983949 0.0000000000
1 1 1 5 -9.9648570551 0.0000000000
1 1 2 5 10.0171292965 0.0000000000
1 1 3 5 0.0078508904 0.0000000000
1 1 1 6 -61.1088963171 0.0000000000
1 1 2 6 42.3332155003 0.0000000000
1 1 3 6 -0.0222289459 0.0000000000
1 1 1 7 -110.4663538223 0.0000000000
1 1 2 7 0.1908453853 0.0000000000
1 1 3 7 -0.2118795971 0.0000000000
1 1 1 8 0.2339481880 0.0000000000
1 1 2 8 0.0001164712 0.0000000000
1 1 3 8 -0.0011174027 0.0000000000
1 1 1 9 3.7773667397 0.0000000000
1 1 2 9 5.7156340734 0.0000000000
1 1 3 9 -0.0039120275 0.0000000000
1 1 1 10 -1.9328833971 0.0000000000
1 1 2 10 0.0857896200 0.0000000000
1 1 3 10 -0.0014635473 0.0000000000
1 1 1 11 -1.9316856493 0.0000000000
1 1 2 11 -0.0872737033 0.0000000000
1 1 3 11 -0.0013568315 0.0000000000
1 1 1 12 3.7801756048 0.0000000000
1 1 2 12 -5.7273777873 0.0000000000
1 1 3 12 -0.0034866246 0.0000000000
1 1 1 14 -24.1121068153 0.0000000000
1 1 2 14 -0.0030752767 0.0000000000
1 1 3 14 0.0220734381 0.0000000000
2 1 1 1 -0.3093089295 0.0000000000
2 1 2 1 228.8572669236 0.0000000000
2 1 3 1 -0.0740975619 0.0000000000
2 1 1 2 -21.6044063544 0.0000000000
2 1 2 2 -98.3940323437 0.0000000000
2 1 3 2 0.0216716991 0.0000000000
2 1 1 3 -25.0016033939 0.0000000000
2 1 2 3 10.2397016526 0.0000000000
2 1 3 3 -0.0105673177 0.0000000000
2 1 1 4 0.0070335620 0.0000000000
2 1 2 4 -21.4282191556 0.0000000000
2 1 3 4 -0.0001514103 0.0000000000
2 1 1 5 24.9891467557 0.0000000000
2 1 2 5 10.2267894243 0.0000000000
2 1 3 5 0.0108300039 0.0000000000
2 1 1 6 21.3958640928 0.0000000000
2 1 2 6 -98.1617399536 0.0000000000
2 1 3 6 -0.0230306713 0.0000000000
2 1 1 7 0.1252810979 0.0000000000
2 1 2 7 -19.7651707596 0.0000000000
2 1 3 7 0.0007260020 0.0000000000
2 1 1 8 0.0011509960 0.0000000000
2 1 2 8 -0.4684728940 0.0000000000
2 1 3 8 -0.0001484898 0.0000000000
2 1 1 9 -5.1567103151 0.0000000000
2 1 2 9 -6.6857723749 0.0000000000
2 1 3 9 0.0017778025 0.0000000000
2 1 1 10 0.4822698394 0.0000000000
2 1 2 10 0.6966263243 0.0000000000
2 1 3 10 -0.0000220942 0.0000000000
2 1 1 11 -0.4840922290 0.0000000000
2 1 2 11 0.6953828231 0.0000000000
2 1 3 11 0.0001602157 0.0000000000
2 1 1 12 5.1326327390 0.0000000000
2 1 2 12 -6.6783997453 0.0000000000
2 1 3 12 -0.0009404563 0.0000000000
2 1 1 14 -0.0077103053 0.0000000000
2 1 2 14 -25.6361784562 0.0000000000
2 1 3 14 -0.0008143075 0.0000000000
3 1 1 1 0.3760905207 0.0000000000
3 1 2 1 -0.0740975619 0.0000000000
3 1 3 1 11.6957525471 0.0000000000
3 1 1 2 -0.0416070663 0.0000000000
3 1 2 2 -0.0081205478 0.0000000000
3 1 3 2 -5.6749134384 0.0000000000
3 1 1 3 0.0042983402 0.0000000000
3 1 2 3 -0.0137577598 0.0000000000
3 1 3 3 0.7587578927 0.0000000000
3 1 1 4 0.0007089523 0.0000000000
3 1 2 4 0.0000252579 0.0000000000
3 1 3 4 -0.5828574806 0.0000000000
3 1 1 5 0.0047511368 0.0000000000
3 1 2 5 0.0136342931 0.0000000000
3 1 3 5 0.7542156731 0.0000000000
3 1 1 6 -0.0429655017 0.0000000000
3 1 2 6 0.0075469489 0.0000000000
3 1 3 6 -5.6759528696 0.0000000000
3 1 1 7 -0.1820022297 0.0000000000
3 1 2 7 0.0003185836 0.0000000000
3 1 3 7 -3.0718926354 0.0000000000
3 1 1 8 -0.0007625458 0.0000000000
3 1 2 8 0.0000025605 0.0000000000
3 1 3 8 -0.0975351942 0.0000000000
3 1 1 9 0.0069260746 0.0000000000
3 1 2 9 0.0117995163 0.0000000000
3 1 3 9 0.2966141520 0.0000000000
3 1 1 10 -0.0002364324 0.0000000000
3 1 2 10 0.0040171601 0.0000000000
3 1 3 10 0.6325315167 0.0000000000
3 1 1 11 0.0000321552 0.0000000000
3 1 2 11 -0.0040808487 0.0000000000
3 1 3 11 0.6316492145 0.0000000000
3 1 1 12 0.0071329212 0.0000000000
3 1 2 12 -0.0120629636 0.0000000000
3 1 3 12 0.2956277839 0.0000000000
3 1 1 14 0.0100769386 0.0000000000
3 1 2 14 -0.0001455588 0.0000000000
3 1 3 14 -27.7258927321 0.0000000000
1 2 1 1 -61.2558635448 0.0000000000
1 2 2 1 -21.6044063545 0.0000000000
1 2 3 1 -0.0416070663 0.0000000000
1 2 1 2 234.3603148092 0.0000000000
1 2 2 2 -8.1157210637 0.0000000000
1 2 3 2 -0.0006501416 0.0000000000
1 2 1 3 -116.9588519856 0.0000000000
1 2 2 3 -10.5229880767 0.0000000000
1 2 3 3 0.0124103899 0.0000000000
1 2 1 4 -9.9968812512 0.0000000000
1 2 2 4 24.9953391137 0.0000000000
1 2 3 4 -0.0041895453 0.0000000000
1 2 1 5 -16.0381553032 0.0000000000
1 2 2 5 -9.3731991197 0.0000000000
1 2 3 5 0.0007432824 0.0000000000
1 2 1 6 20.3839080165 0.0000000000
1 2 2 6 -7.4256984314 0.0000000000
1 2 3 6 0.0117670456 0.0000000000
1 2 1 7 -4.4027914500 0.0000000000
1 2 2 7 -9.8146146958 0.0000000000
1 2 3 7 -0.0003333700 0.0000000000
1 2 1 8 0.3068444261 0.0000000000
1 2 2 8 0.7858506454 0.0000000000
1 2 3 8 -0.0015126932 0.0000000000
1 2 1 9 -42.5333449725 0.0000000000
1 2 2 9 39.4481248209 0.0000000000
1 2 3 9 -0.0812054464 0.0000000000
1 2 1 10 -3.8251003421 0.0000000000
1 2 2 10 0.7788263958 0.0000000000
1 2 3 10 -0.0041551457 0.0000000000
1 2 1 11 -0.2576464481 0.0000000000
1 2 2 11 -0.3020723947 0.0000000000
1 2 3 11 0.0006407130 0.0000000000
1 2 1 12 -0.2330445021 0.0000000000
1 2 2 12 1.4551844768 0.0000000000
1 2 3 12 0.0000525062 0.0000000000
1 2 1 14 -25.3121630723 0.0000000000
1 2 2 14 -0.6794885739 0.0000000000
1 2 3 14 0.0050331517 0.0000000000
2 2 1 1 -42.5526358894 0.0000000000
2 2 2 1 -98.3940323437 0.0000000000
2 2 3 1 -0.0081205478 0.0000000000
2 2 1 2 -8.1157210637 0.0000000000
2 2 2 2 243.5324630916 0.0000000000
2 2 3 2 -0.2244760292 0.0000000000
2 2 1 3 10.5940197499 0.0000000000
2 2 2 3 -42.7130051855 0.0000000000
2 2 3 3 0.0284739045 0.0000000000
2 2 1 4 10.0177640278 0.0000000000
2 2 2 4 10.2280415392 0.0000000000
2 2 3 4 -0.0113379676 0.0000000000
2 2 1 5 -9.3585729260 0.0000000000
2 2 2 5 -5.2166724913 0.0000000000
2 2 3 5 0.0001271108 0.0000000000
2 2 1 6 7.4016093049 0.0000000000
2 2 2 6 -20.1006940997 0.0000000000
2 2 3 6 -0.0021445312 0.0000000000
2 2 1 7 1.0497908613 0.0000000000
2 2 2 7 1.3936057320 0.0000000000
2 2 3 7 0.0056163648 0.0000000000
2 2 1 8 1.2183638218 0.0000000000
2 2 2 8 -1.4977772989 0.0000000000
2 2 3 8 -0.0002388009 0.0000000000
2 2 1 9 39.4668065956 0.0000000000
2 2 2 9 -88.1147450409 0.0000000000
2 2 3 9 0.1326447729 0.0000000000
2 2 1 10 -10.1197070078 0.0000000000
2 2 2 10 0.8875315313 0.0000000000
2 2 3 10 0.0030496747 0.0000000000
2 2 1 11 -0.3195260264 0.0000000000
2 2 2 11 0.0761974705 0.0000000000
2 2 3 11 0.0005600290 0.0000000000
2 2 1 12 1.0784713371 0.0000000000
2 2 2 12 -1.0162874913 0.0000000000
2 2 3 12 0.0026979634 0.0000000000
2 2 1 14 -0.5716721347 0.0000000000
2 2 2 14 -24.5675214640 0.0000000000
2 2 3 14 -0.0137553448 0.0000000000
3 2 1 1 -0.0213815846 0.0000000000
3 2 2 1 0.0216716990 0.0000000000
3 2 3 1 -5.6749134384 0.0000000000
3 2 1 2 -0.0006501417 0.0000000000
3 2 2 2 -0.2244760293 0.0000000000
3 2 3 2 11.6577625500 0.0000000000
3 2 1 3 -0.0268817212 0.0000000000
3 2 2 3 0.0291491520 0.0000000000
3 2 3 3 -5.6691034758 0.0000000000
3 2 1 4 -0.0070195281 0.0000000000
3 2 2 4 -0.0098124059 0.0000000000
3 2 3 4 0.7587342462 0.0000000000
3 2 1 5 -0.0004293144 0.0000000000
3 2 2 5 -0.0010998223 0.0000000000
3 2 3 5 -0.5793728466 0.0000000000
3 2 1 6 0.0118096757 0.0000000000
3 2 2 6 0.0024557865 0.0000000000
3 2 3 6 0.7558967594 0.0000000000
3 2 1 7 -0.0090322065 0.0000000000
3 2 2 7 -0.0154135917 0.0000000000
3 2 3 7 0.3001929461 0.0000000000
3 2 1 8 0.0041265004 0.0000000000
3 2 2 8 0.0016213542 0.0000000000
3 2 3 8 0.6291165989 0.0000000000
3 2 1 9 -0.0717602590 0.0000000000
3 2 2 9 0.1209735399 0.0000000000
3 2 3 9 -3.0669501978 0.0000000000
3 2 1 10 0.0136993097 0.0000000000
3 2 2 10 0.0003046250 0.0000000000
3 2 3 10 0.2988219453 0.0000000000
3 2 1 11 -0.0002466849 0.0000000000
3 2 2 11 0.0006786110 0.0000000000
3 2 3 11 -0.0988197119 0.0000000000
3 2 1 12 -0.0035220513 0.0000000000
3 2 2 12 -0.0017996944 0.0000000000
3 2 3 12 0.6317690318 0.0000000000
3 2 1 14 0.0023175748 0.0000000000
3 2 2 14 -0.0056894836 0.0000000000
3 2 3 14 -27.7290015548 0.0000000000
1 3 1 1 -10.0064837005 0.0000000000
1 3 2 1 -25.0016033938 0.0000000000
1 3 3 1 0.0042983403 0.0000000000
1 3 1 2 -116.9588519856 0.0000000000
1 3 2 2 10.5940197499 0.0000000000
1 3 3 2 -0.0268817212 0.0000000000
1 3 1 3 234.2024175524 0.0000000000
1 3 2 3 8.7650344175 0.0000000000
1 3 3 3 -0.1889308094 0.0000000000
1 3 1 4 -61.2706172498 0.0000000000
1 3 2 4 21.6332770495 0.0000000000
1 3 3 4 0.0454985900 0.0000000000
1 3 1 5 20.3875397676 0.0000000000
1 3 2 5 7.4150838724 0.0000000000
1 3 3 5 -0.0131172666 0.0000000000
1 3 1 6 -16.0324016610 0.0000000000
1 3 2 6 9.3714689311 0.0000000000
1 3 3 6 -0.0003290918 0.0000000000
1 3 1 7 0.3079555700 0.0000000000
1 3 2 7 -0.7842643599 0.0000000000
1 3 3 7 0.0013650109 0.0000000000
1 3 1 8 -4.3965506877 0.0000000000
1 3 2 8 9.8238946945 0.0000000000
1 3 3 8 0.0038057738 0.0000000000
1 3 1 9 -3.8127446558 0.0000000000
1 3 2 9 -0.7762023550 0.0000000000
1 3 3 9 0.0042559792 0.0000000000
1 3 1 10 -42.5882730341 0.0000000000
1 3 2 10 -39.5168014577 0.0000000000
1 3 3 10 0.0847816396 0.0000000000
1 3 1 11 -0.2333753662 0.0000000000
1 3 2 11 -1.4559135942 0.0000000000
1 3 3 11 0.0004780199 0.0000000000
1 3 1 12 -0.2573916192 0.0000000000
1 3 2 12 0.3024203998 0.0000000000
1 3 3 12 -0.0008563600 0.0000000000
1 3 1 14 -25.3090804107 0.0000000000
1 3 2 14 0.6774295001 0.0000000000
1 3 3 14 -0.0082803587 0.0000000000
2 3 1 1 -10.0143037904 0.0000000000
2 3 2 1 10.2397016528 0.0000000000
2 3 3 1 -0.0137577598 0.0000000000
2 3 1 2 -10.5229880766 0.0000000000
2 3 2 2 -42.7130051855 0.0000000000
2 3 3 2 0.0291491521 0.0000000000
2 3 1 3 8.7650344175 0.0000000000
2 3 2 3 243.5257306710 0.0000000000
2 3 3 3 -0.2106441373 0.0000000000
2 3 1 4 42.5736724027 0.0000000000
2 3 2 4 -98.4645694289 0.0000000000
2 3 3 4 -0.0206424464 0.0000000000
2 3 1 5 -7.4127089015 0.0000000000
2 3 2 5 -20.1185976145 0.0000000000
2 3 3 5 -0.0040708898 0.0000000000
2 3 1 6 9.3676232312 0.0000000000
2 3 2 6 -5.2242720078 0.0000000000
2 3 3 6 0.0009192661 0.0000000000
2 3 1 7 -1.2208276462 0.0000000000
2 3 2 7 -1.4966376639 0.0000000000
2 3 3 7 0.0005450064 0.0000000000
2 3 1 8 -1.0476778332 0.0000000000
2 3 2 8 1.3863117257 0.0000000000
2 3 3 8 0.0042079626 0.0000000000
2 3 1 9 10.1195790049 0.0000000000
2 3 2 9 0.8832354279 0.0000000000
2 3 3 9 0.0038092169 0.0000000000
2 3 1 10 -39.5430270768 0.0000000000
2 3 2 10 -88.1733148449 0.0000000000
2 3 3 10 0.1425182383 0.0000000000
2 3 1 11 -1.0799747173 0.0000000000
2 3 2 11 -1.0183890466 0.0000000000
2 3 3 11 0.0022850983 0.0000000000
2 3 1 12 0.3193685616 0.0000000000
2 3 2 12 0.0762016650 0.0000000000
2 3 3 12 0.0007329599 0.0000000000
2 3 1 14 0.5725386959 0.0000000000
2 3 2 14 -24.5711741257 0.0000000000
2 3 3 14 -0.0145985726 0.0000000000
3 3 1 1 0.0076564038 0.0000000000
3 3 2 1 -0.0105673176 0.0000000000
3 3 3 1 0.7587578927 0.0000000000
3 3 1 2 0.0124103899 0.0000000000
3 3 2 2 0.0284739045 0.0000000000
3 3 3 2 -5.6691034758 0.0000000000
3 3 1 3 -0.1889308094 0.0000000000
3 3 2 3 -0.2106441372 0.0000000000
3 3 3 3 11.6517040094 0.0000000000
3 3 1 4 0.0269308355 0.0000000000
3 3 2 4 0.0119132996 0.0000000000
3 3 3 4 -5.6748612707 0.0000000000
3 3 1 5 -0.0123487318 0.0000000000
3 3 2 5 0.0037195494 0.0000000000
3 3 3 5 0.7566461481 0.0000000000
3 3 1 6 0.0007763971 0.0000000000
3 3 2 6 0.0000290736 0.0000000000
3 3 3 6 -0.5792625151 0.0000000000
3 3 1 7 -0.0050869135 0.0000000000
3 3 2 7 0.0018452662 0.0000000000
3 3 3 7 0.6290546511 0.0000000000
3 3 1 8 0.0070956516 0.0000000000
3 3 2 8 -0.0125216712 0.0000000000
3 3 3 8 0.3004017934 0.0000000000
3 3 1 9 -0.0135579449 0.0000000000
3 3 2 9 -0.0001134940 0.0000000000
3 3 3 9 0.2978707801 0.0000000000
3 3 1 10 0.0727476359 0.0000000000
3 3 2 10 0.1234929177 0.0000000000
3 3 3 10 -3.0648481935 0.0000000000
3 3 1 11 0.0041107418 0.0000000000
3 3 2 11 -0.0018350512 0.0000000000
3 3 3 11 0.6320539035 0.0000000000
3 3 1 12 0.0002043252 0.0000000000
3 3 2 12 0.0005959100 0.0000000000
3 3 3 12 -0.0987520337 0.0000000000
3 3 1 14 -0.0037191454 0.0000000000
3 3 2 14 -0.0067142198 0.0000000000
3 3 3 14 -27.7287553262 0.0000000000
1 4 1 1 0.1187918725 0.0000000000
1 4 2 1 0.0070335620 0.0000000000
1 4 3 1 0.0007089524 0.0000000000
1 4 1 2 -9.9968812512 0.0000000000
1 4 2 2 10.0177640278 0.0000000000
1 4 3 2 -0.0070195281 0.0000000000
1 4 1 3 -61.2706172498 0.0000000000
1 4 2 3 42.5736724027 0.0000000000
1 4 3 3 0.0269308355 0.0000000000
1 4 1 4 249.6124560192 0.0000000000
1 4 2 4 -0.5566017789 0.0000000000
1 4 3 4 -0.0917731387 0.0000000000
1 4 1 5 -61.1693332232 0.0000000000
1 4 2 5 -42.4066057306 0.0000000000
1 4 3 5 0.0247102174 0.0000000000
1 4 1 6 -9.9786201218 0.0000000000
1 4 2 6 -10.0084158370 0.0000000000
1 4 3 6 -0.0071237324 0.0000000000
1 4 1 7 0.2341577993 0.0000000000
1 4 2 7 -0.0002098129 0.0000000000
1 4 3 7 0.0008499303 0.0000000000
1 4 1 8 -110.6205725219 0.0000000000
1 4 2 8 -0.1594034201 0.0000000000
1 4 3 8 0.1706120161 0.0000000000
1 4 1 9 -1.9310256345 0.0000000000
1 4 2 9 -0.0845913910 0.0000000000
1 4 3 9 0.0011108373 0.0000000000
1 4 1 10 3.7827890825 0.0000000000
1 4 2 10 -5.7276978716 0.0000000000
1 4 3 10 0.0024030881 0.0000000000
1 4 1 11 3.7803501913 0.0000000000
1 4 2 11 5.7278869782 0.0000000000
1 4 3 11 0.0028091963 0.0000000000
1 4 1 12 -1.9317684100 0.0000000000
1 4 2 12 0.0879953020 0.0000000000
1 4 3 12 0.0013269620 0.0000000000
1 4 1 14 -24.1004311433 0.0000000000
1 4 2 14 0.0003921194 0.0000000000
1 4 3 14 -0.0159104458 0.0000000000
2 4 1 1 -0.0135450956 0.0000000000
2 4 2 1 -21.4282191556 0.0000000000
2 4 3 1 0.0000252579 0.0000000000
2 4 1 2 24.9953391137 0.0000000000
2 4 2 2 10.2280415392 0.0000000000
2 4 3 2 -0.0098124057 0.0000000000
2 4 1 3 21.6332770495 0.0000000000
2 4 2 3 -98.4645694291 0.0000000000
2 4 3 3 0.0119132996 0.0000000000
2 4 1 4 -0.5566017789 0.0000000000
2 4 2 4 229.0012076516 0.0000000000
2 4 3 4 -0.0736936046 0.0000000000
2 4 1 5 -21.4496293088 0.0000000000
2 4 2 5 -98.2103218351 0.0000000000
2 4 3 5 -0.0186074440 0.0000000000
2 4 1 6 -24.9715167095 0.0000000000
2 4 2 6 10.2309461620 0.0000000000
2 4 3 6 0.0103692749 0.0000000000
2 4 1 7 -0.0015108681 0.0000000000
2 4 2 7 -0.4680930937 0.0000000000
2 4 3 7 0.0001203465 0.0000000000
2 4 1 8 -0.1187881200 0.0000000000
2 4 2 8 -19.7386315441 0.0000000000
2 4 3 8 -0.0006538828 0.0000000000
2 4 1 9 -0.4819693655 0.0000000000
2 4 2 9 0.6967986419 0.0000000000
2 4 3 9 0.0003448503 0.0000000000
2 4 1 10 5.1564453541 0.0000000000
2 4 2 10 -6.6915923002 0.0000000000
2 4 3 10 -0.0018463205 0.0000000000
2 4 1 11 -5.1396073828 0.0000000000
2 4 2 11 -6.6871323834 0.0000000000
2 4 3 11 0.0023208633 0.0000000000
2 4 1 12 0.4839846818 0.0000000000
2 4 2 12 0.6949589993 0.0000000000
2 4 3 12 -0.0002566908 0.0000000000
2 4 1 14 0.0025588120 0.0000000000
2 4 2 14 -25.6382088586 0.0000000000
2 4 3 14 -0.0009393881 0.0000000000
3 4 1 1 -0.0006983947 0.0000000000
3 4 2 1 -0.0001514100 0.0000000000
3 4 3 1 -0.5828574807 0.0000000000
3 4 1 2 -0.0041895443 0.0000000000
3 4 2 2 -0.0113379671 0.0000000000
3 4 3 2 0.7587342463 0.0000000000
3 4 1 3 0.0454985906 0.0000000000
3 4 2 3 -0.0206424465 0.0000000000
3 4 3 3 -5.6748612709 0.0000000000
3 4 1 4 -0.0917731386 0.0000000000
3 4 2 4 -0.0736936042 0.0000000000
3 4 3 4 11.6892248879 0.0000000000
3 4 1 5 0.0424964590 0.0000000000
3 4 2 5 0.0129748819 0.0000000000
3 4 3 5 -5.6759830993 0.0000000000
3 4 1 6 -0.0038339252 0.0000000000
3 4 2 6 0.0113409901 0.0000000000
3 4 3 6 0.7544792645 0.0000000000
3 4 1 7 0.0009064793 0.0000000000
3 4 2 7 0.0000336194 0.0000000000
3 4 3 7 -0.0975848809 0.0000000000
3 4 1 8 0.1564170534 0.0000000000
3 4 2 8 -0.0000798559 0.0000000000
3 4 3 8 -3.0636998756 0.0000000000
3 4 1 9 -0.0000163905 0.0000000000
3 4 2 9 0.0039188931 0.0000000000
3 4 3 9 0.6323464754 0.0000000000
3 4 1 10 -0.0068155133 0.0000000000
3 4 2 10 0.0124071332 0.0000000000
3 4 3 10 0.2975705010 0.0000000000
3 4 1 11 -0.0074589482 0.0000000000
3 4 2 11 -0.0133084602 0.0000000000
3 4 3 11 0.2967163922 0.0000000000
3 4 1 12 -0.0001265319 0.0000000000
3 4 2 12 -0.0038130867 0.0000000000
3 4 3 12 0.6314833097 0.0000000000
3 4 1 14 -0.0062702933 0.0000000000
3 4 2 14 -0.0003256912 0.0000000000
3 4 3 14 -27.7260175698 0.0000000000
1 5 1 1 -9.9648570552 0.0000000000
1 5 2 1 24.9891467557 0.0000000000
1 5 3 1 0.0047511368 0.0000000000
1 5 1 2 -16.0381553032 0.0000000000
1 5 2 2 -9.3585729260 0.0000000000
1 5 3 2 -0.0004293144 0.0000000000
1 5 1 3 20.3875397676 0.0000000000
1 5 2 3 -7.4127089016 0.0000000000
1 5 3 3 -0.0123487318 0.0000000000
1 5 1 4 -61.1693332232 0.0000000000
1 5 2 4 -21.4496293088 0.0000000000
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2 14 1 7 0.0006590902 0.0000000000
2 14 2 7 -5.9172154769 0.0000000000
2 14 3 7 0.0000284889 0.0000000000
2 14 1 8 -0.0003641889 0.0000000000
2 14 2 8 -5.9170381613 0.0000000000
2 14 3 8 -0.0000166372 0.0000000000
2 14 1 9 0.5729403221 0.0000000000
2 14 2 9 -6.8217846589 0.0000000000
2 14 3 9 0.0036965526 0.0000000000
2 14 1 10 -0.5735993792 0.0000000000
2 14 2 10 -6.8221021786 0.0000000000
2 14 3 10 0.0040453980 0.0000000000
2 14 1 11 0.5749065716 0.0000000000
2 14 2 11 -6.8202529190 0.0000000000
2 14 3 11 -0.0041504582 0.0000000000
2 14 1 12 -0.5744675041 0.0000000000
2 14 2 12 -6.8194547907 0.0000000000
2 14 3 12 -0.0036876556 0.0000000000
2 14 1 14 0.0001077425 0.0000000000
2 14 2 14 -9.0224651215 0.0000000000
2 14 3 14 0.0000506501 0.0000000000
3 14 1 1 0.0220734381 0.0000000000
3 14 2 1 -0.0008143076 0.0000000000
3 14 3 1 -27.7258927321 0.0000000000
3 14 1 2 0.0050331514 0.0000000000
3 14 2 2 -0.0137553449 0.0000000000
3 14 3 2 -27.7290015548 0.0000000000
3 14 1 3 -0.0082803589 0.0000000000
3 14 2 3 -0.0145985727 0.0000000000
3 14 3 3 -27.7287553262 0.0000000000
3 14 1 4 -0.0159104458 0.0000000000
3 14 2 4 -0.0009393883 0.0000000000
3 14 3 4 -27.7260175698 0.0000000000
3 14 1 5 -0.0086949287 0.0000000000
3 14 2 5 0.0136538555 0.0000000000
3 14 3 5 -27.7305284739 0.0000000000
3 14 1 6 0.0050059409 0.0000000000
3 14 2 6 0.0118686972 0.0000000000
3 14 3 6 -27.7308139989 0.0000000000
3 14 1 7 -0.0093963883 0.0000000000
3 14 2 7 0.0000339415 0.0000000000
3 14 3 7 -5.2118405498 0.0000000000
3 14 1 8 0.0083957128 0.0000000000
3 14 2 8 -0.0000076296 0.0000000000
3 14 3 8 -5.2113887434 0.0000000000
3 14 1 9 -0.0037277996 0.0000000000
3 14 2 9 0.0062342129 0.0000000000
3 14 3 9 -5.2067906104 0.0000000000
3 14 1 10 0.0037164594 0.0000000000
3 14 2 10 0.0062825565 0.0000000000
3 14 3 10 -5.2068779958 0.0000000000
3 14 1 11 0.0038646410 0.0000000000
3 14 2 11 -0.0065052388 0.0000000000
3 14 3 11 -5.2065771174 0.0000000000
3 14 1 12 -0.0036349834 0.0000000000
3 14 2 12 -0.0060972061 0.0000000000
3 14 3 12 -5.2064395891 0.0000000000
3 14 1 14 0.0003018369 0.0000000000
3 14 2 14 0.0000506501 0.0000000000
3 14 3 14 -31.9865020800 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 0.6973521319 0.0000000000
1 1 2 1 -0.0008661533 0.0000000000
1 1 3 1 0.0021063217 0.0000000000
1 1 1 2 -0.1715339111 0.0000000000
1 1 2 2 -0.1191595324 0.0000000000
1 1 3 2 -0.0001197491 0.0000000000
1 1 1 3 -0.0280210120 0.0000000000
1 1 2 3 -0.0280429104 0.0000000000
1 1 3 3 0.0000428802 0.0000000000
1 1 1 4 0.0003326512 0.0000000000
1 1 2 4 -0.0000379301 0.0000000000
1 1 3 4 -0.0000039114 0.0000000000
1 1 1 5 -0.0279044455 0.0000000000
1 1 2 5 0.0280508227 0.0000000000
1 1 3 5 0.0000439695 0.0000000000
1 1 1 6 -0.1711223608 0.0000000000
1 1 2 6 0.1185450927 0.0000000000
1 1 3 6 -0.0001244948 0.0000000000
1 1 1 7 -0.3093373371 0.0000000000
1 1 2 7 0.0005344216 0.0000000000
1 1 3 7 -0.0011866468 0.0000000000
1 1 1 8 0.0006551217 0.0000000000
1 1 2 8 0.0000003262 0.0000000000
1 1 3 8 -0.0000062581 0.0000000000
1 1 1 9 0.0105777056 0.0000000000
1 1 2 9 0.0160054076 0.0000000000
1 1 3 9 -0.0000219096 0.0000000000
1 1 1 10 -0.0054126255 0.0000000000
1 1 2 10 0.0002402354 0.0000000000
1 1 3 10 -0.0000081967 0.0000000000
1 1 1 11 -0.0054092715 0.0000000000
1 1 2 11 -0.0002443913 0.0000000000
1 1 3 11 -0.0000075990 0.0000000000
1 1 1 12 0.0105855712 0.0000000000
1 1 2 12 -0.0160382934 0.0000000000
1 1 3 12 -0.0000195271 0.0000000000
2 1 1 1 -0.0008661533 0.0000000000
2 1 2 1 0.6408657032 0.0000000000
2 1 3 1 -0.0004149887 0.0000000000
2 1 1 2 -0.0604985075 0.0000000000
2 1 2 2 -0.2755313894 0.0000000000
2 1 3 2 0.0001213739 0.0000000000
2 1 1 3 -0.0700116293 0.0000000000
2 1 2 3 0.0286740888 0.0000000000
2 1 3 3 -0.0000591830 0.0000000000
2 1 1 4 0.0000196960 0.0000000000
2 1 2 4 -0.0600051330 0.0000000000
2 1 3 4 -0.0000008480 0.0000000000
2 1 1 5 0.0699767472 0.0000000000
2 1 2 5 0.0286379309 0.0000000000
2 1 3 5 0.0000606542 0.0000000000
2 1 1 6 0.0599145296 0.0000000000
2 1 2 6 -0.2748809044 0.0000000000
2 1 3 6 -0.0001289849 0.0000000000
2 1 1 7 0.0003508229 0.0000000000
2 1 2 7 -0.0553481226 0.0000000000
2 1 3 7 0.0000040660 0.0000000000
2 1 1 8 0.0000032231 0.0000000000
2 1 2 8 -0.0013118579 0.0000000000
2 1 3 8 -0.0000008316 0.0000000000
2 1 1 9 -0.0144402615 0.0000000000
2 1 2 9 -0.0187220719 0.0000000000
2 1 3 9 0.0000099567 0.0000000000
2 1 1 10 0.0013504933 0.0000000000
2 1 2 10 0.0019507526 0.0000000000
2 1 3 10 -0.0000001237 0.0000000000
2 1 1 11 -0.0013555965 0.0000000000
2 1 2 11 0.0019472705 0.0000000000
2 1 3 11 0.0000008973 0.0000000000
2 1 1 12 0.0143728374 0.0000000000
2 1 2 12 -0.0187014265 0.0000000000
2 1 3 12 -0.0000052671 0.0000000000
3 1 1 1 0.0021063217 0.0000000000
3 1 2 1 -0.0004149887 0.0000000000
3 1 3 1 0.1310057886 0.0000000000
3 1 1 2 -0.0002330233 0.0000000000
3 1 2 2 -0.0000454797 0.0000000000
3 1 3 2 -0.0635655130 0.0000000000
3 1 1 3 0.0000240732 0.0000000000
3 1 2 3 -0.0000770513 0.0000000000
3 1 3 3 0.0084989551 0.0000000000
3 1 1 4 0.0000039705 0.0000000000
3 1 2 4 0.0000001415 0.0000000000
3 1 3 4 -0.0065286696 0.0000000000
3 1 1 5 0.0000266091 0.0000000000
3 1 2 5 0.0000763598 0.0000000000
3 1 3 5 0.0084480771 0.0000000000
3 1 1 6 -0.0002406313 0.0000000000
3 1 2 6 0.0000422672 0.0000000000
3 1 3 6 -0.0635771558 0.0000000000
3 1 1 7 -0.0010193164 0.0000000000
3 1 2 7 0.0000017842 0.0000000000
3 1 3 7 -0.0344087065 0.0000000000
3 1 1 8 -0.0000042707 0.0000000000
3 1 2 8 0.0000000143 0.0000000000
3 1 3 8 -0.0010925056 0.0000000000
3 1 1 9 0.0000387900 0.0000000000
3 1 2 9 0.0000660840 0.0000000000
3 1 3 9 0.0033224173 0.0000000000
3 1 1 10 -0.0000013242 0.0000000000
3 1 2 10 0.0000224984 0.0000000000
3 1 3 10 0.0070850755 0.0000000000
3 1 1 11 0.0000001801 0.0000000000
3 1 2 11 -0.0000228551 0.0000000000
3 1 3 11 0.0070751927 0.0000000000
3 1 1 12 0.0000399484 0.0000000000
3 1 2 12 -0.0000675595 0.0000000000
3 1 3 12 0.0033113689 0.0000000000
1 2 1 1 -0.1715339111 0.0000000000
1 2 2 1 -0.0604985075 0.0000000000
1 2 3 1 -0.0002330233 0.0000000000
1 2 1 2 0.6562758089 0.0000000000
1 2 2 2 -0.0227263366 0.0000000000
1 2 3 2 -0.0000036412 0.0000000000
1 2 1 3 -0.3275181861 0.0000000000
1 2 2 3 -0.0294673717 0.0000000000
1 2 3 3 0.0000695053 0.0000000000
1 2 1 4 -0.0279941224 0.0000000000
1 2 2 4 0.0699940876 0.0000000000
1 2 3 4 -0.0000234638 0.0000000000
1 2 1 5 -0.0449114149 0.0000000000
1 2 2 5 -0.0262476343 0.0000000000
1 2 3 5 0.0000041628 0.0000000000
1 2 1 6 0.0570807636 0.0000000000
1 2 2 6 -0.0207940762 0.0000000000
1 2 3 6 0.0000659022 0.0000000000
1 2 1 7 -0.0123290734 0.0000000000
1 2 2 7 -0.0274837240 0.0000000000
1 2 3 7 -0.0000018671 0.0000000000
1 2 1 8 0.0008592520 0.0000000000
1 2 2 8 0.0022006062 0.0000000000
1 2 3 8 -0.0000084719 0.0000000000
1 2 1 9 -0.1191055124 0.0000000000
1 2 2 9 0.1104660149 0.0000000000
1 2 3 9 -0.0004547969 0.0000000000
1 2 1 10 -0.0107113733 0.0000000000
1 2 2 10 0.0021809363 0.0000000000
1 2 3 10 -0.0000232712 0.0000000000
1 2 1 11 -0.0007214836 0.0000000000
1 2 2 11 -0.0008458890 0.0000000000
1 2 3 11 0.0000035884 0.0000000000
1 2 1 12 -0.0006525912 0.0000000000
1 2 2 12 0.0040749321 0.0000000000
1 2 3 12 0.0000002941 0.0000000000
2 2 1 1 -0.1191595324 0.0000000000
2 2 2 1 -0.2755313894 0.0000000000
2 2 3 1 -0.0000454797 0.0000000000
2 2 1 2 -0.0227263366 0.0000000000
2 2 2 2 0.6819604434 0.0000000000
2 2 3 2 -0.0012571940 0.0000000000
2 2 1 3 0.0296662807 0.0000000000
2 2 2 3 -0.1196086123 0.0000000000
2 2 3 3 0.0001594701 0.0000000000
2 2 1 4 0.0280526001 0.0000000000
2 2 2 4 0.0286414372 0.0000000000
2 2 3 4 -0.0000634991 0.0000000000
2 2 1 5 -0.0262066768 0.0000000000
2 2 2 5 -0.0146081727 0.0000000000
2 2 3 5 0.0000007119 0.0000000000
2 2 1 6 0.0207266198 0.0000000000
2 2 2 6 -0.0562876837 0.0000000000
2 2 3 6 -0.0000120106 0.0000000000
2 2 1 7 0.0029397142 0.0000000000
2 2 2 7 0.0039024940 0.0000000000
2 2 3 7 0.0000314549 0.0000000000
2 2 1 8 0.0034117666 0.0000000000
2 2 2 8 -0.0041942042 0.0000000000
2 2 3 8 -0.0000013374 0.0000000000
2 2 1 9 0.1105183292 0.0000000000
2 2 2 9 -0.2467464495 0.0000000000
2 2 3 9 0.0007428865 0.0000000000
2 2 1 10 -0.0283380696 0.0000000000
2 2 2 10 0.0024853417 0.0000000000
2 2 3 10 0.0000170799 0.0000000000
2 2 1 11 -0.0008947641 0.0000000000
2 2 2 11 0.0002133747 0.0000000000
2 2 3 11 0.0000031365 0.0000000000
2 2 1 12 0.0030200277 0.0000000000
2 2 2 12 -0.0028458952 0.0000000000
2 2 3 12 0.0000151101 0.0000000000
3 2 1 1 -0.0001197491 0.0000000000
3 2 2 1 0.0001213739 0.0000000000
3 2 3 1 -0.0635655130 0.0000000000
3 2 1 2 -0.0000036412 0.0000000000
3 2 2 2 -0.0012571940 0.0000000000
3 2 3 2 0.1305802572 0.0000000000
3 2 1 3 -0.0001505530 0.0000000000
3 2 2 3 0.0001632519 0.0000000000
3 2 3 3 -0.0635004347 0.0000000000
3 2 1 4 -0.0000393134 0.0000000000
3 2 2 4 -0.0000549551 0.0000000000
3 2 3 4 0.0084986903 0.0000000000
3 2 1 5 -0.0000024044 0.0000000000
3 2 2 5 -0.0000061596 0.0000000000
3 2 3 5 -0.0064896377 0.0000000000
3 2 1 6 0.0000661409 0.0000000000
3 2 2 6 0.0000137538 0.0000000000
3 2 3 6 0.0084669072 0.0000000000
3 2 1 7 -0.0000505855 0.0000000000
3 2 2 7 -0.0000863249 0.0000000000
3 2 3 7 0.0033625039 0.0000000000
3 2 1 8 0.0000231108 0.0000000000
3 2 2 8 0.0000090805 0.0000000000
3 2 3 8 0.0070468245 0.0000000000
3 2 1 9 -0.0004018984 0.0000000000
3 2 2 9 0.0006775209 0.0000000000
3 2 3 9 -0.0343533456 0.0000000000
3 2 1 10 0.0000767240 0.0000000000
3 2 2 10 0.0000017061 0.0000000000
3 2 3 10 0.0033471471 0.0000000000
3 2 1 11 -0.0000013816 0.0000000000
3 2 2 11 0.0000038006 0.0000000000
3 2 3 11 -0.0011068937 0.0000000000
3 2 1 12 -0.0000197255 0.0000000000
3 2 2 12 -0.0000100793 0.0000000000
3 2 3 12 0.0070765348 0.0000000000
1 3 1 1 -0.0280210120 0.0000000000
1 3 2 1 -0.0700116293 0.0000000000
1 3 3 1 0.0000240732 0.0000000000
1 3 1 2 -0.3275181861 0.0000000000
1 3 2 2 0.0296662807 0.0000000000
1 3 3 2 -0.0001505530 0.0000000000
1 3 1 3 0.6558336514 0.0000000000
1 3 2 3 0.0245445994 0.0000000000
1 3 3 3 -0.0010581204 0.0000000000
1 3 1 4 -0.1715752256 0.0000000000
1 3 2 4 0.0605793537 0.0000000000
1 3 3 4 0.0002548181 0.0000000000
1 3 1 5 0.0570909335 0.0000000000
1 3 2 5 0.0207643524 0.0000000000
1 3 3 5 -0.0000734642 0.0000000000
1 3 1 6 -0.0448953031 0.0000000000
1 3 2 6 0.0262427893 0.0000000000
1 3 3 6 -0.0000018431 0.0000000000
1 3 1 7 0.0008623635 0.0000000000
1 3 2 7 -0.0021961642 0.0000000000
1 3 3 7 0.0000076448 0.0000000000
1 3 1 8 -0.0123115975 0.0000000000
1 3 2 8 0.0275097106 0.0000000000
1 3 3 8 0.0000213145 0.0000000000
1 3 1 9 -0.0106767739 0.0000000000
1 3 2 9 -0.0021735883 0.0000000000
1 3 3 9 0.0000238359 0.0000000000
1 3 1 10 -0.1192593266 0.0000000000
1 3 2 10 -0.1106583291 0.0000000000
1 3 3 10 0.0004748256 0.0000000000
1 3 1 11 -0.0006535177 0.0000000000
1 3 2 11 -0.0040769738 0.0000000000
1 3 3 11 0.0000026772 0.0000000000
1 3 1 12 -0.0007207700 0.0000000000
1 3 2 12 0.0008468635 0.0000000000
1 3 3 12 -0.0000047961 0.0000000000
2 3 1 1 -0.0280429104 0.0000000000
2 3 2 1 0.0286740888 0.0000000000
2 3 3 1 -0.0000770513 0.0000000000
2 3 1 2 -0.0294673717 0.0000000000
2 3 2 2 -0.1196086123 0.0000000000
2 3 3 2 0.0001632519 0.0000000000
2 3 1 3 0.0245445994 0.0000000000
2 3 2 3 0.6819415907 0.0000000000
2 3 3 3 -0.0011797275 0.0000000000
2 3 1 4 0.1192184407 0.0000000000
2 3 2 4 -0.2757289134 0.0000000000
2 3 3 4 -0.0001156095 0.0000000000
2 3 1 5 -0.0207577018 0.0000000000
2 3 2 5 -0.0563378187 0.0000000000
2 3 3 5 -0.0000227993 0.0000000000
2 3 1 6 0.0262320202 0.0000000000
2 3 2 6 -0.0146294535 0.0000000000
2 3 3 6 0.0000051484 0.0000000000
2 3 1 7 -0.0034186660 0.0000000000
2 3 2 7 -0.0041910129 0.0000000000
2 3 3 7 0.0000030523 0.0000000000
2 3 1 8 -0.0029337971 0.0000000000
2 3 2 8 0.0038820687 0.0000000000
2 3 3 8 0.0000235670 0.0000000000
2 3 1 9 0.0283377111 0.0000000000
2 3 2 9 0.0024733114 0.0000000000
2 3 3 9 0.0000213338 0.0000000000
2 3 1 10 -0.1107317683 0.0000000000
2 3 2 10 -0.2469104616 0.0000000000
2 3 3 10 0.0007981835 0.0000000000
2 3 1 11 -0.0030242376 0.0000000000
2 3 2 11 -0.0028517802 0.0000000000
2 3 3 11 0.0000127979 0.0000000000
2 3 1 12 0.0008943232 0.0000000000
2 3 2 12 0.0002133864 0.0000000000
2 3 3 12 0.0000041050 0.0000000000
3 3 1 1 0.0000428802 0.0000000000
3 3 2 1 -0.0000591830 0.0000000000
3 3 3 1 0.0084989551 0.0000000000
3 3 1 2 0.0000695053 0.0000000000
3 3 2 2 0.0001594701 0.0000000000
3 3 3 2 -0.0635004347 0.0000000000
3 3 1 3 -0.0010581204 0.0000000000
3 3 2 3 -0.0011797275 0.0000000000
3 3 3 3 0.1305123946 0.0000000000
3 3 1 4 0.0001508281 0.0000000000
3 3 2 4 0.0000667213 0.0000000000
3 3 3 4 -0.0635649286 0.0000000000
3 3 1 5 -0.0000691600 0.0000000000
3 3 2 5 0.0000208316 0.0000000000
3 3 3 5 0.0084753012 0.0000000000
3 3 1 6 0.0000043483 0.0000000000
3 3 2 6 0.0000001628 0.0000000000
3 3 3 6 -0.0064884019 0.0000000000
3 3 1 7 -0.0000284896 0.0000000000
3 3 2 7 0.0000103345 0.0000000000
3 3 3 7 0.0070461307 0.0000000000
3 3 1 8 0.0000397397 0.0000000000
3 3 2 8 -0.0000701285 0.0000000000
3 3 3 8 0.0033648432 0.0000000000
3 3 1 9 -0.0000759322 0.0000000000
3 3 2 9 -0.0000006356 0.0000000000
3 3 3 9 0.0033364930 0.0000000000
3 3 1 10 0.0004074283 0.0000000000
3 3 2 10 0.0006916309 0.0000000000
3 3 3 10 -0.0343298007 0.0000000000
3 3 1 11 0.0000230225 0.0000000000
3 3 2 11 -0.0000102773 0.0000000000
3 3 3 11 0.0070797257 0.0000000000
3 3 1 12 0.0000011443 0.0000000000
3 3 2 12 0.0000033374 0.0000000000
3 3 3 12 -0.0011061356 0.0000000000
1 4 1 1 0.0003326512 0.0000000000
1 4 2 1 0.0000196960 0.0000000000
1 4 3 1 0.0000039705 0.0000000000
1 4 1 2 -0.0279941224 0.0000000000
1 4 2 2 0.0280526001 0.0000000000
1 4 3 2 -0.0000393134 0.0000000000
1 4 1 3 -0.1715752256 0.0000000000
1 4 2 3 0.1192184407 0.0000000000
1 4 3 3 0.0001508281 0.0000000000
1 4 1 4 0.6989861599 0.0000000000
1 4 2 4 -0.0015586439 0.0000000000
1 4 3 4 -0.0005139820 0.0000000000
1 4 1 5 -0.1712916014 0.0000000000
1 4 2 5 -0.1187506063 0.0000000000
1 4 3 5 0.0001383913 0.0000000000
1 4 1 6 -0.0279429860 0.0000000000
1 4 2 6 -0.0280264225 0.0000000000
1 4 3 6 -0.0000398970 0.0000000000
1 4 1 7 0.0006557087 0.0000000000
1 4 2 7 -0.0000005875 0.0000000000
1 4 3 7 0.0000047601 0.0000000000
1 4 1 8 -0.3097691935 0.0000000000
1 4 2 8 -0.0004463751 0.0000000000
1 4 3 8 0.0009555247 0.0000000000
1 4 1 9 -0.0054074232 0.0000000000
1 4 2 9 -0.0002368801 0.0000000000
1 4 3 9 0.0000062213 0.0000000000
1 4 1 10 0.0105928897 0.0000000000
1 4 2 10 -0.0160391897 0.0000000000
1 4 3 10 0.0000134587 0.0000000000
1 4 1 11 0.0105860601 0.0000000000
1 4 2 11 0.0160397193 0.0000000000
1 4 3 11 0.0000157331 0.0000000000
1 4 1 12 -0.0054095032 0.0000000000
1 4 2 12 0.0002464120 0.0000000000
1 4 3 12 0.0000074317 0.0000000000
2 4 1 1 -0.0000379301 0.0000000000
2 4 2 1 -0.0600051330 0.0000000000
2 4 3 1 0.0000001415 0.0000000000
2 4 1 2 0.0699940876 0.0000000000
2 4 2 2 0.0286414372 0.0000000000
2 4 3 2 -0.0000549551 0.0000000000
2 4 1 3 0.0605793537 0.0000000000
2 4 2 3 -0.2757289134 0.0000000000
2 4 3 3 0.0000667213 0.0000000000
2 4 1 4 -0.0015586439 0.0000000000
2 4 2 4 0.6412687784 0.0000000000
2 4 3 4 -0.0004127263 0.0000000000
2 4 1 5 -0.0600650875 0.0000000000
2 4 2 5 -0.2750169475 0.0000000000
2 4 3 5 -0.0001042123 0.0000000000
2 4 1 6 -0.0699273780 0.0000000000
2 4 2 6 0.0286495710 0.0000000000
2 4 3 6 0.0000580739 0.0000000000
2 4 1 7 -0.0000042309 0.0000000000
2 4 2 7 -0.0013107943 0.0000000000
2 4 3 7 0.0000006740 0.0000000000
2 4 1 8 -0.0003326407 0.0000000000
2 4 2 8 -0.0552738052 0.0000000000
2 4 3 8 -0.0000036621 0.0000000000
2 4 1 9 -0.0013496519 0.0000000000
2 4 2 9 0.0019512352 0.0000000000
2 4 3 9 0.0000019314 0.0000000000
2 4 1 10 0.0144395195 0.0000000000
2 4 2 10 -0.0187383694 0.0000000000
2 4 3 10 -0.0000103404 0.0000000000
2 4 1 11 -0.0143923684 0.0000000000
2 4 2 11 -0.0187258803 0.0000000000
2 4 3 11 0.0000129982 0.0000000000
2 4 1 12 0.0013552953 0.0000000000
2 4 2 12 0.0019460837 0.0000000000
2 4 3 12 -0.0000014376 0.0000000000
3 4 1 1 -0.0000039114 0.0000000000
3 4 2 1 -0.0000008480 0.0000000000
3 4 3 1 -0.0065286696 0.0000000000
3 4 1 2 -0.0000234638 0.0000000000
3 4 2 2 -0.0000634991 0.0000000000
3 4 3 2 0.0084986903 0.0000000000
3 4 1 3 0.0002548181 0.0000000000
3 4 2 3 -0.0001156095 0.0000000000
3 4 3 3 -0.0635649286 0.0000000000
3 4 1 4 -0.0005139820 0.0000000000
3 4 2 4 -0.0004127263 0.0000000000
3 4 3 4 0.1309326713 0.0000000000
3 4 1 5 0.0002380044 0.0000000000
3 4 2 5 0.0000726667 0.0000000000
3 4 3 5 -0.0635774944 0.0000000000
3 4 1 6 -0.0000214722 0.0000000000
3 4 2 6 0.0000635160 0.0000000000
3 4 3 6 0.0084510296 0.0000000000
3 4 1 7 0.0000050768 0.0000000000
3 4 2 7 0.0000001883 0.0000000000
3 4 3 7 -0.0010930621 0.0000000000
3 4 1 8 0.0008760248 0.0000000000
3 4 2 8 -0.0000004472 0.0000000000
3 4 3 8 -0.0343169383 0.0000000000
3 4 1 9 -0.0000000918 0.0000000000
3 4 2 9 0.0000219480 0.0000000000
3 4 3 9 0.0070830029 0.0000000000
3 4 1 10 -0.0000381708 0.0000000000
3 4 2 10 0.0000694870 0.0000000000
3 4 3 10 0.0033331295 0.0000000000
3 4 1 11 -0.0000417744 0.0000000000
3 4 2 11 -0.0000745350 0.0000000000
3 4 3 11 0.0033235625 0.0000000000
3 4 1 12 -0.0000007087 0.0000000000
3 4 2 12 -0.0000213555 0.0000000000
3 4 3 12 0.0070733344 0.0000000000
1 5 1 1 -0.0279044455 0.0000000000
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3 9 3 1 0.0033224173 0.0000000000
3 9 1 2 -0.0004547969 0.0000000000
3 9 2 2 0.0007428865 0.0000000000
3 9 3 2 -0.0343533456 0.0000000000
3 9 1 3 0.0000238359 0.0000000000
3 9 2 3 0.0000213338 0.0000000000
3 9 3 3 0.0033364930 0.0000000000
3 9 1 4 0.0000062213 0.0000000000
3 9 2 4 0.0000019314 0.0000000000
3 9 3 4 0.0070830029 0.0000000000
3 9 1 5 -0.0000053180 0.0000000000
3 9 2 5 -0.0000048754 0.0000000000
3 9 3 5 -0.0011030688 0.0000000000
3 9 1 6 0.0000018487 0.0000000000
3 9 2 6 -0.0000148657 0.0000000000
3 9 3 6 0.0070747952 0.0000000000
3 9 1 7 0.0000233016 0.0000000000
3 9 2 7 -0.0000037489 0.0000000000
3 9 3 7 -0.0039822193 0.0000000000
3 9 1 8 0.0000007408 0.0000000000
3 9 2 8 0.0000050429 0.0000000000
3 9 3 8 0.0002119679 0.0000000000
3 9 1 9 0.0004383255 0.0000000000
3 9 2 9 -0.0007495387 0.0000000000
3 9 3 9 0.0233289394 0.0000000000
3 9 1 10 -0.0000057665 0.0000000000
3 9 2 10 -0.0000173784 0.0000000000
3 9 3 10 -0.0039979708 0.0000000000
3 9 1 11 -0.0000028728 0.0000000000
3 9 2 11 0.0000037772 0.0000000000
3 9 3 11 -0.0011541319 0.0000000000
3 9 1 12 -0.0000032343 0.0000000000
3 9 2 12 0.0000007597 0.0000000000
3 9 3 12 0.0002221697 0.0000000000
1 10 1 1 -0.0054126255 0.0000000000
1 10 2 1 0.0013504933 0.0000000000
1 10 3 1 -0.0000013242 0.0000000000
1 10 1 2 -0.0107113733 0.0000000000
1 10 2 2 -0.0283380696 0.0000000000
1 10 3 2 0.0000767240 0.0000000000
1 10 1 3 -0.1192593266 0.0000000000
1 10 2 3 -0.1107317683 0.0000000000
1 10 3 3 0.0004074283 0.0000000000
1 10 1 4 0.0105928897 0.0000000000
1 10 2 4 0.0144395195 0.0000000000
1 10 3 4 -0.0000381708 0.0000000000
1 10 1 5 -0.0006536143 0.0000000000
1 10 2 5 0.0030270907 0.0000000000
1 10 3 5 0.0000231724 0.0000000000
1 10 1 6 -0.0007245705 0.0000000000
1 10 2 6 0.0008974817 0.0000000000
1 10 3 6 -0.0000014639 0.0000000000
1 10 1 7 -0.0007192951 0.0000000000
1 10 2 7 -0.0013583031 0.0000000000
1 10 3 7 -0.0000034913 0.0000000000
1 10 1 8 0.0009351351 0.0000000000
1 10 2 8 -0.0004964945 0.0000000000
1 10 3 8 -0.0000134317 0.0000000000
1 10 1 9 0.0011187266 0.0000000000
1 10 2 9 0.0003737334 0.0000000000
1 10 3 9 -0.0000057665 0.0000000000
1 10 1 10 0.1243860820 0.0000000000
1 10 2 10 0.1200875273 0.0000000000
1 10 3 10 -0.0004602127 0.0000000000
1 10 1 11 0.0003648081 0.0000000000
1 10 2 11 0.0007623048 0.0000000000
1 10 3 11 0.0000033075 0.0000000000
1 10 1 12 0.0000440923 0.0000000000
1 10 2 12 -0.0000875234 0.0000000000
1 10 3 12 -0.0000027475 0.0000000000
2 10 1 1 0.0002402354 0.0000000000
2 10 2 1 0.0019507526 0.0000000000
2 10 3 1 0.0000224984 0.0000000000
2 10 1 2 0.0021809363 0.0000000000
2 10 2 2 0.0024853417 0.0000000000
2 10 3 2 0.0000017061 0.0000000000
2 10 1 3 -0.1106583291 0.0000000000
2 10 2 3 -0.2469104616 0.0000000000
2 10 3 3 0.0006916309 0.0000000000
2 10 1 4 -0.0160391897 0.0000000000
2 10 2 4 -0.0187383694 0.0000000000
2 10 3 4 0.0000694870 0.0000000000
2 10 1 5 0.0040760977 0.0000000000
2 10 2 5 -0.0028497982 0.0000000000
2 10 3 5 0.0000083495 0.0000000000
2 10 1 6 0.0008459388 0.0000000000
2 10 2 6 0.0002142257 0.0000000000
2 10 3 6 -0.0000036660 0.0000000000
2 10 1 7 0.0001860274 0.0000000000
2 10 2 7 -0.0000458996 0.0000000000
2 10 3 7 0.0000030592 0.0000000000
2 10 1 8 0.0002568274 0.0000000000
2 10 2 8 0.0010557521 0.0000000000
2 10 3 8 -0.0000132227 0.0000000000
2 10 1 9 -0.0003734498 0.0000000000
2 10 2 9 0.0008747692 0.0000000000
2 10 3 9 -0.0000173784 0.0000000000
2 10 1 10 0.1200875273 0.0000000000
2 10 2 10 0.2628468442 0.0000000000
2 10 3 10 -0.0007832000 0.0000000000
2 10 1 11 -0.0007613460 0.0000000000
2 10 2 11 -0.0010783560 0.0000000000
2 10 3 11 -0.0000007522 0.0000000000
2 10 1 12 -0.0000875182 0.0000000000
2 10 2 12 -0.0000065651 0.0000000000
2 10 3 12 -0.0000036874 0.0000000000
3 10 1 1 -0.0000081967 0.0000000000
3 10 2 1 -0.0000001237 0.0000000000
3 10 3 1 0.0070850755 0.0000000000
3 10 1 2 -0.0000232712 0.0000000000
3 10 2 2 0.0000170799 0.0000000000
3 10 3 2 0.0033471471 0.0000000000
3 10 1 3 0.0004748256 0.0000000000
3 10 2 3 0.0007981835 0.0000000000
3 10 3 3 -0.0343298007 0.0000000000
3 10 1 4 0.0000134587 0.0000000000
3 10 2 4 -0.0000103405 0.0000000000
3 10 3 4 0.0033331295 0.0000000000
3 10 1 5 0.0000032733 0.0000000000
3 10 2 5 -0.0000120374 0.0000000000
3 10 3 5 0.0070789064 0.0000000000
3 10 1 6 0.0000032592 0.0000000000
3 10 2 6 -0.0000023231 0.0000000000
3 10 3 6 -0.0011037950 0.0000000000
3 10 1 7 -0.0000009301 0.0000000000
3 10 2 7 0.0000055374 0.0000000000
3 10 3 7 0.0002115764 0.0000000000
3 10 1 8 -0.0000192240 0.0000000000
3 10 2 8 -0.0000034412 0.0000000000
3 10 3 8 -0.0039854957 0.0000000000
3 10 1 9 0.0000057245 0.0000000000
3 10 2 9 -0.0000168235 0.0000000000
3 10 3 9 -0.0039979708 0.0000000000
3 10 1 10 -0.0004602127 0.0000000000
3 10 2 10 -0.0007832000 0.0000000000
3 10 3 10 0.0232911459 0.0000000000
3 10 1 11 0.0000034075 0.0000000000
3 10 2 11 0.0000008141 0.0000000000
3 10 3 11 0.0002216016 0.0000000000
3 10 1 12 0.0000024691 0.0000000000
3 10 2 12 0.0000035706 0.0000000000
3 10 3 12 -0.0011540997 0.0000000000
1 11 1 1 -0.0054092715 0.0000000000
1 11 2 1 -0.0013555965 0.0000000000
1 11 3 1 0.0000001801 0.0000000000
1 11 1 2 -0.0007214836 0.0000000000
1 11 2 2 -0.0008947641 0.0000000000
1 11 3 2 -0.0000013816 0.0000000000
1 11 1 3 -0.0006535177 0.0000000000
1 11 2 3 -0.0030242376 0.0000000000
1 11 3 3 0.0000230225 0.0000000000
1 11 1 4 0.0105860601 0.0000000000
1 11 2 4 -0.0143923684 0.0000000000
1 11 3 4 -0.0000417744 0.0000000000
1 11 1 5 -0.1191899104 0.0000000000
1 11 2 5 0.1102328292 0.0000000000
1 11 3 5 0.0004297868 0.0000000000
1 11 1 6 -0.0106367363 0.0000000000
1 11 2 6 0.0282649092 0.0000000000
1 11 3 6 0.0000795076 0.0000000000
1 11 1 7 -0.0007108338 0.0000000000
1 11 2 7 0.0013584131 0.0000000000
1 11 3 7 -0.0000037256 0.0000000000
1 11 1 8 0.0009232393 0.0000000000
1 11 2 8 0.0005036167 0.0000000000
1 11 3 8 -0.0000137523 0.0000000000
1 11 1 9 0.0000441706 0.0000000000
1 11 2 9 0.0000874507 0.0000000000
1 11 3 9 -0.0000028728 0.0000000000
1 11 1 10 0.0003648081 0.0000000000
1 11 2 10 -0.0007613460 0.0000000000
1 11 3 10 0.0000034075 0.0000000000
1 11 1 11 0.1242447047 0.0000000000
1 11 2 11 -0.1196253121 0.0000000000
1 11 3 11 -0.0004735545 0.0000000000
1 11 1 12 0.0011165515 0.0000000000
1 11 2 12 -0.0003785139 0.0000000000
1 11 3 12 -0.0000062955 0.0000000000
2 11 1 1 -0.0002443913 0.0000000000
2 11 2 1 0.0019472705 0.0000000000
2 11 3 1 -0.0000228551 0.0000000000
2 11 1 2 -0.0008458890 0.0000000000
2 11 2 2 0.0002133747 0.0000000000
2 11 3 2 0.0000038006 0.0000000000
2 11 1 3 -0.0040769738 0.0000000000
2 11 2 3 -0.0028517802 0.0000000000
2 11 3 3 -0.0000102773 0.0000000000
2 11 1 4 0.0160397193 0.0000000000
2 11 2 4 -0.0187258803 0.0000000000
2 11 3 4 -0.0000745350 0.0000000000
2 11 1 5 0.1101852042 0.0000000000
2 11 2 5 -0.2457879680 0.0000000000
2 11 3 5 -0.0007303903 0.0000000000
2 11 1 6 -0.0021764366 0.0000000000
2 11 2 6 0.0024986117 0.0000000000
2 11 3 6 -0.0000012463 0.0000000000
2 11 1 7 -0.0001875025 0.0000000000
2 11 2 7 -0.0000426890 0.0000000000
2 11 3 7 -0.0000031825 0.0000000000
2 11 1 8 -0.0002616998 0.0000000000
2 11 2 8 0.0010584371 0.0000000000
2 11 3 8 0.0000137831 0.0000000000
2 11 1 9 0.0000875801 0.0000000000
2 11 2 9 -0.0000065851 0.0000000000
2 11 3 9 0.0000037772 0.0000000000
2 11 1 10 0.0007623048 0.0000000000
2 11 2 10 -0.0010783560 0.0000000000
2 11 3 10 0.0000008141 0.0000000000
2 11 1 11 -0.1196253121 0.0000000000
2 11 2 11 0.2618910323 0.0000000000
2 11 3 11 0.0008032201 0.0000000000
2 11 1 12 0.0003785630 0.0000000000
2 11 2 12 0.0008659070 0.0000000000
2 11 3 12 0.0000176886 0.0000000000
3 11 1 1 -0.0000075990 0.0000000000
3 11 2 1 0.0000008973 0.0000000000
3 11 3 1 0.0070751927 0.0000000000
3 11 1 2 0.0000035884 0.0000000000
3 11 2 2 0.0000031365 0.0000000000
3 11 3 2 -0.0011068937 0.0000000000
3 11 1 3 0.0000026772 0.0000000000
3 11 2 3 0.0000127979 0.0000000000
3 11 3 3 0.0070797257 0.0000000000
3 11 1 4 0.0000157331 0.0000000000
3 11 2 4 0.0000129982 0.0000000000
3 11 3 4 0.0033235625 0.0000000000
3 11 1 5 0.0004881784 0.0000000000
3 11 2 5 -0.0008200612 0.0000000000
3 11 3 5 -0.0344369900 0.0000000000
3 11 1 6 -0.0000242742 0.0000000000
3 11 2 6 -0.0000146049 0.0000000000
3 11 3 6 0.0033015268 0.0000000000
3 11 1 7 -0.0000009352 0.0000000000
3 11 2 7 -0.0000057127 0.0000000000
3 11 3 7 0.0002174946 0.0000000000
3 11 1 8 -0.0000191909 0.0000000000
3 11 2 8 0.0000034726 0.0000000000
3 11 3 8 -0.0039775098 0.0000000000
3 11 1 9 0.0000025434 0.0000000000
3 11 2 9 -0.0000036546 0.0000000000
3 11 3 9 -0.0011541319 0.0000000000
3 11 1 10 0.0000033075 0.0000000000
3 11 2 10 -0.0000007522 0.0000000000
3 11 3 10 0.0002216016 0.0000000000
3 11 1 11 -0.0004735545 0.0000000000
3 11 2 11 0.0008032201 0.0000000000
3 11 3 11 0.0234335940 0.0000000000
3 11 1 12 0.0000054903 0.0000000000
3 11 2 12 0.0000166112 0.0000000000
3 11 3 12 -0.0039882142 0.0000000000
1 12 1 1 0.0105855712 0.0000000000
1 12 2 1 0.0143728374 0.0000000000
1 12 3 1 0.0000399484 0.0000000000
1 12 1 2 -0.0006525912 0.0000000000
1 12 2 2 0.0030200277 0.0000000000
1 12 3 2 -0.0000197255 0.0000000000
1 12 1 3 -0.0007207700 0.0000000000
1 12 2 3 0.0008943232 0.0000000000
1 12 3 3 0.0000011443 0.0000000000
1 12 1 4 -0.0054095032 0.0000000000
1 12 2 4 0.0013552953 0.0000000000
1 12 3 4 -0.0000007087 0.0000000000
1 12 1 5 -0.0106150557 0.0000000000
1 12 2 5 -0.0282454177 0.0000000000
1 12 3 5 -0.0000757031 0.0000000000
1 12 1 6 -0.1191454884 0.0000000000
1 12 2 6 -0.1100936205 0.0000000000
1 12 3 6 -0.0003975915 0.0000000000
1 12 1 7 0.0009229792 0.0000000000
1 12 2 7 -0.0005037754 0.0000000000
1 12 3 7 0.0000126500 0.0000000000
1 12 1 8 -0.0007103191 0.0000000000
1 12 2 8 -0.0013578732 0.0000000000
1 12 3 8 0.0000041222 0.0000000000
1 12 1 9 0.0003648868 0.0000000000
1 12 2 9 0.0007603371 0.0000000000
1 12 3 9 -0.0000032343 0.0000000000
1 12 1 10 0.0000440923 0.0000000000
1 12 2 10 -0.0000875182 0.0000000000
1 12 3 10 0.0000024691 0.0000000000
1 12 1 11 0.0011165515 0.0000000000
1 12 2 11 0.0003785630 0.0000000000
1 12 3 11 0.0000054903 0.0000000000
1 12 1 12 0.1242409443 0.0000000000
1 12 2 12 0.1195419141 0.0000000000
1 12 3 12 0.0004285026 0.0000000000
2 12 1 1 -0.0160382934 0.0000000000
2 12 2 1 -0.0187014265 0.0000000000
2 12 3 1 -0.0000675595 0.0000000000
2 12 1 2 0.0040749321 0.0000000000
2 12 2 2 -0.0028458952 0.0000000000
2 12 3 2 -0.0000100793 0.0000000000
2 12 1 3 0.0008468635 0.0000000000
2 12 2 3 0.0002133864 0.0000000000
2 12 3 3 0.0000033374 0.0000000000
2 12 1 4 0.0002464120 0.0000000000
2 12 2 4 0.0019460837 0.0000000000
2 12 3 4 -0.0000213555 0.0000000000
2 12 1 5 0.0021774440 0.0000000000
2 12 2 5 0.0025002570 0.0000000000
2 12 3 5 0.0000010111 0.0000000000
2 12 1 6 -0.1100422665 0.0000000000
2 12 2 6 -0.2455228636 0.0000000000
2 12 3 6 -0.0006734384 0.0000000000
2 12 1 7 0.0002621076 0.0000000000
2 12 2 7 0.0010570801 0.0000000000
2 12 3 7 0.0000124707 0.0000000000
2 12 1 8 0.0001873684 0.0000000000
2 12 2 8 -0.0000425950 0.0000000000
2 12 3 8 -0.0000028262 0.0000000000
2 12 1 9 -0.0007620875 0.0000000000
2 12 2 9 -0.0010768041 0.0000000000
2 12 3 9 0.0000007597 0.0000000000
2 12 1 10 -0.0000875234 0.0000000000
2 12 2 10 -0.0000065651 0.0000000000
2 12 3 10 0.0000035706 0.0000000000
2 12 1 11 -0.0003785139 0.0000000000
2 12 2 11 0.0008659070 0.0000000000
2 12 3 11 0.0000166112 0.0000000000
2 12 1 12 0.1195419141 0.0000000000
2 12 2 12 0.2616629458 0.0000000000
2 12 3 12 0.0007319320 0.0000000000
3 12 1 1 -0.0000195271 0.0000000000
3 12 2 1 -0.0000052671 0.0000000000
3 12 3 1 0.0033113689 0.0000000000
3 12 1 2 0.0000002941 0.0000000000
3 12 2 2 0.0000151101 0.0000000000
3 12 3 2 0.0070765348 0.0000000000
3 12 1 3 -0.0000047961 0.0000000000
3 12 2 3 0.0000041050 0.0000000000
3 12 3 3 -0.0011061356 0.0000000000
3 12 1 4 0.0000074317 0.0000000000
3 12 2 4 -0.0000014376 0.0000000000
3 12 3 4 0.0070733344 0.0000000000
3 12 1 5 0.0000225846 0.0000000000
3 12 2 5 -0.0000188681 0.0000000000
3 12 3 5 0.0032942713 0.0000000000
3 12 1 6 -0.0004462412 0.0000000000
3 12 2 6 -0.0007317915 0.0000000000
3 12 3 6 -0.0344545354 0.0000000000
3 12 1 7 0.0000232808 0.0000000000
3 12 2 7 0.0000033481 0.0000000000
3 12 3 7 -0.0039748605 0.0000000000
3 12 1 8 0.0000009313 0.0000000000
3 12 2 8 -0.0000047473 0.0000000000
3 12 3 8 0.0002175605 0.0000000000
3 12 1 9 -0.0000032134 0.0000000000
3 12 2 9 -0.0000006065 0.0000000000
3 12 3 9 0.0002221697 0.0000000000
3 12 1 10 -0.0000027475 0.0000000000
3 12 2 10 -0.0000036874 0.0000000000
3 12 3 10 -0.0011540997 0.0000000000
3 12 1 11 -0.0000062955 0.0000000000
3 12 2 11 0.0000176886 0.0000000000
3 12 3 11 -0.0039882142 0.0000000000
3 12 1 12 0.0004285026 0.0000000000
3 12 2 12 0.0007319320 0.0000000000
3 12 3 12 0.0234646220 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 14 1 14 1.3007809526 0.0000000000
1 14 2 14 -0.0000036297 0.0000000000
1 14 3 14 -0.0000050842 0.0000000000
2 14 1 14 -0.0000036297 0.0000000000
2 14 2 14 1.3039530436 0.0000000000
2 14 3 14 -0.0000008532 0.0000000000
3 14 1 14 -0.0000050842 0.0000000000
3 14 2 14 -0.0000008532 0.0000000000
3 14 3 14 1.2693940771 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 14 0.1624390120 0.0000000000
2 1 1 14 -0.0012271332 0.0000000000
3 1 1 14 0.0032075892 0.0000000000
1 2 1 14 -0.0285558733 0.0000000000
2 2 1 14 -0.0909844461 0.0000000000
3 2 1 14 0.0007377070 0.0000000000
1 3 1 14 -0.0280652525 0.0000000000
2 3 1 14 0.0911223636 0.0000000000
3 3 1 14 -0.0011838407 0.0000000000
1 4 1 14 0.1642972529 0.0000000000
2 4 1 14 0.0004072476 0.0000000000
3 4 1 14 -0.0019958964 0.0000000000
1 5 1 14 -0.0274923973 0.0000000000
2 5 1 14 -0.0917885013 0.0000000000
3 5 1 14 -0.0011822089 0.0000000000
1 6 1 14 -0.0277975898 0.0000000000
2 6 1 14 0.0923584476 0.0000000000
3 6 1 14 0.0007063268 0.0000000000
1 7 1 14 -0.1258605920 0.0000000000
2 7 1 14 0.0007863553 0.0000000000
3 7 1 14 -0.0018935420 0.0000000000
1 8 1 14 -0.1253884064 0.0000000000
2 8 1 14 -0.0006894199 0.0000000000
3 8 1 14 0.0014321800 0.0000000000
1 9 1 14 0.0138637745 0.0000000000
2 9 1 14 0.0856618322 0.0000000000
3 9 1 14 -0.0006890298 0.0000000000
1 10 1 14 0.0137187475 0.0000000000
2 10 1 14 -0.0857691263 0.0000000000
3 10 1 14 0.0007728616 0.0000000000
1 11 1 14 0.0137018848 0.0000000000
2 11 1 14 0.0856397679 0.0000000000
3 11 1 14 0.0008014274 0.0000000000
1 12 1 14 0.0137621474 0.0000000000
2 12 1 14 -0.0856180933 0.0000000000
3 12 1 14 -0.0006811625 0.0000000000
1 1 2 14 -0.0004894455 0.0000000000
2 1 2 14 -0.0801245233 0.0000000000
3 1 2 14 -0.0000463328 0.0000000000
1 2 2 14 -0.1081439653 0.0000000000
2 2 2 14 0.0899575195 0.0000000000
3 2 2 14 -0.0018110189 0.0000000000
1 3 2 14 0.1078162535 0.0000000000
2 3 2 14 0.0893761803 0.0000000000
3 3 2 14 -0.0021372025 0.0000000000
1 4 2 14 0.0000624077 0.0000000000
2 4 2 14 -0.0804476719 0.0000000000
3 4 2 14 -0.0001036707 0.0000000000
1 5 2 14 -0.1077856727 0.0000000000
2 5 2 14 0.0907256715 0.0000000000
3 5 2 14 0.0019638240 0.0000000000
1 6 2 14 0.1089228849 0.0000000000
2 6 2 14 0.0911223428 0.0000000000
3 6 2 14 0.0016341470 0.0000000000
1 7 2 14 0.0001048975 0.0000000000
2 7 2 14 0.0582459075 0.0000000000
3 7 2 14 0.0000090683 0.0000000000
1 8 2 14 -0.0000579625 0.0000000000
2 8 2 14 0.0582741282 0.0000000000
3 8 2 14 -0.0000052958 0.0000000000
1 9 2 14 0.0911862844 0.0000000000
2 9 2 14 -0.0857207492 0.0000000000
3 9 2 14 0.0011766493 0.0000000000
1 10 2 14 -0.0912911766 0.0000000000
2 10 2 14 -0.0857712840 0.0000000000
3 10 2 14 0.0012876902 0.0000000000
1 11 2 14 0.0914992227 0.0000000000
2 11 2 14 -0.0854769652 0.0000000000
3 11 2 14 -0.0013211319 0.0000000000
1 12 2 14 -0.0914293429 0.0000000000
2 12 2 14 -0.0853499391 0.0000000000
3 12 2 14 -0.0011738172 0.0000000000
1 1 3 14 0.0017565484 0.0000000000
2 1 3 14 -0.0000648005 0.0000000000
3 1 3 14 -0.4127128800 0.0000000000
1 2 3 14 0.0004005255 0.0000000000
2 2 3 14 -0.0010946156 0.0000000000
3 2 3 14 -0.4132076645 0.0000000000
1 3 3 14 -0.0006589300 0.0000000000
2 3 3 14 -0.0011617175 0.0000000000
3 3 3 14 -0.4131684759 0.0000000000
1 4 3 14 -0.0012661130 0.0000000000
2 4 3 14 -0.0000747541 0.0000000000
3 4 3 14 -0.4127327485 0.0000000000
1 5 3 14 -0.0006919204 0.0000000000
2 5 3 14 0.0010865393 0.0000000000
3 5 3 14 -0.4134506812 0.0000000000
1 6 3 14 0.0003983601 0.0000000000
2 6 3 14 0.0009444809 0.0000000000
3 6 3 14 -0.4134961239 0.0000000000
1 7 3 14 -0.0007477408 0.0000000000
2 7 3 14 0.0000027010 0.0000000000
3 7 3 14 0.1705098139 0.0000000000
1 8 3 14 0.0006681096 0.0000000000
2 8 3 14 -0.0000006071 0.0000000000
3 8 3 14 0.1705817211 0.0000000000
1 9 3 14 -0.0002966489 0.0000000000
2 9 3 14 0.0004961029 0.0000000000
3 9 3 14 0.1713135367 0.0000000000
1 10 3 14 0.0002957464 0.0000000000
2 10 3 14 0.0004999500 0.0000000000
3 10 3 14 0.1712996289 0.0000000000
1 11 3 14 0.0003075384 0.0000000000
2 11 3 14 -0.0005176705 0.0000000000
3 11 3 14 0.1713475152 0.0000000000
1 12 3 14 -0.0002892628 0.0000000000
2 12 3 14 -0.0004852002 0.0000000000
3 12 3 14 0.1713694035 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 14 1 1 0.1624390120 0.0000000000
2 14 1 1 -0.0004894455 0.0000000000
3 14 1 1 0.0017565484 0.0000000000
1 14 2 1 -0.0012271332 0.0000000000
2 14 2 1 -0.0801245233 0.0000000000
3 14 2 1 -0.0000648005 0.0000000000
1 14 3 1 0.0032075892 0.0000000000
2 14 3 1 -0.0000463328 0.0000000000
3 14 3 1 -0.4127128799 0.0000000000
1 14 1 2 -0.0285558733 0.0000000000
2 14 1 2 -0.1081439653 0.0000000000
3 14 1 2 0.0004005255 0.0000000000
1 14 2 2 -0.0909844460 0.0000000000
2 14 2 2 0.0899575195 0.0000000000
3 14 2 2 -0.0010946156 0.0000000000
1 14 3 2 0.0007377070 0.0000000000
2 14 3 2 -0.0018110189 0.0000000000
3 14 3 2 -0.4132076644 0.0000000000
1 14 1 3 -0.0280652525 0.0000000000
2 14 1 3 0.1078162535 0.0000000000
3 14 1 3 -0.0006589300 0.0000000000
1 14 2 3 0.0911223635 0.0000000000
2 14 2 3 0.0893761803 0.0000000000
3 14 2 3 -0.0011617175 0.0000000000
1 14 3 3 -0.0011838407 0.0000000000
2 14 3 3 -0.0021372026 0.0000000000
3 14 3 3 -0.4131684759 0.0000000000
1 14 1 4 0.1642972529 0.0000000000
2 14 1 4 0.0000624077 0.0000000000
3 14 1 4 -0.0012661131 0.0000000000
1 14 2 4 0.0004072476 0.0000000000
2 14 2 4 -0.0804476719 0.0000000000
3 14 2 4 -0.0000747541 0.0000000000
1 14 3 4 -0.0019958964 0.0000000000
2 14 3 4 -0.0001036707 0.0000000000
3 14 3 4 -0.4127327485 0.0000000000
1 14 1 5 -0.0274923973 0.0000000000
2 14 1 5 -0.1077856727 0.0000000000
3 14 1 5 -0.0006919204 0.0000000000
1 14 2 5 -0.0917885013 0.0000000000
2 14 2 5 0.0907256715 0.0000000000
3 14 2 5 0.0010865393 0.0000000000
1 14 3 5 -0.0011822089 0.0000000000
2 14 3 5 0.0019638240 0.0000000000
3 14 3 5 -0.4134506812 0.0000000000
1 14 1 6 -0.0277975898 0.0000000000
2 14 1 6 0.1089228849 0.0000000000
3 14 1 6 0.0003983601 0.0000000000
1 14 2 6 0.0923584476 0.0000000000
2 14 2 6 0.0911223428 0.0000000000
3 14 2 6 0.0009444809 0.0000000000
1 14 3 6 0.0007063268 0.0000000000
2 14 3 6 0.0016341470 0.0000000000
3 14 3 6 -0.4134961239 0.0000000000
1 14 1 7 -0.1258605920 0.0000000000
2 14 1 7 0.0001048975 0.0000000000
3 14 1 7 -0.0007477408 0.0000000000
1 14 2 7 0.0007863553 0.0000000000
2 14 2 7 0.0582459075 0.0000000000
3 14 2 7 0.0000027010 0.0000000000
1 14 3 7 -0.0018935420 0.0000000000
2 14 3 7 0.0000090683 0.0000000000
3 14 3 7 0.1705098139 0.0000000000
1 14 1 8 -0.1253884064 0.0000000000
2 14 1 8 -0.0000579625 0.0000000000
3 14 1 8 0.0006681096 0.0000000000
1 14 2 8 -0.0006894199 0.0000000000
2 14 2 8 0.0582741282 0.0000000000
3 14 2 8 -0.0000006071 0.0000000000
1 14 3 8 0.0014321801 0.0000000000
2 14 3 8 -0.0000052958 0.0000000000
3 14 3 8 0.1705817211 0.0000000000
1 14 1 9 0.0138637745 0.0000000000
2 14 1 9 0.0911862844 0.0000000000
3 14 1 9 -0.0002966489 0.0000000000
1 14 2 9 0.0856618322 0.0000000000
2 14 2 9 -0.0857207492 0.0000000000
3 14 2 9 0.0004961029 0.0000000000
1 14 3 9 -0.0006890298 0.0000000000
2 14 3 9 0.0011766492 0.0000000000
3 14 3 9 0.1713135367 0.0000000000
1 14 1 10 0.0137187475 0.0000000000
2 14 1 10 -0.0912911766 0.0000000000
3 14 1 10 0.0002957464 0.0000000000
1 14 2 10 -0.0857691263 0.0000000000
2 14 2 10 -0.0857712840 0.0000000000
3 14 2 10 0.0004999500 0.0000000000
1 14 3 10 0.0007728616 0.0000000000
2 14 3 10 0.0012876902 0.0000000000
3 14 3 10 0.1712996289 0.0000000000
1 14 1 11 0.0137018848 0.0000000000
2 14 1 11 0.0914992227 0.0000000000
3 14 1 11 0.0003075384 0.0000000000
1 14 2 11 0.0856397679 0.0000000000
2 14 2 11 -0.0854769652 0.0000000000
3 14 2 11 -0.0005176705 0.0000000000
1 14 3 11 0.0008014274 0.0000000000
2 14 3 11 -0.0013211319 0.0000000000
3 14 3 11 0.1713475152 0.0000000000
1 14 1 12 0.0137621474 0.0000000000
2 14 1 12 -0.0914293429 0.0000000000
3 14 1 12 -0.0002892628 0.0000000000
1 14 2 12 -0.0856180933 0.0000000000
2 14 2 12 -0.0853499391 0.0000000000
3 14 2 12 -0.0004852002 0.0000000000
1 14 3 12 -0.0006811625 0.0000000000
2 14 3 12 -0.0011738172 0.0000000000
3 14 3 12 0.1713694035 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-0.336205D-03 -0.312553D-03 -0.281458D-03 -0.240743D-03 -0.172465D-03
-0.113625D-03 0.182818D-02 0.183155D-02 0.275003D-02 0.276850D-02
0.294355D-02 0.325419D-02 0.375515D-02 0.375757D-02 0.435751D-02
0.435807D-02 0.449105D-02 0.455293D-02 0.456769D-02 0.473805D-02
0.474185D-02 0.522497D-02 0.532321D-02 0.532813D-02 0.611743D-02
0.612921D-02 0.673755D-02 0.674046D-02 0.730277D-02 0.730558D-02
0.138793D-01 0.139219D-01 0.139286D-01 0.140034D-01 0.140049D-01
0.140564D-01
Phonon frequencies in cm-1 :
- -0.737886D+02 -0.685974D+02 -0.617728D+02 -0.528370D+02 -0.378516D+02
- -0.249379D+02 0.401239D+03 0.401978D+03 0.603561D+03 0.607614D+03
- 0.646034D+03 0.714213D+03 0.824161D+03 0.824692D+03 0.956362D+03
- 0.956485D+03 0.985671D+03 0.999253D+03 0.100249D+04 0.103988D+04
- 0.104072D+04 0.114675D+04 0.116831D+04 0.116939D+04 0.134262D+04
- 0.134521D+04 0.147872D+04 0.147936D+04 0.160277D+04 0.160339D+04
- 0.304616D+04 0.305551D+04 0.305698D+04 0.307338D+04 0.307372D+04
- 0.308502D+04
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
-0.336205D-03 -0.312553D-03 -0.281458D-03 -0.240743D-03 -0.172454D-03
-0.113612D-03 0.182818D-02 0.183155D-02 0.275003D-02 0.276850D-02
0.294355D-02 0.325419D-02 0.375515D-02 0.375757D-02 0.435751D-02
0.435807D-02 0.449105D-02 0.455293D-02 0.456771D-02 0.473813D-02
0.474239D-02 0.522497D-02 0.532321D-02 0.532813D-02 0.611743D-02
0.612921D-02 0.673779D-02 0.674127D-02 0.730277D-02 0.730558D-02
0.138793D-01 0.139219D-01 0.139287D-01 0.140041D-01 0.140072D-01
0.140564D-01
Phonon frequencies in cm-1 :
- -0.737886D+02 -0.685974D+02 -0.617728D+02 -0.528370D+02 -0.378493D+02
- -0.249349D+02 0.401239D+03 0.401978D+03 0.603561D+03 0.607615D+03
- 0.646034D+03 0.714213D+03 0.824161D+03 0.824692D+03 0.956362D+03
- 0.956485D+03 0.985671D+03 0.999253D+03 0.100250D+04 0.103990D+04
- 0.104084D+04 0.114675D+04 0.116831D+04 0.116939D+04 0.134262D+04
- 0.134521D+04 0.147877D+04 0.147954D+04 0.160277D+04 0.160339D+04
- 0.304616D+04 0.305551D+04 0.305699D+04 0.307354D+04 0.307423D+04
- 0.308503D+04
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
-0.336187D-03 -0.312553D-03 -0.281458D-03 -0.240743D-03 -0.172465D-03
-0.113624D-03 0.182818D-02 0.183155D-02 0.275003D-02 0.276850D-02
0.294355D-02 0.325419D-02 0.375515D-02 0.375757D-02 0.435751D-02
0.435807D-02 0.449105D-02 0.455293D-02 0.456769D-02 0.473859D-02
0.474196D-02 0.522498D-02 0.532321D-02 0.532813D-02 0.611744D-02
0.612921D-02 0.673820D-02 0.674084D-02 0.730277D-02 0.730558D-02
0.138793D-01 0.139219D-01 0.139287D-01 0.140038D-01 0.140078D-01
0.140566D-01
Phonon frequencies in cm-1 :
- -0.737844D+02 -0.685974D+02 -0.617728D+02 -0.528370D+02 -0.378516D+02
- -0.249375D+02 0.401239D+03 0.401978D+03 0.603561D+03 0.607615D+03
- 0.646034D+03 0.714213D+03 0.824161D+03 0.824692D+03 0.956362D+03
- 0.956485D+03 0.985671D+03 0.999253D+03 0.100249D+04 0.104000D+04
- 0.104074D+04 0.114675D+04 0.116831D+04 0.116939D+04 0.134262D+04
- 0.134521D+04 0.147886D+04 0.147944D+04 0.160277D+04 0.160339D+04
- 0.304616D+04 0.305551D+04 0.305699D+04 0.307348D+04 0.307436D+04
- 0.308506D+04
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
-0.334670D-03 -0.312552D-03 -0.281455D-03 -0.240721D-03 -0.152675D-03
0.146372D-03 0.182818D-02 0.183155D-02 0.275003D-02 0.276850D-02
0.300670D-02 0.325419D-02 0.375515D-02 0.375757D-02 0.435751D-02
0.435807D-02 0.449105D-02 0.455293D-02 0.456769D-02 0.473805D-02
0.474185D-02 0.522497D-02 0.532321D-02 0.532813D-02 0.611743D-02
0.612921D-02 0.673755D-02 0.674046D-02 0.730277D-02 0.730558D-02
0.138793D-01 0.139219D-01 0.139286D-01 0.140034D-01 0.140049D-01
0.140564D-01
Phonon frequencies in cm-1 :
- -0.734516D+02 -0.685973D+02 -0.617723D+02 -0.528321D+02 -0.335084D+02
- 0.321249D+02 0.401239D+03 0.401978D+03 0.603561D+03 0.607614D+03
- 0.659894D+03 0.714213D+03 0.824161D+03 0.824692D+03 0.956362D+03
- 0.956485D+03 0.985671D+03 0.999253D+03 0.100249D+04 0.103988D+04
- 0.104072D+04 0.114675D+04 0.116831D+04 0.116939D+04 0.134262D+04
- 0.134521D+04 0.147872D+04 0.147936D+04 0.160277D+04 0.160339D+04
- 0.304616D+04 0.305551D+04 0.305698D+04 0.307338D+04 0.307372D+04
- 0.308502D+04
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.8897260000E+00 1.8897260000E+00 1.8897260000E+00 Bohr
amu 1.20110000E+01 1.00794000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 3.50000000E+01 Hartree
etotal1 -3.7718768564E+01
etotal2 -1.3824675514E+01
etotal3 -3.1986502080E+01
fcart1 5.1371569464E-06 -1.8975889125E-04 -1.3136183920E-04
-1.3273465462E-04 -1.7145373764E-04 -4.3005401494E-05
-8.0692039410E-05 -8.9962967363E-05 -1.1880551471E-04
-2.7197483744E-05 -1.9070000648E-04 -1.1041941160E-05
-2.2947827761E-04 3.5704363074E-05 -1.1991770774E-04
1.0772800456E-05 1.2377339594E-04 -5.1513058439E-05
-8.8232529827E-05 -1.5220683344E-04 1.1627439937E-04
3.5811609755E-04 -1.4221469718E-04 6.9849660140E-05
-1.1148183101E-04 2.9899349809E-04 6.3203144222E-05
2.1481611136E-04 4.0180627623E-04 7.8278732976E-05
-9.0978577836E-05 -8.8466377495E-06 8.4134516596E-05
1.7195322775E-04 8.4866237768E-05 6.3905009429E-05
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
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 2
getwfk1 0
getwfk2 -1
getwfk3 1
iscf1 5
iscf2 -3
iscf3 5
istwfk1 2
istwfk2 1
istwfk3 1
ixc 11
jdtset 1 2 3
mkmem 1
mkqmem 1
mk1mem 1
natom 12
nband 16
ndtset 3
ngfft 108 108 54
nkpt 1
nqpt1 0
nqpt2 1
nqpt3 1
nstep1 50
nstep2 45
nstep3 45
nsym 1
ntype 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
optdriver1 0
optdriver2 1
optdriver3 1
rfatpol1 1 1
rfatpol2 1 1
rfatpol3 1 12
rfdir1 0 0 0
rfdir2 1 1 1
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rprim 1.0000000000E+01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
strten1 1.0569676778E-06 7.3044888995E-07 -2.9515226429E-05
3.2061567081E-09 1.8190212396E-09 -3.2367621341E-08
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
tolvrs1 1.00000000E-15
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-14
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 0.00000000E+00
type 1 1 1 1 1 1 2 2 2 2 2 2
xangst 3.6387440569E+00 5.1726036499E+00 2.3306142425E+00
4.3330160475E+00 6.3750975813E+00 2.3307302634E+00
5.7214979753E+00 6.3746708564E+00 2.3308643549E+00
6.4155539306E+00 5.1721264966E+00 2.3303848360E+00
5.7215474108E+00 3.9689905557E+00 2.3308422925E+00
4.3322234320E+00 3.9690709421E+00 2.3307961213E+00
2.5486765228E+00 5.1747908706E+00 2.3261359601E+00
7.5052663582E+00 5.1738939769E+00 2.3267765918E+00
3.7883255111E+00 7.3187388175E+00 2.3274514107E+00
6.2664921880E+00 7.3179394129E+00 2.3274002706E+00
6.2675557444E+00 3.0255670064E+00 2.3272630351E+00
3.7860009135E+00 3.0256113902E+00 2.3275712509E+00
xcart 6.8762297390E+00 9.7748042976E+00 4.4042226422E+00
8.1882136637E+00 1.2047188506E+01 4.4044418899E+00
1.0812064249E+01 1.2046382113E+01 4.4046952861E+00
1.2123639926E+01 9.7739026086E+00 4.4037891267E+00
1.0812157669E+01 7.5003051784E+00 4.4046535943E+00
8.1867158375E+00 7.5004570867E+00 4.4045663433E+00
4.8163006320E+00 9.7789375457E+00 4.3957599149E+00
1.4182897979E+01 9.7772426624E+00 4.3969705332E+00
7.1588977221E+00 1.3830412011E+01 4.3982457563E+00
1.1841954056E+01 1.3828901355E+01 4.3981491154E+00
1.1843963886E+01 5.7174930420E+00 4.3978897779E+00
7.1545048694E+00 5.7175769151E+00 4.3984722214E+00
xred 3.6387443148E-01 5.1726040165E-01 4.6612288154E-01
4.3330163546E-01 6.3750980331E-01 4.6614608572E-01
5.7214983808E-01 6.3746713082E-01 4.6617290402E-01
6.4155543852E-01 5.1721268631E-01 4.6607700023E-01
5.7215478162E-01 3.9689908370E-01 4.6616849154E-01
4.3322237390E-01 3.9690712234E-01 4.6615925730E-01
2.5486767034E-01 5.1747912373E-01 4.6522722500E-01
7.5052668901E-01 5.1738943436E-01 4.6535535133E-01
3.7883257796E-01 7.3187393362E-01 4.6549031514E-01
6.2664926321E-01 7.3179399315E-01 4.6548008710E-01
6.2675561885E-01 3.0255672208E-01 4.6545264000E-01
3.7860011819E-01 3.0256116046E-01 4.6551428317E-01
zatnum 6.000 1.000
================================================================================
- Total cpu time (s,m,h): 72446.1 1207.44 20.124
- Total wall clock time (s,m,h): 159484.1 2658.07 44.301
For major independent code sections, cpu and wall times (sec),
as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 34644.107 47.8 75964.924 47.6 149529
- fourwf(G->r) 9558.119 13.2 20870.713 13.1 69030
- fourdp 7748.164 10.7 17156.298 10.8 57638
- projbd 6561.953 9.1 14399.938 9.0 276173
- xc:pot/=fourdp 4228.581 5.8 9410.710 5.9 3330
- nonlop(apply) 2733.090 3.8 6061.888 3.8 125705
- vtowfk3(contrib) 2250.904 3.1 5005.113 3.1 -1
- cgwf3-O(npw) 2082.574 2.9 4614.386 2.9 -1
- getghc-other 632.159 0.9 1390.992 0.9 -1
- nonlop(forces) 423.124 0.6 943.424 0.6 45115
- 39 others 474.812 0.7 1177.500 0.7
- subtotal 71337.586 98.5 156995.886 98.4
================================================================================
Calculation completed.
Delivered 1569 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 72446.1 wall= 159484.2
# benzene molecule in a big box:
# computation of the response to homogeneous
# electric field and atomic displacements, at q=0
#
# This file is to perform a thorough ground state calculation for benzene
molecule,
# followed by RF calculations.
ndtset 3
#------------------------------------------------------------------------------------------
# The same for all datasets
kptopt 0
nkpt 1 # Only one k point is needed for isolated system,
# taken by default to be 0.0 0.0 0.0
kpt 0 0 0 # Gamma-point only
# istwfk 1 # Do not take advantage of the time-reversal symmetry to
store the
# wavefunctions (this is default for RF calculations,
here we are forcing
# the same for GS calculations)
# mkmem 0 # Keep GS wavefunctions on disk rather than in core
memory
# mk1mem 0 # Keep 1st der. wavefunctions on disk
# mkqmem 0 # Keep (k+q) GS wavefunctions on disk
nstep 45
#---------------------------------------------------------------------------------------
#Dataset 1: ground state calculation
# kptopt1 1 # Automatic generation of k points, taking
# into account the symmetry
iscf1 5 # Self-consistent calculation, using algorithm 5,
default
nstep1 50 #Maximal number of SCF cycles
tolvrs1 1.0d-15 # SCF stopping criterion (very demanding)
#Dataset 2: RF at q=0 0 0: d/dk perturbation
rfelfd2 2 # Activate the calculation of the d/dk perturbation
rfdir2 1 1 1 # Need to consider the perturbation in all 3
directions
nqpt2 1
qpt2 0.0 0.0 0.0 # This is a calculation at the Gamma point
getwfk2 -1 # Uses as input the output wf of the previous
dataset
# kptopt2 2 # Automatic generation of k points,
# using only the time-reversal symmetry to decrease
# the size of the k point set.
iscf2 -3 # The d/dk perturbation must be treated
# in a non-self-consistent way
tolwfr2 1.0d-20 # Must use tolwfr for non-self-consistent
calculations
# Here, the value of tolwfr is very low.
#Dataset 3: RF at q=0 0 0: phonons (this is always needed for IFCs)
nqpt3 1
qpt3 0.0 0.0 0.0 # This is a calculation at the Gamma point
rfphon3 1 # Activate the calculation of the atomic
dispacement perturbations
rfatpol3 1 12 # All the atoms (from 1 to natom) will be displaced
rfelfd3 3 # Activate the calculation of the electric field
perturbation
rfdir3 1 1 1 # Need to consider the perturbation in all 3
directions
getwfk3 1 # Uses as input wfs the output wfs of the dataset 1
getddk3 2 # Uses as input ddk wfs the output of the dataset 2
# kptopt3 2 # Automatic generation of k points,
# using only the time-reversal symmetry to decrease
# the size of the k point set.
tolvrs3 1.0d-14
iscf3 5 # Self-consistent calculation, using algorithm 5
################# Job control (machine-dependent) ######################
#cpum 110 # try to stop execution after 110 minutes (t- queue
on hartree)
# From version 3.3.* of ABINIP only!
#wfoptalg 1 # blocked CG algorithm minimization (allows
band-by-band parallelism)
#nbdblock 8 # number of bands in a block = number of processors
# for band-by-band parallelization
######################################################################################
#Common input variables
ecut 35
#Type of exchange-correlation potential
ixc 11 #GGA Perdew-Burke-Ernzerhof (PBE)
#Definition of the unit cell and ecut,
#for which one will have to make a convergence study
acell 3*1.889726 # 1A = 1.889726 bohr units
# (molecule lies in XY plane perpendic. to Z)
rprim 10 0 0
0 10 0 # these are the lattice params in Angstrom,
0 0 5 # for convenience
# (lattice params to be scaled by acell)
natom 12 # There are 12 atoms
nband 16 # 15 valence bands and 1 conduction bands
#Definition of the atom types
ntype 2 # There are two types of atoms
zatnum 6 1 # The keyword "zatnum" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, type 1 is Carbon, type 2 is
Hydrogene.
#Definition of the atoms
type 6*1 6*2 # 6 atoms of type 1 (Carbon)
# and 6 atoms of type 2 (Hydrogene)
#Definition of the SCF procedure
#toldfe 1.0d-8 #Tolerance on Etot in SCF cycle (in Ha) -
#stopping criterion for the CSF loop
# = 2.7d-7 eV
diemac 1.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
diemix 0.5 # function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescriptions for molecules
# in a big box
# Coordinates of atoms in the unit cell:
xred # Atomic positions in reduced (relative) coordinates
# will follow
# they are the result of geom. optim. with ABINIS:
# coords of C-atoms:
0.363874431481 0.517260401648 0.466122881540
0.433301635459 0.637509803307 0.466146085722
0.572149838077 0.637467130817 0.466172904021
0.641555438524 0.517212686315 0.466077000231
0.572154781623 0.396899083700 0.466168491544
0.433222373905 0.396907122338 0.466159257299
# coords of H-atoms:
0.254867670339 0.517479123730 0.465227224999
0.750526689013 0.517389434360 0.465355351329
0.378832577957 0.731873933616 0.465490315138
0.626649263207 0.731793993154 0.465480087103
0.626755618855 0.302556722084 0.465452640005
0.378600118185 0.302561160458 0.465514283175
- negative phonon frequencies???, Andriy Nevidomskyy, 09/09/2002
- Re: [abinit-forum] negative phonon frequencies???, Xavier Gonze, 09/09/2002
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