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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t67-t68/t67.abi
- output file -> t67.abo
- root for input files -> t67i
- root for output files -> t67o
DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 2
mpw = 326 nfft = 6912 nkpt = 2
================================================================================
P This job should need less than 3.220 Mbytes of memory.
P Max. in main chain + fourwf.f
P 9 blocks of mpw integer numbers, for 0.011 Mbytes.
P 69 blocks of mpw real(dp) numbers, for 0.172 Mbytes.
P 2 blocks of nfft integer numbers, for 0.053 Mbytes.
P 38 blocks of nfft real(dp) numbers, for 2.004 Mbytes.
P Additional real(dp) numbers, for 0.730 Mbytes.
P With residue estimated to be 0.249 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 3.220 Mbytes.
P Main chain + nonlop.f + opernl.f 3.058 Mbytes.
P XC chain 2.563 Mbytes.
P mkrho chain 2.648 Mbytes.
P fourdp chain 2.643 Mbytes.
- parallel k-point chain 2.511 Mbytes.
P newvtr chain 2.616 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.082 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
================================================================================
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = -3 lmnmax = 6 lnmax = 6
mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 4
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 326
nfft = 6912 nkpt = 4
================================================================================
P This job should need less than 3.020 Mbytes of memory.
P Max. in main chain + fourwf.f
P 30 blocks of mpw integer numbers, for 0.037 Mbytes.
P 288 blocks of mpw real(dp) numbers, for 0.716 Mbytes.
P 24 blocks of nfft real(dp) numbers, for 1.266 Mbytes.
P Additional integer numbers, for 0.002 Mbytes.
P Additional real(dp) numbers, for 0.750 Mbytes.
P With residue estimated to be 0.249 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 3.020 Mbytes.
P Main chain + nonlop.f + opernl.f 2.869 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.161 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
================================================================================
DATASET 3 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 4
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
xclevel = 1
- mband = 8 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 326
nfft = 6912 nkpt = 4
================================================================================
P This job should need less than 3.073 Mbytes of memory.
P Max. in main chain + fourwf.f
P 30 blocks of mpw integer numbers, for 0.037 Mbytes.
P 288 blocks of mpw real(dp) numbers, for 0.716 Mbytes.
P 25 blocks of nfft real(dp) numbers, for 1.318 Mbytes.
P Additional integer numbers, for 0.002 Mbytes.
P Additional real(dp) numbers, for 0.750 Mbytes.
P With residue estimated to be 0.249 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 3.073 Mbytes.
P Main chain + nonlop.f + opernl.f 2.922 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.161 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.5526000000E+00 7.5526000000E+00 1.2333300000E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
diemac 1.00000000E+01
ecut 5.00000000E+00 Hartree
- fftalg 512
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 7
iscf2 -3
iscf3 7
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.51052000E+01
P mkmem1 2
P mkmem2 4
P mkmem3 4
P mkqmem1 2
P mkqmem2 4
P mkqmem3 4
P mk1mem1 2
P mk1mem2 4
P mk1mem3 4
natom 4
nband1 8
nband2 8
nband3 8
ndtset 3
ngfft 16 16 27
nkpt1 2
nkpt2 4
nkpt3 4
nqpt1 0
nqpt2 1
nqpt3 1
nstep 24
nsym 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
prtpot1 0
prtpot2 1
prtpot3 1
prtvol 10
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rfstrs1 0
rfstrs2 0
rfstrs3 3
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
-0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 0.00000000E+00
typat 1 1 2 2
wtk1 0.25000 0.75000
wtk2 0.25000 0.25000 0.25000 0.25000
wtk3 0.25000 0.25000 0.25000 0.25000
xangst -1.1537374562E+00 1.9983318928E+00 5.7358888199E-03
1.1537374562E+00 1.9983318928E+00 3.2689865222E+00
-1.1537374562E+00 1.9983318928E+00 2.4417742410E+00
1.1537374562E+00 1.9983318928E+00 5.7050248744E+00
xcart -2.1802478215E+00 3.7763000000E+00 1.0839258998E-02
2.1802478215E+00 3.7763000000E+00 6.1774892590E+00
-2.1802478215E+00 3.7763000000E+00 4.6142845939E+00
2.1802478215E+00 3.7763000000E+00 1.0780934594E+01
xred 3.3333333333E-01 6.6666666667E-01 8.7886121300E-04
6.6666666667E-01 3.3333333333E-01 5.0087886121E-01
3.3333333333E-01 6.6666666667E-01 3.7413219446E-01
6.6666666667E-01 3.3333333333E-01 8.7413219446E-01
znucl 31.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 2, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 326, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5407435 3.7763000 0.0000000 G(1)= 0.0764439 0.1324047 0.0000000
R(2)= -6.5407435 3.7763000 0.0000000 G(2)= -0.0764439 0.1324047 0.0000000
R(3)= 0.0000000 0.0000000 12.3333000 G(3)= 0.0000000 0.0000000 0.0810813
Unit cell volume ucvol= 6.0926032E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 27
ecut(hartree)= 5.000 => boxcut(ratio)= 2.09432
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/31ga.3.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/31ga.3.hgh
- Hartwigsen-Goedecker-Hutter psp for Ga, from PRB58, 3641 (1998)
- 31.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5600000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6107910; h11s= 2.3693250; h22s= -0.2490150; h33s= -0.5517960
rrp = 0.7045960; h11p= 0.7463050; h22p= -0.5131320; h33p= 0.0000000
k11p= 0.0296070; k22p= -0.0008730; k33p= 0.0000000
rrd = 0.9825800; h11d= 0.0754370; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0014860; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 5.91122074
--- l ekb(1:nproj) -->
0 -0.636687 -0.017197 1.920868
1 -0.676457 0.963544
2 0.945855
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/33as.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/33as.5.hgh
- Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
- 33.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5200000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4564000; h11s= 4.5607610; h22s= 1.6923890; h33s= -1.3738040
rrp = 0.5505620; h11p= 1.8122470; h22p= -0.6467270; h33p= 0.0000000
k11p= 0.0524660; k22p= 0.0205620; k33p= 0.0000000
rrd = 0.6852830; h11d= 0.3123730; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0042730; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 8.49486654
--- l ekb(1:nproj) -->
0 -0.541009 0.585426 1.599968
1 -0.242708 0.660717
2 0.314361
pspatm: atomic psp has been read and splines computed
4.60994793E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 8 bands with npw= 324 for ikpt= 1 by node 0
P newkpt: treating 8 bands with npw= 326 for ikpt= 2 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 325.500 325.499
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -16.980015302620 -1.698E+01 2.218E-03 1.368E+00
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.11215 Average Vxc (hartree)= -0.31530
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.32457 -0.27626 -0.09022 0.05529 0.07863 0.07888 0.11142 0.11215
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.26232 -0.23856 -0.12557 -0.09779 -0.00433 0.02708 0.04927 0.06601
ETOT 2 -16.987063798291 -7.048E-03 1.576E-06 4.571E-02
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12809 Average Vxc (hartree)= -0.31644
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31122 -0.26200 -0.07794 0.06870 0.09469 0.09469 0.12809 0.12809
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24729 -0.22238 -0.11551 -0.08636 0.00903 0.04158 0.06384 0.08116
ETOT 3 -16.987113350203 -4.955E-05 1.293E-07 3.745E-03
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12749 Average Vxc (hartree)= -0.31648
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31214 -0.26298 -0.07862 0.06786 0.09418 0.09418 0.12749 0.12749
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24828 -0.22349 -0.11608 -0.08703 0.00834 0.04101 0.06313 0.08059
ETOT 4 -16.987117969476 -4.619E-06 2.493E-08 2.601E-04
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31653
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26268 -0.07845 0.06813 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22310 -0.11599 -0.08690 0.00854 0.04125 0.06338 0.08087
ETOT 5 -16.987118243445 -2.740E-07 6.686E-10 4.642E-06
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12783 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07845 0.06812 0.09449 0.09449 0.12783 0.12783
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24795 -0.22312 -0.11596 -0.08687 0.00853 0.04124 0.06337 0.08087
ETOT 6 -16.987118252337 -8.892E-09 6.069E-11 8.594E-08
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26268 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22311 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08087
ETOT 7 -16.987118252485 -1.475E-10 2.098E-12 2.722E-09
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12783 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12783 0.12783
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
ETOT 8 -16.987118252490 -5.127E-12 1.379E-13 3.047E-11
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
ETOT 9 -16.987118252490 -1.492E-13 3.683E-15 1.297E-12
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12783 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12783 0.12783
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
ETOT 10 -16.987118252490 7.105E-15 3.135E-16 2.167E-13
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
ETOT 11 -16.987118252490 -4.619E-14 1.554E-17 5.325E-14
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
ETOT 12 -16.987118252490 0.000E+00 1.980E-18 1.503E-14
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
ETOT 13 -16.987118252490 -2.842E-14 1.638E-18 3.772E-17
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
ETOT 14 -16.987118252490 -3.553E-15 7.505E-21 1.283E-18
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
ETOT 15 -16.987118252490 1.776E-14 2.319E-22 1.027E-20
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
At SCF step 15 vres2 = 1.03E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.62191681E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.62191681E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.18753066E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5407435, 3.7763000, 0.0000000, ]
- [ -6.5407435, 3.7763000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.3333000, ]
lattice_lengths: [ 7.55260, 7.55260, 12.33330, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0926032E+02
convergence: {deltae: 1.776E-14, res2: 1.027E-20, residm: 2.319E-22, diffor: null, }
etotal : -1.69871183E+01
entropy : 0.00000000E+00
fermie : 1.27835003E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.62191681E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.62191681E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.18753066E-04, ]
pressure_GPa: -1.6114E+01
xred :
- [ 3.3333E-01, 6.6667E-01, 8.7886E-04, Ga]
- [ 6.6667E-01, 3.3333E-01, 5.0088E-01, Ga]
- [ 3.3333E-01, 6.6667E-01, 3.7413E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7413E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 1.33253118E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.33253118E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.33253118E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.33253118E-03, ]
force_length_stats: {min: 1.33253118E-03, max: 1.33253118E-03, mean: 1.33253118E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.05184302
2 2.00000 1.02052063
3 2.00000 2.35888826
4 2.00000 2.36526473
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.752E-24; max= 23.194E-23
0.0000 0.0000 0.2500 1 2.31943E-22 kpt; spin; max resid(k); each band:
2.37E-23 2.14E-23 2.17E-23 2.20E-23 3.45E-24 3.37E-24 2.32E-22 7.46E-23
0.5000 0.0000 0.2500 1 1.68757E-23 kpt; spin; max resid(k); each band:
1.69E-23 1.35E-23 4.94E-24 1.02E-23 1.27E-23 2.64E-24 1.07E-23 2.41E-24
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000878861213
0.666666666667 0.333333333333 0.500878861213
0.333333333333 0.666666666667 0.374132194455
0.666666666667 0.333333333333 0.874132194455
rms dE/dt= 9.4885E-03; max dE/dt= 1.6435E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.016434474908
2 0.000000000000 0.000000000000 -0.016434474908
3 0.000000000000 0.000000000000 0.016434538582
4 0.000000000000 0.000000000000 0.016434538582
cartesian coordinates (angstrom) at end:
1 -1.15373745623738 1.99833189279842 0.00573588881990
2 1.15373745623738 1.99833189279842 3.26898652217142
3 -1.15373745623738 1.99833189279842 2.44177424102495
4 1.15373745623738 1.99833189279842 5.70502487437647
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00133253117536
2 -0.00000000000000 -0.00000000000000 0.00133253117536
3 -0.00000000000000 -0.00000000000000 -0.00133253117536
4 -0.00000000000000 -0.00000000000000 -0.00133253117536
frms,max,avg= 7.6933723E-04 1.3325312E-03 0.000E+00 0.000E+00 -2.581E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.06852150230499
2 -0.00000000000000 -0.00000000000000 0.06852150230499
3 -0.00000000000000 -0.00000000000000 -0.06852150230499
4 -0.00000000000000 -0.00000000000000 -0.06852150230499
frms,max,avg= 3.9560908E-02 6.8521502E-02 0.000E+00 0.000E+00 -1.327E-07 e/A
length scales= 7.552600000000 7.552600000000 12.333300000000 bohr
= 3.996663785597 3.996663785597 6.526501266703 angstroms
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12784 Average Vxc (hartree)= -0.31654
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.31189 -0.26269 -0.07846 0.06812 0.09449 0.09449 0.12784 0.12784
kpt# 2, nband= 8, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.24794 -0.22312 -0.11597 -0.08688 0.00853 0.04124 0.06337 0.08086
Total charge density [el/Bohr^3]
) Maximum= 9.4874E-02 at reduced coord. 0.8750 0.4375 0.9259
)Next maximum= 9.4874E-02 at reduced coord. 0.5625 0.4375 0.9259
) Minimum= 1.3914E-03 at reduced coord. 0.0000 0.0000 0.1852
)Next minimum= 1.4051E-03 at reduced coord. 0.0000 0.0000 0.6667
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.23655865086404E+00
hartree : 1.58016084558430E+00
xc : -4.77108336430520E+00
Ewald energy : -1.68251609438580E+01
psp_core : 7.56646668043390E-01
local_psp : -6.10045729074692E+00
non_local_psp : 2.13621718192816E+00
total_energy : -1.69871182524903E+01
total_energy_eV : -4.62242995443725E+02
band_energy : -7.89990169136041E-01
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 0.000000000000 -0.069871361485
2 0.000000000000 -0.000000000000 -0.069871361485
3 -0.000000000000 0.000000000000 0.069871361485
4 -0.000000000000 -0.000000000000 0.069871361485
nonlocal contribution to red. grads
1 -0.000000000000 0.000000000000 0.302579546975
2 0.000000000000 -0.000000000000 0.302579546975
3 0.000000000000 -0.000000000000 -0.368488532075
4 0.000000000000 -0.000000000000 -0.368488532075
local psp contribution to red. grads
1 0.000000000000 -0.000000000000 -0.249142660400
2 -0.000000000000 0.000000000000 -0.249142660397
3 0.000000000000 -0.000000000000 0.315051709184
4 0.000000000000 0.000000000000 0.315051709180
residual contribution to red. grads
1 -0.000000000000 -0.000000000000 0.000000000002
2 -0.000000000000 0.000000000000 -0.000000000001
3 0.000000000000 -0.000000000000 -0.000000000011
4 -0.000000000000 0.000000000000 -0.000000000008
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.62191681E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.62191681E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.18753066E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6114E+01 GPa]
- sigma(1 1)= 1.35981464E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.35981464E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.11464417E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 326, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5407435 3.7763000 0.0000000 G(1)= 0.0764439 0.1324047 0.0000000
R(2)= -6.5407435 3.7763000 0.0000000 G(2)= -0.0764439 0.1324047 0.0000000
R(3)= 0.0000000 0.0000000 12.3333000 G(3)= 0.0000000 0.0000000 0.0810813
Unit cell volume ucvol= 6.0926032E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 27
ecut(hartree)= 5.000 => boxcut(ratio)= 2.09432
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 5
2) idir= 2 ipert= 5
3) idir= 3 ipert= 5
================================================================================
--------------------------------------------------------------------------------
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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -27.484792204477 -2.748E+01 9.363E-02 0.000E+00
ETOT 2 -27.590689985482 -1.059E-01 5.373E-04 0.000E+00
ETOT 3 -27.591499930993 -8.099E-04 5.270E-06 0.000E+00
ETOT 4 -27.591509294674 -9.364E-06 6.659E-08 0.000E+00
ETOT 5 -27.591509410477 -1.158E-07 8.054E-10 0.000E+00
ETOT 6 -27.591509411969 -1.492E-09 1.279E-11 0.000E+00
ETOT 7 -27.591509411988 -1.955E-11 1.393E-13 0.000E+00
ETOT 8 -27.591509411988 -2.096E-13 2.619E-15 0.000E+00
ETOT 9 -27.591509411989 -4.263E-14 2.503E-17 0.000E+00
ETOT 10 -27.591509411989 -9.948E-14 6.515E-19 0.000E+00
ETOT 11 -27.591509411989 8.171E-14 3.649E-20 0.000E+00
ETOT 12 -27.591509411989 -6.040E-14 9.592E-21 0.000E+00
At SCF step 12 max residual= 9.59E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.238E-22; max= 95.918E-22
0.0000 0.0000 0.2500 1 7.29498E-21 kpt; spin; max resid(k); each band:
1.83E-21 1.86E-21 1.53E-21 1.36E-21 4.64E-21 3.42E-21 4.25E-21 7.29E-21
0.5000 0.0000 0.2500 1 9.42256E-21 kpt; spin; max resid(k); each band:
3.79E-21 1.15E-21 9.42E-21 7.42E-21 3.65E-21 7.26E-21 3.32E-21 1.32E-21
0.0000 0.5000 0.2500 1 9.59175E-21 kpt; spin; max resid(k); each band:
7.62E-21 1.89E-21 3.75E-21 3.78E-21 9.59E-21 4.37E-21 5.25E-21 7.59E-21
0.5000 0.5000 0.2500 1 9.59176E-21 kpt; spin; max resid(k); each band:
7.62E-21 1.89E-21 3.75E-21 3.78E-21 9.59E-21 4.37E-21 5.25E-21 7.59E-21
dfpt_looppert : ek2= 2.9529458503E+01
f-sum rule ratio= 1.7863237572E+00
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
kpt# 2, nband= 8, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
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= 1.03959878E+02 eigvalue= -1.66355613E+01 local= -8.90210934E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.27491733E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 2.92882862E+01 enl1= -2.43384556E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.75915094E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2759150941E+02 Ha. Also 2DEtotal= -0.750803153886E+03 eV
( non-var. 2DEtotal : -2.7591509411E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -27.514284687740 -2.751E+01 1.061E-01 0.000E+00
ETOT 2 -27.591043133313 -7.676E-02 5.889E-04 0.000E+00
ETOT 3 -27.591505015007 -4.619E-04 5.719E-06 0.000E+00
ETOT 4 -27.591509365757 -4.351E-06 5.308E-08 0.000E+00
ETOT 5 -27.591509410963 -4.521E-08 6.851E-10 0.000E+00
ETOT 6 -27.591509411463 -4.998E-10 7.371E-12 0.000E+00
ETOT 7 -27.591509411469 -5.691E-12 1.008E-13 0.000E+00
ETOT 8 -27.591509411468 3.553E-15 1.082E-15 0.000E+00
ETOT 9 -27.591509411469 -3.553E-14 1.882E-17 0.000E+00
ETOT 10 -27.591509411468 1.172E-13 5.838E-19 0.000E+00
ETOT 11 -27.591509411468 -2.487E-14 2.988E-20 0.000E+00
ETOT 12 -27.591509411469 -6.040E-14 9.592E-21 0.000E+00
At SCF step 12 max residual= 9.59E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.110E-22; max= 95.918E-22
0.0000 0.0000 0.2500 1 7.35451E-21 kpt; spin; max resid(k); each band:
2.05E-21 1.86E-21 1.53E-21 1.36E-21 4.29E-21 1.50E-21 7.35E-21 5.82E-21
0.5000 0.0000 0.2500 1 9.59175E-21 kpt; spin; max resid(k); each band:
7.62E-21 1.89E-21 3.75E-21 3.78E-21 9.59E-21 4.37E-21 5.25E-21 7.59E-21
0.0000 0.5000 0.2500 1 9.42255E-21 kpt; spin; max resid(k); each band:
3.79E-21 1.15E-21 9.42E-21 7.42E-21 3.65E-21 7.26E-21 3.32E-21 1.32E-21
0.5000 0.5000 0.2500 1 9.59174E-21 kpt; spin; max resid(k); each band:
7.62E-21 1.89E-21 3.75E-21 3.78E-21 9.59E-21 4.37E-21 5.25E-21 7.59E-21
dfpt_looppert : ek2= 2.9529458503E+01
f-sum rule ratio= 1.7863237572E+00
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
kpt# 2, nband= 8, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
-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= 1.03959878E+02 eigvalue= -1.66355613E+01 local= -8.90210933E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.27491733E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 2.92882862E+01 enl1= -2.43384556E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.75915094E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2759150941E+02 Ha. Also 2DEtotal= -0.750803153872E+03 eV
( non-var. 2DEtotal : -2.7591509411E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 3
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -3.9228787933618 -3.923E+00 4.119E-03 0.000E+00
ETOT 2 -3.9252694787871 -2.391E-03 3.286E-06 0.000E+00
ETOT 3 -3.9252717725798 -2.294E-06 3.477E-09 0.000E+00
ETOT 4 -3.9252717756038 -3.024E-09 5.284E-12 0.000E+00
ETOT 5 -3.9252717756081 -4.336E-12 7.860E-15 0.000E+00
ETOT 6 -3.9252717756081 -1.643E-14 1.218E-17 0.000E+00
ETOT 7 -3.9252717756081 1.377E-14 2.088E-20 0.000E+00
ETOT 8 -3.9252717756081 -2.220E-15 8.596E-21 0.000E+00
At SCF step 8 max residual= 8.60E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.797E-22; max= 85.956E-22
0.0000 0.0000 0.2500 1 4.81775E-21 kpt; spin; max resid(k); each band:
4.54E-21 4.68E-21 4.82E-21 2.57E-21 1.94E-21 1.94E-21 3.15E-21 3.14E-21
0.5000 0.0000 0.2500 1 8.59562E-21 kpt; spin; max resid(k); each band:
4.83E-21 8.60E-21 4.23E-21 2.25E-21 4.94E-21 3.75E-21 7.00E-21 1.12E-21
0.0000 0.5000 0.2500 1 8.59562E-21 kpt; spin; max resid(k); each band:
4.83E-21 8.60E-21 4.23E-21 2.25E-21 4.94E-21 3.75E-21 7.00E-21 1.12E-21
0.5000 0.5000 0.2500 1 8.59562E-21 kpt; spin; max resid(k); each band:
4.83E-21 8.60E-21 4.23E-21 2.25E-21 4.94E-21 3.75E-21 7.00E-21 1.12E-21
dfpt_looppert : ek2= 8.3052196703E+00
f-sum rule ratio= 8.9506005637E-01
prteigrs : about to open file t67t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 8, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.05109 -0.10335 0.21213 -0.32473 0.04325 0.04325 -0.06580 -0.06580
kpt# 2, nband= 8, wtk= 0.25000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.03589 -0.03653 -0.00575 -0.09541 0.17718 0.04935 0.09535 -0.08140
kpt# 3, nband= 8, wtk= 0.25000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.03589 -0.03653 -0.00575 -0.09541 0.17718 0.04935 0.09535 -0.08140
kpt# 4, nband= 8, wtk= 0.25000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.03589 -0.03653 -0.00575 -0.09541 0.17718 0.04935 0.09535 -0.08140
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.03310971E+01 eigvalue= -1.08416486E+00 local= -7.54928492E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -7.43367039E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 2.22762449E+00 enl1= -4.16873165E-01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.92527178E+00
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.3925271776E+01 Ha. Also 2DEtotal= -0.106812077041E+03 eV
( non-var. 2DEtotal : -3.9252717755E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
direction matrix element
alpha beta real part imaginary part
1 1 13.3329039190 0.0000000000
1 2 0.0000000001 0.0000000000
1 3 0.0000000000 0.0000000000
2 1 0.0000000001 0.0000000000
2 2 4.4443013063 0.0000000000
2 3 0.0000000000 0.0000000000
3 1 0.0000000000 0.0000000000
3 2 0.0000000000 0.0000000000
3 3 2.1782982674 0.0000000000
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 4, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 326, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, rfstrs: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5407435 3.7763000 0.0000000 G(1)= 0.0764439 0.1324047 0.0000000
R(2)= -6.5407435 3.7763000 0.0000000 G(2)= -0.0764439 0.1324047 0.0000000
R(3)= 0.0000000 0.0000000 12.3333000 G(3)= 0.0000000 0.0000000 0.0810813
Unit cell volume ucvol= 6.0926032E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 27
ecut(hartree)= 5.000 => boxcut(ratio)= 2.09432
--------------------------------------------------------------------------------
symkchk : k-point set has full space-group symmetry.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 3 ipert= 1
3) idir= 1 ipert= 3
4) idir= 3 ipert= 3
5) idir= 1 ipert= 6
6) idir= 3 ipert= 6
7) idir= 1 ipert= 7
8) idir= 2 ipert= 7
9) idir= 3 ipert= 7
10) idir= 1 ipert= 8
11) idir= 2 ipert= 8
12) idir= 3 ipert= 8
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 3 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 4 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 6 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 7.6053728321409 -2.998E+01 1.105E-02 7.278E+02
ETOT 2 4.9498046224341 -2.656E+00 8.677E-04 6.854E+00
ETOT 3 4.9231233739846 -2.668E-02 1.274E-04 2.689E-01
ETOT 4 4.9222160104294 -9.074E-04 1.819E-06 7.525E-03
ETOT 5 4.9221955912241 -2.042E-05 1.908E-07 1.126E-04
ETOT 6 4.9221951426660 -4.486E-07 3.589E-09 2.360E-06
ETOT 7 4.9221951278414 -1.482E-08 3.539E-10 4.673E-08
ETOT 8 4.9221951272761 -5.653E-10 9.271E-12 3.824E-10
ETOT 9 4.9221951272558 -2.031E-11 8.179E-13 1.513E-11
At SCF step 9 vres2 = 1.51E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.960E-15; max= 81.786E-14
0.0000 0.0000 0.2500 1 8.17856E-13 kpt; spin; max resid(k); each band:
5.40E-17 2.46E-16 1.45E-16 1.59E-16 9.33E-17 7.57E-15 2.39E-16 8.18E-13
0.5000 0.0000 0.2500 1 3.70013E-16 kpt; spin; max resid(k); each band:
1.02E-16 6.82E-17 3.70E-16 2.75E-16 5.51E-17 1.93E-16 1.49E-16 2.13E-16
0.0000 0.5000 0.2500 1 6.12223E-16 kpt; spin; max resid(k); each band:
2.64E-16 1.47E-16 1.57E-16 1.17E-16 5.81E-17 2.36E-16 2.06E-16 6.12E-16
0.5000 0.5000 0.2500 1 2.74293E-16 kpt; spin; max resid(k); each band:
1.07E-16 7.20E-17 4.45E-17 2.74E-16 5.95E-17 1.96E-16 1.70E-16 2.15E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.71774966E+01 eigvalue= 1.38081200E-01 local= -1.65085632E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.07391457E+01 Hartree= 5.49636252E+00 xc= -3.03241788E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 9.39492454E+00 enl1= -5.45926217E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.26658837E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -6.56798484E+00 fr.nonlo= 3.24398489E+01 Ewald= 1.17162147E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4922195127E+01 Ha. Also 2DEtotal= 0.133939741042E+03 eV
(2DErelax= -3.2665883657E+01 Ha. 2DEnonrelax= 3.7588078784E+01 Ha)
( non-var. 2DEtotal : 4.9221950910E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 210.55852137088 8.911E+01 6.140E-02 1.255E+05
ETOT 2 29.395874100053 -1.812E+02 3.296E-02 6.477E+03
ETOT 3 15.571472754472 -1.382E+01 2.244E-03 6.826E+02
ETOT 4 14.761112134784 -8.104E-01 2.462E-04 5.225E+00
ETOT 5 14.754826573374 -6.286E-03 2.452E-06 2.396E-01
ETOT 6 14.754499939769 -3.266E-04 2.100E-07 2.128E-03
ETOT 7 14.754496275048 -3.665E-06 3.201E-09 1.765E-04
ETOT 8 14.754496000475 -2.746E-07 1.185E-10 3.588E-06
ETOT 9 14.754495995430 -5.045E-09 1.638E-12 1.951E-08
ETOT 10 14.754495995401 -2.977E-11 1.422E-14 5.682E-10
ETOT 11 14.754495995400 -1.080E-12 3.298E-16 1.097E-11
At SCF step 11 vres2 = 1.10E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.278E-18; max= 32.979E-17
0.0000 0.0000 0.2500 1 3.29790E-16 kpt; spin; max resid(k); each band:
3.03E-17 2.30E-17 3.89E-17 3.30E-16 2.36E-17 2.36E-17 3.75E-17 3.72E-17
0.5000 0.0000 0.2500 1 1.63661E-16 kpt; spin; max resid(k); each band:
1.59E-17 1.65E-17 1.50E-17 1.60E-17 9.72E-17 6.85E-17 1.64E-16 5.95E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.01015170E+02 eigvalue= 8.86362178E-01 local= -4.60241022E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.21155376E+01 Hartree= 3.40894380E+01 xc= -8.68160806E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 2.54056938E+01 enl1= -1.41266370E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.06690954E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.68895268E+01 fr.nonlo= 7.84636283E+01 Ewald= 5.98713482E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1475449600E+02 Ha. Also 2DEtotal= 0.401490254192E+03 eV
(2DErelax= -1.0669095372E+02 Ha. 2DEnonrelax= 1.2144544971E+02 Ha)
( non-var. 2DEtotal : 1.4754496109E+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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 35.019035108272 -1.023E+02 8.937E-02 6.728E+03
ETOT 2 5.3484633283507 -2.967E+01 5.391E-02 6.055E+01
ETOT 3 4.9293964740780 -4.191E-01 5.542E-04 2.535E+00
ETOT 4 4.9209978794339 -8.399E-03 2.189E-05 2.593E-02
ETOT 5 4.9209098547528 -8.802E-05 1.821E-06 4.696E-04
ETOT 6 4.9209068222439 -3.033E-06 2.866E-08 2.264E-05
ETOT 7 4.9209067008320 -1.214E-07 2.927E-09 2.999E-07
ETOT 8 4.9209066972821 -3.550E-09 7.896E-11 5.472E-09
ETOT 9 4.9209066971413 -1.408E-10 5.394E-12 2.620E-10
ETOT 10 4.9209066971337 -7.532E-12 1.750E-13 1.229E-11
At SCF step 10 vres2 = 1.23E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.624E-16; max= 17.503E-14
0.0000 0.0000 0.2500 1 1.75034E-13 kpt; spin; max resid(k); each band:
2.17E-17 1.81E-16 1.17E-16 2.64E-16 7.63E-17 1.46E-15 1.62E-16 1.75E-13
0.5000 0.0000 0.2500 1 3.14025E-16 kpt; spin; max resid(k); each band:
5.92E-17 5.24E-17 3.14E-16 3.05E-16 1.08E-16 2.80E-16 1.57E-16 1.53E-16
0.0000 0.5000 0.2500 1 4.47146E-16 kpt; spin; max resid(k); each band:
1.92E-16 1.66E-16 1.06E-16 8.22E-17 9.16E-17 9.67E-17 1.21E-16 4.47E-16
0.5000 0.5000 0.2500 1 2.79882E-16 kpt; spin; max resid(k); each band:
6.06E-17 5.82E-17 3.80E-17 2.80E-16 1.25E-16 2.56E-16 1.76E-16 1.55E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.58718566E+02 eigvalue= -7.54768735E+00 local= -1.23199146E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.11381810E+01 Hartree= 3.65617414E+01 xc= -1.49188587E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.27890882E+01 enl1= -2.03669230E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.32403708E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.23805397E+01 fr.nonlo= 1.02368512E+02 Ewald= 1.25755622E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4920906697E+01 Ha. Also 2DEtotal= 0.133904681075E+03 eV
(2DErelax= -1.3240370751E+02 Ha. 2DEnonrelax= 1.3732461421E+02 Ha)
( non-var. 2DEtotal : 4.9209088276E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 3 along direction 3
Found 6 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1018.3045864288 6.074E+02 5.417E-01 6.231E+05
ETOT 2 82.795805596172 -9.355E+02 3.836E-01 3.227E+04
ETOT 3 16.185973833711 -6.661E+01 1.728E-02 1.278E+03
ETOT 4 14.478671376085 -1.707E+00 3.338E-04 5.934E+01
ETOT 5 14.406489874519 -7.218E-02 1.552E-05 4.038E-01
ETOT 6 14.405933269711 -5.566E-04 2.578E-07 1.173E-02
ETOT 7 14.405919387079 -1.388E-05 5.638E-09 6.805E-04
ETOT 8 14.405918340120 -1.047E-06 3.086E-10 1.731E-05
ETOT 9 14.405918318852 -2.127E-08 6.772E-12 1.169E-06
ETOT 10 14.405918317650 -1.202E-09 1.784E-13 8.336E-08
ETOT 11 14.405918317561 -8.902E-11 4.116E-14 1.438E-09
ETOT 12 14.405918317556 -4.661E-12 9.225E-16 2.706E-11
At SCF step 12 vres2 = 2.71E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.948E-17; max= 92.250E-17
0.0000 0.0000 0.2500 1 9.22503E-16 kpt; spin; max resid(k); each band:
1.90E-16 1.56E-16 1.71E-16 9.23E-16 6.00E-16 6.00E-16 4.31E-16 3.13E-16
0.5000 0.0000 0.2500 1 3.29570E-16 kpt; spin; max resid(k); each band:
1.04E-16 5.45E-17 9.83E-17 7.52E-17 3.26E-16 1.47E-16 3.30E-16 2.74E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.59922352E+02 eigvalue= -3.88613523E+00 local= -2.37773067E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.53959053E+02 Hartree= 1.61239027E+02 xc= -3.58456499E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.52812128E+02 enl1= -4.38978255E+02
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.96468652E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 7.79302358E+01 fr.nonlo= 2.27458241E+02 Ewald= 1.05486094E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1440591832E+02 Ha. Also 2DEtotal= 0.392004973195E+03 eV
(2DErelax= -3.9646865222E+02 Ha. 2DEnonrelax= 4.1087457054E+02 Ha)
( non-var. 2DEtotal : 1.4405916877E+01 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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t67o_DS2_1WF13
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -1592.6213049591 -1.593E+03 4.897E+00 3.393E+03
ETOT 2 -1614.7703597139 -2.215E+01 1.583E-02 5.723E+01
ETOT 3 -1615.1451219535 -3.748E-01 1.204E-03 1.902E+00
ETOT 4 -1615.1535794758 -8.458E-03 1.638E-06 7.208E-02
ETOT 5 -1615.1537161675 -1.367E-04 6.171E-08 7.451E-03
ETOT 6 -1615.1537317930 -1.563E-05 2.867E-09 6.531E-05
ETOT 7 -1615.1537319222 -1.293E-07 4.882E-11 1.133E-06
ETOT 8 -1615.1537319239 -1.610E-09 1.414E-12 7.436E-08
ETOT 9 -1615.1537319240 -1.171E-10 2.946E-14 1.040E-08
ETOT 10 -1615.1537319240 -2.478E-11 5.232E-15 1.609E-10
ETOT 11 -1615.1537319240 3.411E-11 2.337E-16 3.728E-12
At SCF step 11 vres2 = 3.73E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.371E-18; max= 23.370E-17
0.0000 0.0000 0.2500 1 2.33698E-16 kpt; spin; max resid(k); each band:
6.47E-18 4.11E-18 7.66E-18 6.00E-17 9.39E-17 1.10E-16 1.49E-16 2.34E-16
0.5000 0.0000 0.2500 1 4.37698E-17 kpt; spin; max resid(k); each band:
3.18E-18 2.78E-17 1.90E-18 3.15E-17 2.18E-17 1.35E-17 4.38E-17 1.46E-17
0.0000 0.5000 0.2500 1 3.13809E-17 kpt; spin; max resid(k); each band:
3.46E-18 2.25E-17 3.31E-18 2.71E-17 2.76E-17 2.55E-17 3.14E-17 1.49E-17
0.5000 0.5000 0.2500 1 3.33411E-17 kpt; spin; max resid(k); each band:
2.87E-18 2.32E-17 3.33E-17 2.60E-17 2.95E-17 2.56E-17 3.24E-17 1.22E-17
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.94901565E+03 eigvalue= -1.41915531E+03 local= -7.56364251E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -3.23030746E+03 Hartree= 2.80421141E+02 xc= -2.22022721E+02
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 2.59053748E+03 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.61515373E+03
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1615153732E+04 Ha. Also 2DEtotal= -0.439505681923E+05 eV
( non-var. 2DEtotal : -1.6151537318E+03 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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t67o_DS2_1WF15
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -92.021193439538 -9.202E+01 1.334E-01 7.461E+02
ETOT 2 -95.740775170719 -3.720E+00 1.791E-03 8.019E+00
ETOT 3 -95.792602329056 -5.183E-02 3.320E-05 1.476E-01
ETOT 4 -95.793153346960 -5.510E-04 1.993E-07 2.558E-03
ETOT 5 -95.793159498292 -6.151E-06 1.774E-09 1.702E-04
ETOT 6 -95.793160110869 -6.126E-07 1.081E-10 5.163E-06
ETOT 7 -95.793160117862 -6.992E-09 3.564E-12 9.623E-08
ETOT 8 -95.793160118042 -1.800E-10 2.118E-14 2.505E-09
ETOT 9 -95.793160118046 -4.036E-12 9.503E-16 4.795E-11
At SCF step 9 vres2 = 4.79E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.672E-17; max= 95.030E-17
0.0000 0.0000 0.2500 1 9.50297E-16 kpt; spin; max resid(k); each band:
9.50E-16 4.32E-16 6.17E-16 4.31E-16 1.82E-16 2.47E-16 3.06E-16 3.37E-16
0.5000 0.0000 0.2500 1 6.88953E-16 kpt; spin; max resid(k); each band:
5.70E-17 5.59E-16 5.33E-16 6.89E-16 2.67E-16 2.25E-16 2.21E-16 5.10E-16
0.0000 0.5000 0.2500 1 6.90117E-16 kpt; spin; max resid(k); each band:
5.67E-17 5.60E-16 5.34E-16 6.90E-16 2.68E-16 2.25E-16 2.20E-16 5.14E-16
0.5000 0.5000 0.2500 1 6.88807E-16 kpt; spin; max resid(k); each band:
5.70E-17 5.59E-16 5.33E-16 6.89E-16 2.67E-16 2.25E-16 2.21E-16 5.14E-16
Seven components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.07792695E+02 eigvalue= -3.98132454E+01 local= -2.57347471E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -1.91586320E+02 Hartree= 1.16385565E+01 xc= -7.61103949E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 8.11336649E+01 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.57931601E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.9579316012E+02 Ha. Also 2DEtotal= -0.260666445113E+04 eV
( non-var. 2DEtotal : -9.5793160025E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.7253280099902 -1.159E+01 3.141E-02 5.079E+02
ETOT 2 3.7090315483546 -2.016E+00 7.599E-04 1.951E+01
ETOT 3 3.6305300074546 -7.850E-02 2.431E-05 1.241E+00
ETOT 4 3.6266304552621 -3.900E-03 4.104E-06 4.116E-02
ETOT 5 3.6265365296568 -9.393E-05 1.625E-07 9.049E-04
ETOT 6 3.6265336686813 -2.861E-06 1.827E-08 2.245E-05
ETOT 7 3.6265335860791 -8.260E-08 5.524E-10 5.183E-07
ETOT 8 3.6265335828245 -3.255E-09 5.766E-11 2.388E-08
ETOT 9 3.6265335825776 -2.469E-10 1.933E-12 4.381E-10
ETOT 10 3.6265335825703 -7.359E-12 2.070E-13 1.613E-11
At SCF step 10 vres2 = 1.61E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.554E-15; max= 20.701E-14
0.0000 0.0000 0.2500 1 2.07010E-13 kpt; spin; max resid(k); each band:
2.06E-17 2.36E-17 6.71E-17 1.29E-16 1.13E-16 3.00E-17 1.64E-13 2.07E-13
0.5000 0.0000 0.2500 1 3.54708E-16 kpt; spin; max resid(k); each band:
1.14E-17 1.13E-16 1.54E-16 2.26E-17 3.55E-16 1.64E-16 1.85E-16 1.42E-16
0.5000 0.5000 0.2500 1 2.58949E-16 kpt; spin; max resid(k); each band:
2.03E-17 1.66E-17 2.59E-16 1.77E-16 6.71E-17 3.67E-17 8.49E-17 4.00E-17
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.71150060E+01 eigvalue= -3.24089586E-01 local= -9.79476864E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.09855757E+01 Hartree= 6.30732145E+00 xc= -1.68930894E+00
kin1= -1.07708386E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.19188143E+00 enl1= -7.73650766E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.36868802E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.59598345E-01 fr.kin= 8.52771673E+00 fr.loc= -4.78739924E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 5.50661726E+00 fr.xc= -4.56334750E-01 Ewald= 3.29790945E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 7.56646668E-01
Resulting in :
2DEtotal= 0.3626533583E+01 Ha. Also 2DEtotal= 0.986829973965E+02 eV
(2DErelax= -1.3686880193E+01 Ha. 2DEnonrelax= 1.7313413776E+01 Ha)
( non-var. 2DEtotal : 3.6265337969E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 5.7067764826620 -1.161E+01 3.670E-02 5.057E+02
ETOT 2 3.7079385934565 -1.999E+00 7.047E-04 1.934E+01
ETOT 3 3.6306708943118 -7.727E-02 3.625E-05 1.247E+00
ETOT 4 3.6266453999687 -4.025E-03 6.909E-06 4.379E-02
ETOT 5 3.6265371427401 -1.083E-04 1.998E-07 9.748E-04
ETOT 6 3.6265336881862 -3.455E-06 2.529E-08 2.531E-05
ETOT 7 3.6265335864741 -1.017E-07 7.600E-10 5.890E-07
ETOT 8 3.6265335827366 -3.738E-09 7.703E-11 2.372E-08
ETOT 9 3.6265335825047 -2.319E-10 2.166E-12 4.553E-10
ETOT 10 3.6265335824979 -6.805E-12 1.876E-13 1.779E-11
At SCF step 10 vres2 = 1.78E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.531E-15; max= 18.757E-14
0.0000 0.0000 0.2500 1 1.87569E-13 kpt; spin; max resid(k); each band:
1.76E-17 1.96E-17 2.63E-16 9.65E-17 9.56E-17 1.27E-16 1.11E-13 1.88E-13
0.5000 0.0000 0.2500 1 2.08982E-16 kpt; spin; max resid(k); each band:
1.40E-17 1.38E-17 2.07E-16 1.52E-16 1.24E-16 2.09E-16 5.16E-17 1.51E-16
0.5000 0.5000 0.2500 1 3.02778E-16 kpt; spin; max resid(k); each band:
1.27E-17 1.00E-16 1.45E-16 2.50E-17 3.03E-16 5.23E-17 8.12E-17 4.65E-17
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.71150065E+01 eigvalue= -3.24089716E-01 local= -9.79476912E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.09855757E+01 Hartree= 6.30732145E+00 xc= -1.68930892E+00
kin1= -1.07708386E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 4.19188156E+00 enl1= -7.73650767E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.36868802E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.59598345E-01 fr.kin= 8.52771673E+00 fr.loc= -4.78739924E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 5.50661726E+00 fr.xc= -4.56334750E-01 Ewald= 3.29790945E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 7.56646668E-01
Resulting in :
2DEtotal= 0.3626533582E+01 Ha. Also 2DEtotal= 0.986829973945E+02 eV
(2DErelax= -1.3686880194E+01 Ha. 2DEnonrelax= 1.7313413776E+01 Ha)
( non-var. 2DEtotal : 3.6265337893E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 12 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.2308742078813 -1.167E+01 9.677E-03 5.756E+02
ETOT 2 3.9628446346627 -2.268E+00 7.100E-04 1.654E+01
ETOT 3 3.8982189500622 -6.463E-02 1.320E-05 1.100E+00
ETOT 4 3.8944301281591 -3.789E-03 1.115E-06 3.287E-02
ETOT 5 3.8943534635353 -7.666E-05 2.125E-08 4.080E-04
ETOT 6 3.8943524163926 -1.047E-06 4.190E-10 6.069E-06
ETOT 7 3.8943524020959 -1.430E-08 5.746E-12 8.007E-08
ETOT 8 3.8943524019500 -1.459E-10 8.147E-14 1.960E-09
ETOT 9 3.8943524019464 -3.613E-12 1.316E-15 2.885E-11
At SCF step 9 vres2 = 2.88E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.545E-17; max= 13.158E-16
0.0000 0.0000 0.2500 1 1.31580E-15 kpt; spin; max resid(k); each band:
1.32E-15 5.49E-16 2.82E-16 2.79E-16 2.25E-16 2.25E-16 1.85E-16 1.85E-16
0.5000 0.0000 0.2500 1 1.20103E-15 kpt; spin; max resid(k); each band:
4.03E-17 6.85E-16 1.75E-16 2.47E-16 1.20E-15 2.52E-16 3.53E-16 2.88E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.56563613E+01 eigvalue= 1.58518893E-01 local= -7.93913608E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.46038582E+01 Hartree= 7.78648287E+00 xc= -1.75419902E+00
kin1= -9.92346549E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.16992625E+00 enl1= -6.55271426E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.40020837E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 7.49652792E-01 fr.kin= 7.89080113E+00 fr.loc= -3.40436862E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 5.13757433E+00 fr.xc= -4.56334750E-01 Ewald= 7.22246459E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 7.56646668E-01
Resulting in :
2DEtotal= 0.3894352402E+01 Ha. Also 2DEtotal= 0.105970718095E+03 eV
(2DErelax= -1.4002083747E+01 Ha. 2DEnonrelax= 1.7896436149E+01 Ha)
( non-var. 2DEtotal : 3.8943526339E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.4291955955188 -5.155E+00 4.380E-03 8.139E+01
ETOT 2 1.0857110902736 -3.435E-01 3.219E-04 8.746E-01
ETOT 3 1.0821376716934 -3.573E-03 2.967E-06 2.934E-02
ETOT 4 1.0820266524860 -1.110E-04 1.107E-07 6.147E-04
ETOT 5 1.0820249833279 -1.669E-06 1.641E-09 6.952E-06
ETOT 6 1.0820249627542 -2.057E-08 6.666E-11 9.622E-08
ETOT 7 1.0820249623442 -4.100E-10 3.348E-13 5.183E-09
ETOT 8 1.0820249623250 -1.920E-11 1.182E-14 6.937E-11
At SCF step 8 vres2 = 6.94E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.320E-16; max= 11.816E-15
0.0000 0.0000 0.2500 1 1.18158E-14 kpt; spin; max resid(k); each band:
1.12E-15 2.13E-15 1.42E-15 1.17E-15 8.07E-15 1.18E-14 6.61E-15 3.75E-15
0.5000 0.0000 0.2500 1 3.65647E-15 kpt; spin; max resid(k); each band:
8.22E-16 6.65E-16 5.14E-16 3.66E-15 4.97E-16 2.57E-15 8.45E-16 3.62E-15
0.5000 0.5000 0.2500 1 7.54732E-15 kpt; spin; max resid(k); each band:
1.56E-15 9.03E-16 1.51E-15 1.83E-15 7.79E-16 1.01E-15 3.55E-15 7.55E-15
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.97936057E+00 eigvalue= -4.64201057E-01 local= -3.35934985E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.21653130E+00 Hartree= 2.12293891E+00 xc= -4.98369974E-01
kin1= -6.41051996E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.87244322E-01 enl1= -4.42660805E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.50208914E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.10345828E-01 fr.kin= 4.10462947E+00 fr.loc= 3.14312640E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 6.97961298E-01 fr.xc= 0.00000000E+00 Ewald= -7.51257232E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1082024962E+01 Ha. Also 2DEtotal= 0.294433965959E+02 eV
(2DErelax= -5.5020891412E+00 Ha. 2DEnonrelax= 6.5841141035E+00 Ha)
( non-var. 2DEtotal : 1.0820248251E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.4266887903630 -5.157E+00 4.380E-03 8.123E+01
ETOT 2 1.0857391685974 -3.409E-01 3.205E-04 8.882E-01
ETOT 3 1.0821442845884 -3.595E-03 2.930E-06 3.314E-02
ETOT 4 1.0820280733295 -1.162E-04 1.070E-07 1.324E-03
ETOT 5 1.0820252470370 -2.826E-06 1.888E-09 1.351E-04
ETOT 6 1.0820249677393 -2.793E-07 1.091E-10 2.463E-06
ETOT 7 1.0820249623092 -5.430E-09 8.016E-12 1.706E-08
ETOT 8 1.0820249622651 -4.411E-11 2.128E-14 1.152E-09
ETOT 9 1.0820249622621 -2.990E-12 1.293E-15 1.824E-11
At SCF step 9 vres2 = 1.82E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.887E-17; max= 12.930E-16
0.0000 0.0000 0.2500 1 1.29300E-15 kpt; spin; max resid(k); each band:
1.25E-16 7.31E-17 8.07E-17 8.11E-16 1.29E-15 9.49E-16 7.28E-16 8.67E-16
0.5000 0.0000 0.2500 1 7.83253E-16 kpt; spin; max resid(k); each band:
6.53E-17 5.65E-17 9.75E-17 6.04E-17 6.02E-17 1.09E-16 7.03E-16 7.83E-16
0.5000 0.5000 0.2500 1 3.96486E-16 kpt; spin; max resid(k); each band:
4.35E-17 2.67E-16 5.32E-17 2.97E-16 8.17E-17 2.37E-16 3.96E-16 1.35E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.97936034E+00 eigvalue= -4.64201041E-01 local= -3.35934980E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.21653088E+00 Hartree= 2.12293863E+00 xc= -4.98369933E-01
kin1= -6.41051994E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.87244353E-01 enl1= -4.42660861E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.50208914E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.10345828E-01 fr.kin= 4.10462947E+00 fr.loc= 3.14312640E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 6.97961298E-01 fr.xc= 0.00000000E+00 Ewald= -7.51257232E-01
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1082024962E+01 Ha. Also 2DEtotal= 0.294433965942E+02 eV
(2DErelax= -5.5020891412E+00 Ha. 2DEnonrelax= 6.5841141035E+00 Ha)
( non-var. 2DEtotal : 1.0820249672E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 2 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 24, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.2339542875118 -6.113E+00 3.663E-02 2.089E+02
ETOT 2 1.4959608549093 -7.380E-01 3.457E-04 3.295E+00
ETOT 3 1.4858750090372 -1.009E-02 5.573E-05 1.691E-01
ETOT 4 1.4854309028796 -4.441E-04 3.751E-07 5.354E-03
ETOT 5 1.4854168828054 -1.402E-05 3.112E-08 4.214E-05
ETOT 6 1.4854167696542 -1.132E-07 1.852E-09 9.338E-07
ETOT 7 1.4854167648016 -4.853E-09 6.340E-11 3.246E-08
ETOT 8 1.4854167645550 -2.466E-10 5.192E-12 3.397E-10
ETOT 9 1.4854167645453 -9.640E-12 2.429E-13 1.067E-11
At SCF step 9 vres2 = 1.07E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t67o_DS2_1WF13
-open ddk wf file :t67o_DS2_1WF14
-open ddk wf file :t67o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 84.283E-16; max= 24.288E-14
0.0000 0.0000 0.2500 1 2.42877E-13 kpt; spin; max resid(k); each band:
9.17E-17 6.21E-17 2.51E-16 1.29E-16 4.29E-16 9.56E-17 2.09E-14 2.43E-13
0.5000 0.0000 0.2500 1 4.12249E-16 kpt; spin; max resid(k); each band:
7.68E-17 3.21E-16 1.77E-16 2.80E-16 6.96E-17 1.78E-16 1.08E-16 4.12E-16
0.0000 0.5000 0.2500 1 2.45894E-16 kpt; spin; max resid(k); each band:
1.50E-16 9.16E-17 4.26E-17 2.41E-17 6.94E-17 9.45E-17 1.03E-16 2.46E-16
0.5000 0.5000 0.2500 1 7.91168E-16 kpt; spin; max resid(k); each band:
3.26E-16 3.46E-16 2.52E-16 2.71E-16 1.87E-16 1.51E-16 7.05E-17 7.91E-16
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.76903275E+00 eigvalue= -5.73873021E-01 local= -4.58467707E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -9.58504121E+00 Hartree= 4.10988323E+00 xc= -7.81668330E-01
kin1= -6.28165520E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 1.11999559E+00 enl1= -5.30890839E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.86109236E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -1.03813507E-01 fr.kin= 4.26385837E+00 fr.loc= 4.41412951E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 7.39098117E-01 fr.xc= 0.00000000E+00 Ewald= 3.00595319E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.1485416765E+01 Ha. Also 2DEtotal= 0.404202457721E+02 eV
(2DErelax= -6.8610923560E+00 Ha. 2DEnonrelax= 8.3465091206E+00 Ha)
( non-var. 2DEtotal : 1.4854166836E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 -12.581144 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -12.581144 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 1.679040 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 4.421931E+00 -8.066842E-17 0.000000E+00
1 2 -1.823936E-16 4.421931E+00 0.000000E+00
1 3 0.000000E+00 0.000000E+00 1.763045E+00
2 1 4.421931E+00 -5.589906E-17 0.000000E+00
2 2 -1.692402E-16 4.421931E+00 0.000000E+00
2 3 0.000000E+00 0.000000E+00 1.763045E+00
3 1 -4.421931E+00 2.903283E-16 0.000000E+00
3 2 1.063995E-15 -4.421931E+00 0.000000E+00
3 3 0.000000E+00 0.000000E+00 -1.763045E+00
4 1 -4.421931E+00 -1.537609E-16 0.000000E+00
4 2 -7.123615E-16 -4.421931E+00 0.000000E+00
4 3 0.000000E+00 0.000000E+00 -1.763045E+00
Now, the imaginary part of the dynamical matrix is zeroed
Ewald part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 11.7162147229 -0.0000000000
1 1 2 1 -5.8581073614 -0.0000000000
1 1 3 1 0.0000000000 -0.0000000000
1 1 1 2 -0.4833829560 -0.0000000000
1 1 2 2 0.2416914780 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 1 3 4.3171911674 0.0000000000
1 1 2 3 -2.1585955837 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 1 4 -15.5500229342 -0.0000000000
1 1 2 4 7.7750114671 -0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 1 1 -5.8581073614 -0.0000000000
2 1 2 1 11.7162147229 -0.0000000000
2 1 3 1 -0.0000000000 -0.0000000000
2 1 1 2 0.2416914780 0.0000000000
2 1 2 2 -0.4833829560 -0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
2 1 1 3 -2.1585955837 0.0000000000
2 1 2 3 4.3171911674 -0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 7.7750114671 -0.0000000000
2 1 2 4 -15.5500229342 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 -0.0000000000
3 1 2 1 -0.0000000000 -0.0000000000
3 1 3 1 59.8713481657 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -25.6582943216 -0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -70.0853851882 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 35.8723313442 0.0000000000
1 2 1 1 -0.4833829560 0.0000000000
1 2 2 1 0.2416914780 -0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 11.7162147229 -0.0000000000
1 2 2 2 -5.8581073614 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
1 2 1 3 -15.5500229342 -0.0000000000
1 2 2 3 7.7750114671 0.0000000000
1 2 3 3 0.0000000000 -0.0000000000
1 2 1 4 4.3171911674 -0.0000000000
1 2 2 4 -2.1585955837 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
2 2 1 1 0.2416914780 -0.0000000000
2 2 2 1 -0.4833829560 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 -5.8581073614 0.0000000000
2 2 2 2 11.7162147229 0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
2 2 1 3 7.7750114671 0.0000000000
2 2 2 3 -15.5500229342 -0.0000000000
2 2 3 3 -0.0000000000 -0.0000000000
2 2 1 4 -2.1585955837 0.0000000000
2 2 2 4 4.3171911674 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -25.6582943216 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 59.8713481657 0.0000000000
3 2 1 3 0.0000000000 -0.0000000000
3 2 2 3 -0.0000000000 -0.0000000000
3 2 3 3 35.8723313442 -0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -70.0853851882 -0.0000000000
1 3 1 1 4.3171911674 -0.0000000000
1 3 2 1 -2.1585955837 -0.0000000000
1 3 3 1 -0.0000000000 -0.0000000000
1 3 1 2 -15.5500229342 0.0000000000
1 3 2 2 7.7750114671 -0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 12.5755622002 0.0000000000
1 3 2 3 -6.2877811001 -0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 -1.3427304334 0.0000000000
1 3 2 4 0.6713652167 -0.0000000000
1 3 3 4 0.0000000000 -0.0000000000
2 3 1 1 -2.1585955837 -0.0000000000
2 3 2 1 4.3171911674 0.0000000000
2 3 3 1 0.0000000000 -0.0000000000
2 3 1 2 7.7750114671 -0.0000000000
2 3 2 2 -15.5500229342 0.0000000000
2 3 3 2 -0.0000000000 0.0000000000
2 3 1 3 -6.2877811001 -0.0000000000
2 3 2 3 12.5755622002 -0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.6713652167 -0.0000000000
2 3 2 4 -1.3427304334 -0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 -0.0000000000 -0.0000000000
3 3 2 1 0.0000000000 -0.0000000000
3 3 3 1 -70.0853851882 -0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 -0.0000000000 0.0000000000
3 3 3 2 35.8723313442 0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 105.4860936263 -0.0000000000
3 3 1 4 0.0000000000 -0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -71.2730397823 0.0000000000
1 4 1 1 -15.5500229342 0.0000000000
1 4 2 1 7.7750114671 0.0000000000
1 4 3 1 -0.0000000000 -0.0000000000
1 4 1 2 4.3171911674 0.0000000000
1 4 2 2 -2.1585955837 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 -1.3427304334 -0.0000000000
1 4 2 3 0.6713652167 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 12.5755622002 0.0000000000
1 4 2 4 -6.2877811001 -0.0000000000
1 4 3 4 0.0000000000 -0.0000000000
2 4 1 1 7.7750114671 0.0000000000
2 4 2 1 -15.5500229342 -0.0000000000
2 4 3 1 0.0000000000 -0.0000000000
2 4 1 2 -2.1585955837 -0.0000000000
2 4 2 2 4.3171911674 -0.0000000000
2 4 3 2 -0.0000000000 -0.0000000000
2 4 1 3 0.6713652167 0.0000000000
2 4 2 3 -1.3427304334 0.0000000000
2 4 3 3 0.0000000000 -0.0000000000
2 4 1 4 -6.2877811001 -0.0000000000
2 4 2 4 12.5755622002 0.0000000000
2 4 3 4 -0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 -0.0000000000
3 4 2 1 0.0000000000 -0.0000000000
3 4 3 1 35.8723313442 -0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 -0.0000000000
3 4 3 2 -70.0853851882 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 -0.0000000000
3 4 3 3 -71.2730397823 -0.0000000000
3 4 1 4 0.0000000000 -0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 105.4860936263 0.0000000000
Frozen wf local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -6.5679848362 0.0000000000
1 1 2 1 3.2839924181 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.0000000000 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 3.2839924181 0.0000000000
2 1 2 1 -6.5679848362 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -16.8895267961 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -6.5679848362 0.0000000000
1 2 2 2 3.2839924181 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 3.2839924181 0.0000000000
2 2 2 2 -6.5679848362 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -16.8895267961 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
1 3 1 1 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 22.3805397438 0.0000000000
1 3 2 3 -11.1902698719 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -11.1902698719 0.0000000000
2 3 2 3 22.3805397438 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0000000000 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 77.9302358273 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 0.0000000000 0.0000000000
1 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 22.3805397438 0.0000000000
1 4 2 4 -11.1902698719 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -11.1902698719 0.0000000000
2 4 2 4 22.3805397438 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 77.9302358273 0.0000000000
Frozen wf non-local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 32.4398488972 0.0000000000
1 1 2 1 -16.2199244486 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.0000000000 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -16.2199244486 0.0000000000
2 1 2 1 32.4398488972 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 78.4636283423 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 32.4398488972 0.0000000000
1 2 2 2 -16.2199244486 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -16.2199244486 0.0000000000
2 2 2 2 32.4398488972 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 78.4636283423 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
1 3 1 1 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 102.3685122638 0.0000000000
1 3 2 3 -51.1842561319 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -51.1842561319 0.0000000000
2 3 2 3 102.3685122638 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0000000000 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 227.4582410814 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 0.0000000000 0.0000000000
1 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 102.3685122638 0.0000000000
1 4 2 4 -51.1842561319 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -51.1842561319 0.0000000000
2 4 2 4 102.3685122638 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 227.4582410814 0.0000000000
Frozen wf xc core (1) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.0000000000 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
1 3 1 1 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 0.0000000000 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 0.0000000000 0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0000000000 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 0.0000000000 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 0.0000000000 0.0000000000
1 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
Frozen wf xc core (2) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0000000000 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.0000000000 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0000000000 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0000000000 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
1 3 1 1 0.0000000000 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 0.0000000000 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 0.0000000000 0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0000000000 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 0.0000000000 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 0.0000000000 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 0.0000000000 0.0000000000
1 4 1 1 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000000000 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
Ewald part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 3.2979094463 0.0000000000
1 7 2 7 -2.7139969384 0.0000000000
1 7 3 7 -6.3038626386 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 -0.0000000000 0.0000000000
2 7 1 7 -2.7139969384 0.0000000000
2 7 2 7 3.2979094463 0.0000000000
2 7 3 7 -6.3038626386 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 -6.3038626386 0.0000000000
3 7 2 7 -6.3038626386 0.0000000000
3 7 3 7 7.2224645946 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 -0.0000000000 0.0000000000
1 8 1 7 -0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 -0.7512572320 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 -0.7512572320 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 3.0059531923 0.0000000000
Ewald part of the internal strain coupling parameters
(cartesian strain, reduced atomic coordinates)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 7 -7.4525207228 0.0000000000
1 1 2 7 7.4525207228 0.0000000000
1 1 3 7 -0.0000000000 0.0000000000
1 1 1 8 2.7671317950 0.0000000000
1 1 2 8 4.7928128601 0.0000000000
1 1 3 8 4.3027148455 0.0000000000
2 1 1 7 7.4525207228 0.0000000000
2 1 2 7 -7.4525207228 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 2.7671317950 0.0000000000
2 1 2 8 -4.7928128601 0.0000000000
2 1 3 8 4.3027148455 0.0000000000
3 1 1 7 9.1072536051 0.0000000000
3 1 2 7 9.1072536051 0.0000000000
3 1 3 7 -18.1446358488 0.0000000000
3 1 1 8 0.0000000000 0.0000000000
3 1 2 8 -0.0000000000 0.0000000000
3 1 3 8 0.0000000000 0.0000000000
1 2 1 7 7.4525207228 0.0000000000
1 2 2 7 -7.4525207228 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 2.7671317950 0.0000000000
1 2 2 8 4.7928128601 0.0000000000
1 2 3 8 -4.3027148455 0.0000000000
2 2 1 7 -7.4525207228 0.0000000000
2 2 2 7 7.4525207228 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 2.7671317950 0.0000000000
2 2 2 8 -4.7928128601 0.0000000000
2 2 3 8 -4.3027148455 0.0000000000
3 2 1 7 9.1072536051 0.0000000000
3 2 2 7 9.1072536051 0.0000000000
3 2 3 7 -18.1446358488 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 0.0000000000 0.0000000000
3 2 3 8 -0.0000000000 0.0000000000
1 3 1 7 -8.0899484586 0.0000000000
1 3 2 7 8.0899484586 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 -2.7671317950 0.0000000000
1 3 2 8 -4.7928128601 0.0000000000
1 3 3 8 4.6707339203 0.0000000000
2 3 1 7 8.0899484586 0.0000000000
2 3 2 7 -8.0899484586 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 -2.7671317950 0.0000000000
2 3 2 8 4.7928128601 0.0000000000
2 3 3 8 4.6707339203 0.0000000000
3 3 1 7 -9.1072536051 0.0000000000
3 3 2 7 -9.1072536051 0.0000000000
3 3 3 7 18.1446358488 0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 8.0899484586 0.0000000000
1 4 2 7 -8.0899484586 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -2.7671317950 0.0000000000
1 4 2 8 -4.7928128601 0.0000000000
1 4 3 8 -4.6707339203 0.0000000000
2 4 1 7 -8.0899484586 0.0000000000
2 4 2 7 8.0899484586 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 -2.7671317950 0.0000000000
2 4 2 8 4.7928128601 0.0000000000
2 4 3 8 -4.6707339203 0.0000000000
3 4 1 7 -9.1072536051 0.0000000000
3 4 2 7 -9.1072536051 0.0000000000
3 4 3 7 18.1446358488 0.0000000000
3 4 1 8 -0.0000000000 0.0000000000
3 4 2 8 -0.0000000000 0.0000000000
3 4 3 8 0.0000000000 0.0000000000
Frozen wf local part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 -0.4787399241 0.0000000000
1 7 2 7 -1.3615658256 0.0000000000
1 7 3 7 1.2380667558 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 -1.3615658256 0.0000000000
2 7 2 7 -0.4787399241 0.0000000000
2 7 3 7 1.2380667558 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000000000 0.0000000000
3 7 1 7 1.2380667558 0.0000000000
3 7 2 7 1.2380667558 0.0000000000
3 7 3 7 -3.4043686158 0.0000000000
3 7 1 8 -0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 -0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 3.1431263987 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 3.1431263987 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 0.4414129508 0.0000000000
Frozen wf local part of the internal strain coupling parameters
(cartesian strain, reduced atomic coordinates)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 7 4.5059487015 0.0000000000
1 1 2 7 -4.5059487015 0.0000000000
1 1 3 7 -0.0000000000 0.0000000000
1 1 1 8 -1.6318282277 0.0000000000
1 1 2 8 -2.8264093995 0.0000000000
1 1 3 8 -2.6015106957 0.0000000000
2 1 1 7 -4.5059487015 0.0000000000
2 1 2 7 4.5059487015 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 -1.6318282277 0.0000000000
2 1 2 8 2.8264093995 0.0000000000
2 1 3 8 -2.6015106957 0.0000000000
3 1 1 7 -5.0803669337 0.0000000000
3 1 2 7 -5.0803669337 0.0000000000
3 1 3 7 10.2190779639 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 0.0000000000 0.0000000000
3 1 3 8 0.0000000000 0.0000000000
1 2 1 7 -4.5059487015 0.0000000000
1 2 2 7 4.5059487015 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 -1.6318282277 0.0000000000
1 2 2 8 -2.8264093995 0.0000000000
1 2 3 8 2.6015106957 0.0000000000
2 2 1 7 4.5059487015 0.0000000000
2 2 2 7 -4.5059487015 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 -1.6318282277 0.0000000000
2 2 2 8 2.8264093995 0.0000000000
2 2 3 8 2.6015106957 0.0000000000
3 2 1 7 -5.0803669337 0.0000000000
3 2 2 7 -5.0803669337 0.0000000000
3 2 3 7 10.2190779639 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 -0.0000000000 0.0000000000
3 2 3 8 0.0000000000 0.0000000000
1 3 1 7 4.4306921276 0.0000000000
1 3 2 7 -4.4306921276 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 1.4187713508 0.0000000000
1 3 2 8 2.4573840639 0.0000000000
1 3 3 8 -2.5580612926 0.0000000000
2 3 1 7 -4.4306921276 0.0000000000
2 3 2 7 4.4306921276 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 1.4187713508 0.0000000000
2 3 2 8 -2.4573840639 0.0000000000
2 3 3 8 -2.5580612926 0.0000000000
3 3 1 7 4.3186195301 0.0000000000
3 3 2 7 4.3186195301 0.0000000000
3 3 3 7 -8.7050197912 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000000000 0.0000000000
3 3 3 8 -0.0000000000 0.0000000000
1 4 1 7 -4.4306921276 0.0000000000
1 4 2 7 4.4306921276 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 1.4187713508 0.0000000000
1 4 2 8 2.4573840639 0.0000000000
1 4 3 8 2.5580612926 0.0000000000
2 4 1 7 4.4306921276 0.0000000000
2 4 2 7 -4.4306921276 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 1.4187713508 0.0000000000
2 4 2 8 -2.4573840639 0.0000000000
2 4 3 8 2.5580612926 0.0000000000
3 4 1 7 4.3186195301 0.0000000000
3 4 2 7 4.3186195301 0.0000000000
3 4 3 7 -8.7050197912 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 -0.0000000000 0.0000000000
3 4 3 8 -0.0000000000 0.0000000000
Frozen wf nonlocal part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 5.5066172569 0.0000000000
1 7 2 7 4.0284210230 0.0000000000
1 7 3 7 3.9126320973 0.0000000000
1 7 1 8 -0.0000000090 0.0000000000
1 7 2 8 -0.0000000219 0.0000000000
1 7 3 8 -0.0000000000 0.0000000000
2 7 1 7 4.0284210230 0.0000000000
2 7 2 7 5.5066172570 0.0000000000
2 7 3 7 3.9126320973 0.0000000000
2 7 1 8 -0.0000000339 0.0000000000
2 7 2 8 -0.0000000030 0.0000000000
2 7 3 8 -0.0000000000 0.0000000000
3 7 1 7 3.9126320973 0.0000000000
3 7 2 7 3.9126320973 0.0000000000
3 7 3 7 5.1375743266 0.0000000000
3 7 1 8 -0.0000000144 0.0000000000
3 7 2 8 -0.0000000083 0.0000000000
3 7 3 8 -0.0000000000 0.0000000000
1 8 1 7 -0.0000000090 0.0000000000
1 8 2 7 -0.0000000339 0.0000000000
1 8 3 7 -0.0000000144 0.0000000000
1 8 1 8 0.6979612980 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 -0.0000000049 0.0000000000
2 8 1 7 -0.0000000219 0.0000000000
2 8 2 7 -0.0000000030 0.0000000000
2 8 3 7 -0.0000000083 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 0.6979612980 0.0000000000
2 8 3 8 -0.0000000125 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 -0.0000000049 0.0000000000
3 8 2 8 -0.0000000125 0.0000000000
3 8 3 8 0.7390981170 0.0000000000
Frozen wf nonlocal part of the internal strain coupling parameters
(cartesian strain, reduced atomic coordinates)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 7 -0.2465209090 0.0000000000
1 1 2 7 0.2465185105 0.0000000000
1 1 3 7 -0.0000010406 0.0000000000
1 1 1 8 0.0731886339 0.0000000000
1 1 2 8 0.1267662660 0.0000000000
1 1 3 8 0.1423282392 0.0000000000
2 1 1 7 0.2465196939 0.0000000000
2 1 2 7 -0.2465196938 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 0.0731884897 0.0000000000
2 1 2 8 -0.1267661827 0.0000000000
2 1 3 8 0.1423282116 0.0000000000
3 1 1 7 -0.0485027337 0.0000000000
3 1 2 7 -0.0485025680 0.0000000000
3 1 3 7 -0.9224433964 0.0000000000
3 1 1 8 0.0000004347 0.0000000000
3 1 2 8 0.0000002510 0.0000000000
3 1 3 8 0.0000001435 0.0000000000
1 2 1 7 0.2465188936 0.0000000000
1 2 2 7 -0.2465212921 0.0000000000
1 2 3 7 -0.0000010406 0.0000000000
1 2 1 8 0.0731884908 0.0000000000
1 2 2 8 0.1267663510 0.0000000000
1 2 3 8 -0.1423284236 0.0000000000
2 2 1 7 -0.2465201088 0.0000000000
2 2 2 7 0.2465201088 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 0.0731886349 0.0000000000
2 2 2 8 -0.1267664342 0.0000000000
2 2 3 8 -0.1423284512 0.0000000000
3 2 1 7 -0.0485022360 0.0000000000
3 2 2 7 -0.0485024018 0.0000000000
3 2 3 7 -0.9224413472 0.0000000000
3 2 1 8 0.0000004347 0.0000000000
3 2 2 8 0.0000002510 0.0000000000
3 2 3 8 -0.0000001435 0.0000000000
1 3 1 7 -0.5187212225 0.0000000000
1 3 2 7 0.5187196362 0.0000000000
1 3 3 7 0.0000000054 0.0000000000
1 3 1 8 -0.1952721056 0.0000000000
1 3 2 8 -0.3382217234 0.0000000000
1 3 3 8 0.2994833387 0.0000000000
2 3 1 7 0.5187204647 0.0000000000
2 3 2 7 -0.5187204647 0.0000000000
2 3 3 7 -0.0000000001 0.0000000000
2 3 1 8 -0.1952725518 0.0000000000
2 3 2 8 0.3382219810 0.0000000000
2 3 3 8 0.2994833999 0.0000000000
3 3 1 7 -0.2664032983 0.0000000000
3 3 2 7 -0.2664028204 0.0000000000
3 3 3 7 1.5588540021 0.0000000000
3 3 1 8 0.0000015187 0.0000000000
3 3 2 8 0.0000008768 0.0000000000
3 3 3 8 0.0000004139 0.0000000000
1 4 1 7 0.5187191777 0.0000000000
1 4 2 7 -0.5187207641 0.0000000000
1 4 3 7 0.0000000054 0.0000000000
1 4 1 8 -0.1952719686 0.0000000000
1 4 2 8 -0.3382204556 0.0000000000
1 4 3 8 -0.2994831557 0.0000000000
2 4 1 7 -0.5187199355 0.0000000000
2 4 2 7 0.5187199356 0.0000000000
2 4 3 7 0.0000000001 0.0000000000
2 4 1 8 -0.1952715223 0.0000000000
2 4 2 8 0.3382201980 0.0000000000
2 4 3 8 -0.2994830944 0.0000000000
3 4 1 7 -0.2664060033 0.0000000000
3 4 2 7 -0.2664064813 0.0000000000
3 4 3 7 1.5588538642 0.0000000000
3 4 1 8 0.0000015187 0.0000000000
3 4 2 8 0.0000008768 0.0000000000
3 4 3 8 -0.0000004139 0.0000000000
Frozen wf xc part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 -0.4563347504 0.0000000000
1 7 2 7 -0.4563347504 0.0000000000
1 7 3 7 -0.4563347504 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 -0.4563347504 0.0000000000
2 7 2 7 -0.4563347504 0.0000000000
2 7 3 7 -0.4563347504 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 -0.4563347504 0.0000000000
3 7 2 7 -0.4563347504 0.0000000000
3 7 3 7 -0.4563347504 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.0000000000 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.0000000000 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 0.0000000000 0.0000000000
Frozen wf xc part of the internal strain coupling parameters
(cartesian strain, reduced atomic coordinates)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 7 0.0000000000 0.0000000000
1 1 2 7 0.0000000000 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 0.0000000000 0.0000000000
1 1 2 8 0.0000000000 0.0000000000
1 1 3 8 0.0000000000 0.0000000000
2 1 1 7 0.0000000000 0.0000000000
2 1 2 7 0.0000000000 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 0.0000000000 0.0000000000
2 1 2 8 0.0000000000 0.0000000000
2 1 3 8 0.0000000000 0.0000000000
3 1 1 7 0.0000000000 0.0000000000
3 1 2 7 0.0000000000 0.0000000000
3 1 3 7 0.0000000000 0.0000000000
3 1 1 8 0.0000000000 0.0000000000
3 1 2 8 0.0000000000 0.0000000000
3 1 3 8 0.0000000000 0.0000000000
1 2 1 7 0.0000000000 0.0000000000
1 2 2 7 0.0000000000 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 0.0000000000 0.0000000000
1 2 2 8 0.0000000000 0.0000000000
1 2 3 8 0.0000000000 0.0000000000
2 2 1 7 0.0000000000 0.0000000000
2 2 2 7 0.0000000000 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 0.0000000000 0.0000000000
2 2 2 8 0.0000000000 0.0000000000
2 2 3 8 0.0000000000 0.0000000000
3 2 1 7 0.0000000000 0.0000000000
3 2 2 7 0.0000000000 0.0000000000
3 2 3 7 0.0000000000 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 0.0000000000 0.0000000000
3 2 3 8 0.0000000000 0.0000000000
1 3 1 7 0.0000000000 0.0000000000
1 3 2 7 0.0000000000 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.0000000000 0.0000000000
1 3 2 8 0.0000000000 0.0000000000
1 3 3 8 0.0000000000 0.0000000000
2 3 1 7 0.0000000000 0.0000000000
2 3 2 7 0.0000000000 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.0000000000 0.0000000000
2 3 2 8 0.0000000000 0.0000000000
2 3 3 8 0.0000000000 0.0000000000
3 3 1 7 0.0000000000 0.0000000000
3 3 2 7 0.0000000000 0.0000000000
3 3 3 7 0.0000000000 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 0.0000000000 0.0000000000
3 3 3 8 0.0000000000 0.0000000000
1 4 1 7 0.0000000000 0.0000000000
1 4 2 7 0.0000000000 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.0000000000 0.0000000000
1 4 2 8 0.0000000000 0.0000000000
1 4 3 8 0.0000000000 0.0000000000
2 4 1 7 0.0000000000 0.0000000000
2 4 2 7 0.0000000000 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.0000000000 0.0000000000
2 4 2 8 0.0000000000 0.0000000000
2 4 3 8 0.0000000000 0.0000000000
3 4 1 7 0.0000000000 0.0000000000
3 4 2 7 0.0000000000 0.0000000000
3 4 3 7 0.0000000000 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000000000 0.0000000000
3 4 3 8 0.0000000000 0.0000000000
Frozen wf kinetic part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 8.5277167345 0.0000000000
1 7 2 7 0.0000000000 0.0000000000
1 7 3 7 0.0000000000 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 -0.0000000459 0.0000000000
1 7 3 8 -0.0000000000 0.0000000000
2 7 1 7 0.0000000000 0.0000000000
2 7 2 7 8.5277167345 0.0000000000
2 7 3 7 0.0000000000 0.0000000000
2 7 1 8 -0.0000000795 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000000000 0.0000000000
3 7 1 7 0.0000000000 0.0000000000
3 7 2 7 0.0000000000 0.0000000000
3 7 3 7 7.8908011345 0.0000000000
3 7 1 8 -0.0000000795 0.0000000000
3 7 2 8 -0.0000000459 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 -0.0000000795 0.0000000000
1 8 3 7 -0.0000000795 0.0000000000
1 8 1 8 4.1046294672 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 -0.0000000230 0.0000000000
2 8 1 7 -0.0000000459 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000459 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 4.1046294672 0.0000000000
2 8 3 8 -0.0000000398 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 -0.0000000230 0.0000000000
3 8 2 8 -0.0000000398 0.0000000000
3 8 3 8 4.2638583672 0.0000000000
Frozen wf hartree part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 0.1595983448 0.0000000000
1 7 2 7 0.3672253582 0.0000000000
1 7 3 7 -0.0557848381 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 0.3672253582 0.0000000000
2 7 2 7 0.1595983448 0.0000000000
2 7 3 7 -0.0557848381 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 -0.0000000000 0.0000000000
3 7 1 7 -0.0557848381 0.0000000000
3 7 2 7 -0.0557848381 0.0000000000
3 7 3 7 0.7496527919 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 -0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 -0.6103458284 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 -0.6103458284 0.0000000000
2 8 3 8 -0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 -0.1038135067 0.0000000000
Psp core part of the elastic tensor in cartesian coordinates
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 0.7566466680 0.0000000000
1 7 2 7 0.7566466680 0.0000000000
1 7 3 7 0.7566466680 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000000 0.0000000000
2 7 1 7 0.7566466680 0.0000000000
2 7 2 7 0.7566466680 0.0000000000
2 7 3 7 0.7566466680 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 0.7566466680 0.0000000000
3 7 2 7 0.7566466680 0.0000000000
3 7 3 7 0.7566466680 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 0.0000000000 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 0.0000000000 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 0.0000000000 0.0000000000
3 8 2 7 0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 0.0000000000 0.0000000000
Non-stationary local part of the 2-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -5.3695728666 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -4.8793398974 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 1 6 50.3393731695 -0.0000000000
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 -0.0000413389 -0.0000000000
1 1 1 7 4.0689654564 0.0000000000
1 1 2 7 -4.0689654332 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -1.4625499028 0.0000000000
1 1 2 8 -2.5332134554 0.0000000000
1 1 3 8 -2.3492184474 0.0000000000
2 1 1 1 2.6847870602 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 2.4396715261 0.0000000000
2 1 2 3 0.0000000000 0.0000000000
2 1 3 3 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 1 6 -0.0000000124 -0.0000000000
2 1 2 6 0.0000000000 0.0000000000
2 1 3 6 0.0000000004 -0.0000000000
2 1 1 7 -4.0689654564 0.0000000000
2 1 2 7 4.0689654332 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 -1.4625501949 0.0000000000
2 1 2 8 2.5332134554 0.0000000000
2 1 3 8 -2.3492184819 0.0000000000
3 1 1 1 0.0000044169 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -36.0577688200 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 0.0000020374 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 72.1408862821 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 0.0000000000 0.0000000000
3 1 1 6 0.0000257580 -0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 13.9196464748 -0.0000000000
3 1 1 7 -5.3562949103 0.0000000000
3 1 2 7 -5.3562949343 0.0000000000
3 1 3 7 10.2968512263 0.0000000000
3 1 1 8 -0.0000011353 0.0000000000
3 1 2 8 -0.0000020494 0.0000000000
3 1 3 8 -0.0000002475 0.0000000000
1 2 1 1 0.9969253681 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 15.8197589238 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 6 50.3396662638 -0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 -0.0000413398 -0.0000000000
1 2 1 7 -4.0689654564 0.0000000000
1 2 2 7 4.0689654332 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 -1.4625501949 0.0000000000
1 2 2 8 -2.5332085438 0.0000000000
1 2 3 8 2.3492184474 0.0000000000
2 2 1 1 -0.4984630202 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 -7.9098789153 0.0000000000
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 6 -0.0000000140 -0.0000000000
2 2 2 6 0.0000000000 0.0000000000
2 2 3 6 -0.0000000005 -0.0000000000
2 2 1 7 4.0689654564 0.0000000000
2 2 2 7 -4.0689654332 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -1.4625499028 0.0000000000
2 2 2 8 2.5332085438 0.0000000000
2 2 3 8 2.3492184819 0.0000000000
3 2 1 1 -0.0000001188 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 22.5853121209 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 -0.0000029052 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -41.7804630857 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
3 2 1 6 0.0000251492 -0.0000000000
3 2 2 6 0.0000000000 0.0000000000
3 2 3 6 13.9198095105 -0.0000000000
3 2 1 7 -5.3562949103 0.0000000000
3 2 2 7 -5.3562949343 0.0000000000
3 2 3 7 10.2968512263 0.0000000000
3 2 1 8 -0.0000011353 0.0000000000
3 2 2 8 -0.0000032885 0.0000000000
3 2 3 8 -0.0000002475 0.0000000000
1 3 1 1 -3.8572599580 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 -0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -30.5690905010 0.0000000000
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
1 3 1 6 81.1834519638 -0.0000000000
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 0.0000518284 -0.0000000000
1 3 1 7 2.1884665777 0.0000000000
1 3 2 7 -2.1884670037 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 1.0693217703 0.0000000000
1 3 2 8 1.8521257381 0.0000000000
1 3 3 8 -1.2635127324 0.0000000000
2 3 1 1 1.9286316049 0.0000000000
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 15.2845441659 0.0000000000
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0000000000 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
2 3 1 6 -0.0000000903 -0.0000000000
2 3 2 6 0.0000000000 0.0000000000
2 3 3 6 0.0000000026 -0.0000000000
2 3 1 7 -2.1884665777 0.0000000000
2 3 2 7 2.1884670037 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 1.0693212534 0.0000000000
2 3 2 8 -1.8521257381 0.0000000000
2 3 3 8 -1.2635121903 0.0000000000
3 3 1 1 -0.0000005034 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 64.7616701365 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 -0.0000020723 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -176.9795263034 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 0.0000000000 0.0000000000
3 3 1 6 -0.0000249011 -0.0000000000
3 3 2 6 0.0000000000 0.0000000000
3 3 3 6 1.5249693727 -0.0000000000
3 3 1 7 4.6558864454 0.0000000000
3 3 2 7 4.6558866351 0.0000000000
3 3 3 7 -8.6533625877 0.0000000000
3 3 1 8 0.0000058401 0.0000000000
3 3 2 8 0.0000015276 0.0000000000
3 3 3 8 0.0000011090 0.0000000000
1 4 1 1 10.2407835028 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 1.8070709627 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 -0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 6 81.1822641368 -0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 0.0000518310 -0.0000000000
1 4 1 7 -2.1884665777 0.0000000000
1 4 2 7 2.1884670037 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 1.0693212534 0.0000000000
1 4 2 8 1.8521072160 0.0000000000
1 4 3 8 1.2635127324 0.0000000000
2 4 1 1 -5.1203939408 0.0000000000
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 -0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 -0.9035363645 0.0000000000
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 -0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 6 -0.0000000765 -0.0000000000
2 4 2 6 0.0000000000 0.0000000000
2 4 3 6 -0.0000000046 -0.0000000000
2 4 1 7 2.1884665777 0.0000000000
2 4 2 7 -2.1884670037 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 1.0693217703 0.0000000000
2 4 2 8 -1.8521072160 0.0000000000
2 4 3 8 1.2635121903 0.0000000000
3 4 1 1 0.0000140265 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -42.2171903117 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 0.0000042537 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 76.4993027011 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
3 4 1 6 -0.0000239406 -0.0000000000
3 4 2 6 0.0000000000 0.0000000000
3 4 3 6 1.5264145607 -0.0000000000
3 4 1 7 4.6558864454 0.0000000000
3 4 2 7 4.6558866351 0.0000000000
3 4 3 7 -8.6533625877 0.0000000000
3 4 1 8 0.0000058401 0.0000000000
3 4 2 8 0.0000051341 0.0000000000
3 4 3 8 0.0000011090 0.0000000000
1 6 1 1 0.0000000000 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
1 6 1 2 0.0000000000 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 0.0000000000 0.0000000000
1 6 1 3 0.0000000000 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
1 6 3 3 0.0000000000 0.0000000000
1 6 1 4 0.0000000000 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
1 6 3 4 0.0000000000 0.0000000000
1 6 1 6 0.0000000000 0.0000000000
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
1 6 1 7 0.0000000000 0.0000000000
1 6 2 7 0.0000000000 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 0.0000000000 0.0000000000
1 6 2 8 0.0000000000 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 2 1 0.0000000000 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 0.0000000000 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
2 6 2 3 0.0000000000 0.0000000000
2 6 3 3 0.0000000000 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 2 4 0.0000000000 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
2 6 1 6 0.0000000000 0.0000000000
2 6 2 6 0.0000000000 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 0.0000000000 0.0000000000
2 6 3 7 0.0000000000 0.0000000000
2 6 1 8 0.0000000000 0.0000000000
2 6 2 8 0.0000000000 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 0.0000000000 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 0.0000000000 0.0000000000
3 6 1 3 0.0000000000 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 3 3 0.0000000000 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 3 4 0.0000000000 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 0.0000000000 0.0000000000
3 6 1 7 0.0000000000 0.0000000000
3 6 2 7 0.0000000000 0.0000000000
3 6 3 7 0.0000000000 0.0000000000
3 6 1 8 0.0000000000 0.0000000000
3 6 2 8 0.0000000000 0.0000000000
3 6 3 8 0.0000000000 0.0000000000
1 7 1 1 0.0000000000 0.0000000000
1 7 2 1 0.0000000000 0.0000000000
1 7 3 1 0.0000000000 0.0000000000
1 7 1 2 0.0000000000 0.0000000000
1 7 2 2 0.0000000000 0.0000000000
1 7 3 2 0.0000000000 0.0000000000
1 7 1 3 0.0000000000 0.0000000000
1 7 2 3 0.0000000000 0.0000000000
1 7 3 3 0.0000000000 0.0000000000
1 7 1 4 0.0000000000 0.0000000000
1 7 2 4 0.0000000000 0.0000000000
1 7 3 4 0.0000000000 0.0000000000
1 7 1 6 0.0000000000 0.0000000000
1 7 2 6 0.0000000000 0.0000000000
1 7 3 6 0.0000000000 0.0000000000
1 7 1 7 -4.4332068693 0.0000000000
1 7 2 7 2.9542335776 0.0000000000
1 7 3 7 4.0927393904 0.0000000000
1 7 1 8 0.0000000662 0.0000000000
1 7 2 8 0.0000003286 0.0000000000
1 7 3 8 -0.0000000544 0.0000000000
2 7 1 1 0.0000000000 0.0000000000
2 7 2 1 0.0000000000 0.0000000000
2 7 3 1 0.0000000000 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 0.0000000000 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 0.0000000000 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 0.0000000000 0.0000000000
2 7 2 4 0.0000000000 0.0000000000
2 7 3 4 0.0000000000 0.0000000000
2 7 1 6 0.0000000000 0.0000000000
2 7 2 6 0.0000000000 0.0000000000
2 7 3 6 0.0000000000 0.0000000000
2 7 1 7 2.9542335879 0.0000000000
2 7 2 7 -4.4332068626 0.0000000000
2 7 3 7 4.0927393904 0.0000000000
2 7 1 8 -0.0000004671 0.0000000000
2 7 2 8 -0.0000008002 0.0000000000
2 7 3 8 -0.0000000153 0.0000000000
3 7 1 1 0.0000000000 0.0000000000
3 7 2 1 0.0000000000 0.0000000000
3 7 3 1 0.0000000000 0.0000000000
3 7 1 2 0.0000000000 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 0.0000000000 0.0000000000
3 7 1 3 0.0000000000 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0000000000 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 0.0000000000 0.0000000000
3 7 3 4 0.0000000000 0.0000000000
3 7 1 6 0.0000000000 0.0000000000
3 7 2 6 0.0000000000 0.0000000000
3 7 3 6 0.0000000000 0.0000000000
3 7 1 7 4.0600499920 0.0000000000
3 7 2 7 4.0600499876 0.0000000000
3 7 3 7 -5.7639936421 0.0000000000
3 7 1 8 0.0000007649 0.0000000000
3 7 2 8 0.0000007527 0.0000000000
3 7 3 8 0.0000000440 0.0000000000
1 8 1 1 0.0000000000 0.0000000000
1 8 2 1 0.0000000000 0.0000000000
1 8 3 1 0.0000000000 0.0000000000
1 8 1 2 0.0000000000 0.0000000000
1 8 2 2 0.0000000000 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 0.0000000000 0.0000000000
1 8 2 3 0.0000000000 0.0000000000
1 8 3 3 0.0000000000 0.0000000000
1 8 1 4 0.0000000000 0.0000000000
1 8 2 4 0.0000000000 0.0000000000
1 8 3 4 0.0000000000 0.0000000000
1 8 1 6 0.0000000000 0.0000000000
1 8 2 6 0.0000000000 0.0000000000
1 8 3 6 0.0000000000 0.0000000000
1 8 1 7 -0.0000000000 0.0000000000
1 8 2 7 -0.0000000000 0.0000000000
1 8 3 7 -0.0000000000 0.0000000000
1 8 1 8 -2.0754988959 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 1 0.0000000000 0.0000000000
2 8 2 1 0.0000000000 0.0000000000
2 8 3 1 0.0000000000 0.0000000000
2 8 1 2 0.0000000000 0.0000000000
2 8 2 2 0.0000000000 0.0000000000
2 8 3 2 0.0000000000 0.0000000000
2 8 1 3 0.0000000000 0.0000000000
2 8 2 3 0.0000000000 0.0000000000
2 8 3 3 0.0000000000 0.0000000000
2 8 1 4 0.0000000000 0.0000000000
2 8 2 4 0.0000000000 0.0000000000
2 8 3 4 0.0000000000 0.0000000000
2 8 1 6 0.0000000000 0.0000000000
2 8 2 6 0.0000000000 0.0000000000
2 8 3 6 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 -2.0754987350 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000000 0.0000000000
3 8 3 1 0.0000000000 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0000000000 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 0.0000000000 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0000000000 0.0000000000
3 8 1 6 0.0000000000 0.0000000000
3 8 2 6 0.0000000000 0.0000000000
3 8 3 6 0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 -3.6937202939 0.0000000000
Non-stationary non-local part of the 2nd-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -27.2963108263 0.0147906940
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.1648740589 0.3245619769
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 0.0000000000 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 1 6 -61.1675409793 -5.9169689206
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 0.0000291075 0.0000081584
1 1 1 7 -1.4134638337 0.0000000000
1 1 2 7 1.4134637587 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 0.5291761773 0.0000000000
1 1 2 8 0.9165596949 0.0000000000
1 1 3 8 0.8160639033 0.0000000000
2 1 1 1 13.6481511702 -0.0073960573
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 -0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 -0.0824383536 -0.1622818515
2 1 2 3 0.0000000000 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 1 6 0.0000000097 -0.0000000024
2 1 2 6 0.0000000000 0.0000000000
2 1 3 6 -0.0000000001 0.0000000012
2 1 1 7 1.4134638337 0.0000000000
2 1 2 7 -1.4134637587 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 0.5291761180 0.0000000000
2 1 2 8 -0.9165596949 0.0000000000
2 1 3 8 0.8160638013 0.0000000000
3 1 1 1 -0.0000015786 0.0000002677
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -70.6331847833 0.2802776863
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
3 1 1 3 -0.0000002704 0.0000026389
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -8.3622224939 -0.7586745179
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 0.0000000000 0.0000000000
3 1 1 6 -0.0000242293 -0.0000286176
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 -19.0541903666 1.0816232781
3 1 1 7 1.8073831681 0.0000000000
3 1 2 7 1.8073831573 0.0000000000
3 1 3 7 -2.5350108516 0.0000000000
3 1 1 8 0.0000021118 0.0000000000
3 1 2 8 0.0000037653 0.0000000000
3 1 3 8 0.0000000555 0.0000000000
1 2 1 1 -0.2863589987 -0.0773097821
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.0000000000 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -5.0220101206 -0.3745752457
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 6 -61.1678213523 -5.9172841228
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 0.0000291083 0.0000081587
1 2 1 7 1.4134638337 0.0000000000
1 2 2 7 -1.4134637587 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 0.5291761180 0.0000000000
1 2 2 8 0.9165601647 0.0000000000
1 2 3 8 -0.8160639033 0.0000000000
2 2 1 1 0.1431798352 0.0386538033
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 2.5110051578 0.1872859524
2 2 2 3 0.0000000000 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 6 0.0000000112 0.0000000034
2 2 2 6 0.0000000000 0.0000000000
2 2 3 6 0.0000000001 -0.0000000011
2 2 1 7 -1.4134638337 0.0000000000
2 2 2 7 1.4134637587 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 0.5291761773 0.0000000000
2 2 2 8 -0.9165601647 0.0000000000
2 2 3 8 -0.8160638013 0.0000000000
3 2 1 1 -0.0000010225 -0.0000006881
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.6142109834 -1.2164231450
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0000000000 0.0000000000
3 2 1 3 0.0000001329 0.0000032269
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -0.0800268084 0.6298481088
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 0.0000000000 0.0000000000
3 2 1 6 -0.0000243082 -0.0000286143
3 2 2 6 0.0000000000 0.0000000000
3 2 3 6 -19.0544362294 1.0815344578
3 2 1 7 1.8073831681 0.0000000000
3 2 2 7 1.8073831573 0.0000000000
3 2 3 7 -2.5350108516 0.0000000000
3 2 1 8 0.0000021118 0.0000000000
3 2 2 8 0.0000041258 0.0000000000
3 2 3 8 0.0000000555 0.0000000000
1 3 1 1 -0.8572065687 -0.0611221821
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 0.0000000000 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -101.8346148792 0.0207866165
1 3 2 3 0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000000000 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
1 3 1 6 -160.1457673959 7.3731536446
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 -0.0000468880 0.0000198286
1 3 1 7 1.4081837726 0.0000000000
1 3 2 7 -1.4081836071 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.1991906960 0.0000000000
1 3 2 8 0.3449919552 0.0000000000
1 3 3 8 -0.8130149103 0.0000000000
2 3 1 1 0.4286019042 0.0305634662
2 3 2 1 0.0000000000 0.0000000000
2 3 3 1 -0.0000000000 -0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 0.0000000000 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 50.9172992696 -0.0103895169
2 3 2 3 0.0000000000 0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0000000000 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
2 3 1 6 0.0000000518 0.0000000063
2 3 2 6 0.0000000000 0.0000000000
2 3 3 6 -0.0000000021 -0.0000000037
2 3 1 7 -1.4081837726 0.0000000000
2 3 2 7 1.4081836071 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.1991894988 0.0000000000
2 3 2 8 -0.3449919552 0.0000000000
2 3 3 8 -0.8130152310 0.0000000000
3 3 1 1 -0.0000019553 0.0000025280
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -0.9830078902 1.9705903745
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0000000000 0.0000000000
3 3 1 3 0.0000003826 0.0000010020
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -219.4891273548 -1.1105303748
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 0.0000000000 0.0000000000
3 3 1 6 0.0000472008 -0.0000415347
3 3 2 6 0.0000000000 0.0000000000
3 3 3 6 -41.3798101452 -0.1750738617
3 3 1 7 -0.0303210575 0.0000000000
3 3 2 7 -0.0303211543 0.0000000000
3 3 3 7 -1.2589465623 0.0000000000
3 3 1 8 -0.0000042224 0.0000000000
3 3 2 8 -0.0000019069 0.0000000000
3 3 3 8 -0.0000004673 0.0000000000
1 4 1 1 0.5569774542 0.1093978411
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 -0.2383304928 -0.1343783291
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 6 -160.1442481402 7.3737824267
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 -0.0000468907 0.0000198299
1 4 1 7 -1.4081837726 0.0000000000
1 4 2 7 1.4081836071 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.1991894988 0.0000000000
1 4 2 8 0.3450253614 0.0000000000
1 4 3 8 0.8130149103 0.0000000000
2 4 1 1 -0.2784871878 -0.0546982852
2 4 2 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.1191661189 0.0671896590
2 4 2 3 0.0000000000 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 2 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 6 0.0000000376 -0.0000000081
2 4 2 6 0.0000000000 0.0000000000
2 4 3 6 0.0000000053 0.0000000032
2 4 1 7 1.4081837726 0.0000000000
2 4 2 7 -1.4081836071 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 0.1991906960 0.0000000000
2 4 2 8 -0.3450253614 0.0000000000
2 4 3 8 0.8130152310 0.0000000000
3 4 1 1 -0.0000066584 -0.0000101723
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 0.3569795352 -3.8735448906
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0000000000 0.0000000000
3 4 1 3 -0.0000054547 -0.0000075518
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 -7.3288260878 4.1244377502
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 0.0000000000 0.0000000000
3 4 1 6 0.0000472036 -0.0000414625
3 4 2 6 0.0000000000 0.0000000000
3 4 3 6 -41.3836494560 -0.1747764705
3 4 1 7 -0.0303210575 0.0000000000
3 4 2 7 -0.0303211543 0.0000000000
3 4 3 7 -1.2589465623 0.0000000000
3 4 1 8 -0.0000042224 0.0000000000
3 4 2 8 -0.0000026743 0.0000000000
3 4 3 8 -0.0000004673 0.0000000000
1 6 1 1 -10.8281665956 0.0758830662
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
1 6 1 2 0.0000000000 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 0.0000000000 0.0000000000
1 6 1 3 -78.9623131350 -0.0458427253
1 6 2 3 0.0000000000 0.0000000000
1 6 3 3 0.0000000000 0.0000000000
1 6 1 4 0.0000000000 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
1 6 3 4 0.0000000000 0.0000000000
1 6 1 6 -1615.1537317907 -2.9922829265
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 -0.0000050693 0.0002638188
1 6 1 7 0.0000000000 0.0000000000
1 6 2 7 0.0000000000 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 7.2112551831 0.0000000000
1 6 2 8 4.1634193299 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 1 -0.0000040847 0.0000033509
2 6 2 1 0.0000000000 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 0.0000000000 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
2 6 1 3 0.0000229024 -0.0000174673
2 6 2 3 0.0000000000 0.0000000000
2 6 3 3 0.0000000000 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 2 4 0.0000000000 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
2 6 1 6 -807.5768658951 -1.4961414760
2 6 2 6 0.0000000000 0.0000000000
2 6 3 6 -0.0000025347 0.0001319095
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 0.0000000000 0.0000000000
2 6 3 7 0.0000000000 0.0000000000
2 6 1 8 7.2112551831 0.0000000000
2 6 2 8 -4.1634193299 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 1 -0.0000122335 -0.0000108866
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 -5.1345746743 2.6870533870
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 0.0000000000 0.0000000000
3 6 1 3 0.0000049410 0.0000055070
3 6 2 3 0.0000000000 0.0000000000
3 6 3 3 -39.8549152197 -2.8868764888
3 6 1 4 0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 3 4 0.0000000000 0.0000000000
3 6 1 6 -0.0000050842 -0.0002468352
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 -95.7931600246 0.0597775570
3 6 1 7 2.0087832038 0.0000000000
3 6 2 7 2.0087832663 0.0000000000
3 6 3 7 -3.3594282646 0.0000000000
3 6 1 8 0.0000097490 0.0000000000
3 6 2 8 0.0000134769 0.0000000000
3 6 3 8 0.0000005005 0.0000000000
1 7 1 1 0.0000000000 0.0000000000
1 7 2 1 0.0000000000 0.0000000000
1 7 3 1 0.0000000000 0.0000000000
1 7 1 2 0.0000000000 0.0000000000
1 7 2 2 0.0000000000 0.0000000000
1 7 3 2 0.0000000000 0.0000000000
1 7 1 3 0.0000000000 0.0000000000
1 7 2 3 0.0000000000 0.0000000000
1 7 3 3 0.0000000000 0.0000000000
1 7 1 4 0.0000000000 0.0000000000
1 7 2 4 0.0000000000 0.0000000000
1 7 3 4 0.0000000000 0.0000000000
1 7 1 6 0.0000000000 0.0000000000
1 7 2 6 0.0000000000 0.0000000000
1 7 3 6 0.0000000000 0.0000000000
1 7 1 7 -9.2536731098 0.0000000000
1 7 2 7 -2.9189290961 0.0000000000
1 7 3 7 -2.8364589440 0.0000000000
1 7 1 8 0.0000007836 0.0000000000
1 7 2 8 0.0000001159 0.0000000000
1 7 3 8 -0.0000000498 0.0000000000
2 7 1 1 0.0000000000 0.0000000000
2 7 2 1 0.0000000000 0.0000000000
2 7 3 1 0.0000000000 0.0000000000
2 7 1 2 0.0000000000 0.0000000000
2 7 2 2 0.0000000000 0.0000000000
2 7 3 2 0.0000000000 0.0000000000
2 7 1 3 0.0000000000 0.0000000000
2 7 2 3 0.0000000000 0.0000000000
2 7 3 3 0.0000000000 0.0000000000
2 7 1 4 0.0000000000 0.0000000000
2 7 2 4 0.0000000000 0.0000000000
2 7 3 4 0.0000000000 0.0000000000
2 7 1 6 0.0000000000 0.0000000000
2 7 2 6 0.0000000000 0.0000000000
2 7 3 6 0.0000000000 0.0000000000
2 7 1 7 -2.9189291053 0.0000000000
2 7 2 7 -9.2536731242 0.0000000000
2 7 3 7 -2.8364589440 0.0000000000
2 7 1 8 0.0000005688 0.0000000000
2 7 2 8 0.0000014885 0.0000000000
2 7 3 8 0.0000000355 0.0000000000
3 7 1 1 0.0000000000 0.0000000000
3 7 2 1 0.0000000000 0.0000000000
3 7 3 1 0.0000000000 0.0000000000
3 7 1 2 0.0000000000 0.0000000000
3 7 2 2 0.0000000000 0.0000000000
3 7 3 2 0.0000000000 0.0000000000
3 7 1 3 0.0000000000 0.0000000000
3 7 2 3 0.0000000000 0.0000000000
3 7 3 3 0.0000000000 0.0000000000
3 7 1 4 0.0000000000 0.0000000000
3 7 2 4 0.0000000000 0.0000000000
3 7 3 4 0.0000000000 0.0000000000
3 7 1 6 0.0000000000 0.0000000000
3 7 2 6 0.0000000000 0.0000000000
3 7 3 6 0.0000000000 0.0000000000
3 7 1 7 -2.8037697561 0.0000000000
3 7 2 7 -2.8037697277 0.0000000000
3 7 3 7 -8.2380898734 0.0000000000
3 7 1 8 -0.0000010846 0.0000000000
3 7 2 8 -0.0000009987 0.0000000000
3 7 3 8 0.0000000793 0.0000000000
1 8 1 1 0.0000000000 0.0000000000
1 8 2 1 0.0000000000 0.0000000000
1 8 3 1 0.0000000000 0.0000000000
1 8 1 2 0.0000000000 0.0000000000
1 8 2 2 0.0000000000 0.0000000000
1 8 3 2 0.0000000000 0.0000000000
1 8 1 3 0.0000000000 0.0000000000
1 8 2 3 0.0000000000 0.0000000000
1 8 3 3 0.0000000000 0.0000000000
1 8 1 4 0.0000000000 0.0000000000
1 8 2 4 0.0000000000 0.0000000000
1 8 3 4 0.0000000000 0.0000000000
1 8 1 6 0.0000000000 0.0000000000
1 8 2 6 0.0000000000 0.0000000000
1 8 3 6 0.0000000000 0.0000000000
1 8 1 7 0.0000000000 0.0000000000
1 8 2 7 0.0000000000 0.0000000000
1 8 3 7 0.0000000000 0.0000000000
1 8 1 8 -3.4265903824 0.0000000000
1 8 2 8 0.0000000000 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 1 0.0000000000 0.0000000000
2 8 2 1 0.0000000000 0.0000000000
2 8 3 1 0.0000000000 0.0000000000
2 8 1 2 0.0000000000 0.0000000000
2 8 2 2 0.0000000000 0.0000000000
2 8 3 2 0.0000000000 0.0000000000
2 8 1 3 0.0000000000 0.0000000000
2 8 2 3 0.0000000000 0.0000000000
2 8 3 3 0.0000000000 0.0000000000
2 8 1 4 0.0000000000 0.0000000000
2 8 2 4 0.0000000000 0.0000000000
2 8 3 4 0.0000000000 0.0000000000
2 8 1 6 0.0000000000 0.0000000000
2 8 2 6 0.0000000000 0.0000000000
2 8 3 6 0.0000000000 0.0000000000
2 8 1 7 0.0000000000 0.0000000000
2 8 2 7 0.0000000000 0.0000000000
2 8 3 7 -0.0000000000 0.0000000000
2 8 1 8 0.0000000000 0.0000000000
2 8 2 8 -3.4265904012 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 1 0.0000000000 0.0000000000
3 8 2 1 0.0000000000 0.0000000000
3 8 3 1 0.0000000000 0.0000000000
3 8 1 2 0.0000000000 0.0000000000
3 8 2 2 0.0000000000 0.0000000000
3 8 3 2 0.0000000000 0.0000000000
3 8 1 3 0.0000000000 0.0000000000
3 8 2 3 0.0000000000 0.0000000000
3 8 3 3 0.0000000000 0.0000000000
3 8 1 4 0.0000000000 0.0000000000
3 8 2 4 0.0000000000 0.0000000000
3 8 3 4 0.0000000000 0.0000000000
3 8 1 6 0.0000000000 0.0000000000
3 8 2 6 0.0000000000 0.0000000000
3 8 3 6 0.0000000000 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 0.0000000000 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 -0.0000000000 0.0000000000
3 8 3 8 -3.1673721430 0.0000000000
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
cartesian coordinates for strain terms (1/ucvol factor
for elastic tensor components not included)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 4.9221926804 0.0000000000
1 1 2 1 -2.4610963402 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.2271834134 -0.0000000000
1 1 2 2 -0.1135917067 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 1 3 -0.3972743901 0.0000000000
1 1 2 3 0.1986371951 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 1 4 -4.7522690679 -0.0000000000
1 1 2 4 2.3761345339 -0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
1 1 1 6 -10.8281614491 0.0000000000
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 0.0000000000 0.0000000000
1 1 1 7 -0.5375913077 0.0000000000
1 1 2 7 0.5375888574 0.0000000000
1 1 3 7 -0.0000010406 0.0000000000
1 1 1 8 0.2751184757 0.0000000000
1 1 2 8 0.4765159661 0.0000000000
1 1 3 8 0.3103778448 0.0000000000
2 1 1 1 -2.4610963402 0.0000000000
2 1 2 1 4.9221926804 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 -0.1135917067 0.0000000000
2 1 2 2 0.2271834134 -0.0000000000
2 1 3 2 -0.0000000000 -0.0000000000
2 1 1 3 0.1986371951 0.0000000000
2 1 2 3 -0.3972743901 -0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 2.3761345339 -0.0000000000
2 1 2 4 -4.7522690679 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 1 6 0.0000000000 0.0000000000
2 1 2 6 -10.8281614491 0.0000000000
2 1 3 6 0.0000000000 0.0000000000
2 1 1 7 0.5375900926 0.0000000000
2 1 2 7 -0.5375900407 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 0.2751179801 0.0000000000
2 1 2 8 -0.4765158828 0.0000000000
2 1 3 8 0.3103776808 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 14.7544961086 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 -0.0000000000
3 1 3 2 -2.4587712173 -0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -6.3067214000 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -5.9880189911 0.0000000000
3 1 1 6 0.0000000000 0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 -5.1345853054 0.0000000000
3 1 1 7 0.4294721956 0.0000000000
3 1 2 7 0.4294723265 0.0000000000
3 1 3 7 -1.0861609067 0.0000000000
3 1 1 8 0.0000014111 0.0000000000
3 1 2 8 0.0000019669 0.0000000000
3 1 3 8 -0.0000000485 0.0000000000
1 2 1 1 0.2271834134 0.0000000000
1 2 2 1 -0.1135917067 -0.0000000000
1 2 3 1 -0.0000000000 -0.0000000000
1 2 1 2 4.9221926804 0.0000000000
1 2 2 2 -2.4610963402 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
1 2 1 3 -4.7522690679 -0.0000000000
1 2 2 3 2.3761345339 0.0000000000
1 2 3 3 0.0000000000 -0.0000000000
1 2 1 4 -0.3972743901 -0.0000000000
1 2 2 4 0.1986371951 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
1 2 1 6 -10.8281614491 0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 0.0000000000 0.0000000000
1 2 1 7 0.5375892923 0.0000000000
1 2 2 7 -0.5375916390 0.0000000000
1 2 3 7 -0.0000010406 0.0000000000
1 2 1 8 0.2751179812 0.0000000000
1 2 2 8 0.4765214324 0.0000000000
1 2 3 8 -0.3103780292 0.0000000000
2 2 1 1 -0.1135917067 -0.0000000000
2 2 2 1 0.2271834134 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 -2.4610963402 0.0000000000
2 2 2 2 4.9221926804 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 2.3761345339 0.0000000000
2 2 2 3 -4.7522690679 -0.0000000000
2 2 3 3 -0.0000000000 -0.0000000000
2 2 1 4 0.1986371951 0.0000000000
2 2 2 4 -0.3972743901 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
2 2 1 6 0.0000000000 0.0000000000
2 2 2 6 -10.8281614491 0.0000000000
2 2 3 6 0.0000000000 0.0000000000
2 2 1 7 -0.5375905075 0.0000000000
2 2 2 7 0.5375904556 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 0.2751184767 0.0000000000
2 2 2 8 -0.4765215156 0.0000000000
2 2 3 8 -0.3103779203 0.0000000000
3 2 1 1 -0.0000000000 -0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -2.4587712173 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 14.7544961086 0.0000000000
3 2 1 3 0.0000000000 -0.0000000000
3 2 2 3 -0.0000000000 -0.0000000000
3 2 3 3 -5.9880189911 -0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -6.3067214000 -0.0000000000
3 2 1 6 0.0000000000 0.0000000000
3 2 2 6 0.0000000000 0.0000000000
3 2 3 6 -5.1345853054 0.0000000000
3 2 1 7 0.4294726933 0.0000000000
3 2 2 7 0.4294724927 0.0000000000
3 2 3 7 -1.0861588575 0.0000000000
3 2 1 8 0.0000014111 0.0000000000
3 2 2 8 0.0000010883 0.0000000000
3 2 3 8 -0.0000003355 0.0000000000
1 3 1 1 -0.3972753078 -0.0000000000
1 3 2 1 0.1986376539 -0.0000000000
1 3 3 1 -0.0000000000 -0.0000000000
1 3 1 2 -4.7522670422 0.0000000000
1 3 2 2 2.3761335211 -0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 4.9209026578 0.0000000000
1 3 2 3 -2.4604513289 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 0.2260100330 0.0000000000
1 3 2 4 -0.1130050165 -0.0000000000
1 3 3 4 0.0000000000 -0.0000000000
1 3 1 6 -78.9621497178 0.0000000000
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 0.0000000000 0.0000000000
1 3 1 7 -0.5813272033 0.0000000000
1 3 2 7 0.5813253564 0.0000000000
1 3 3 7 0.0000000054 0.0000000000
1 3 1 8 -0.2751200834 0.0000000000
1 3 2 8 -0.4765328262 0.0000000000
1 3 3 8 0.3356283238 0.0000000000
2 3 1 1 0.1986376539 -0.0000000000
2 3 2 1 -0.3972753078 0.0000000000
2 3 3 1 0.0000000000 -0.0000000000
2 3 1 2 2.3761335211 -0.0000000000
2 3 2 2 -4.7522670422 0.0000000000
2 3 3 2 -0.0000000000 0.0000000000
2 3 1 3 -2.4604513289 0.0000000000
2 3 2 3 4.9209026578 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 -0.1130050165 -0.0000000000
2 3 2 4 0.2260100330 -0.0000000000
2 3 3 4 0.0000000000 0.0000000000
2 3 1 6 0.0000000000 0.0000000000
2 3 2 6 -78.9621497178 0.0000000000
2 3 3 6 0.0000000000 0.0000000000
2 3 1 7 0.5813264454 0.0000000000
2 3 2 7 -0.5813261849 0.0000000000
2 3 3 7 -0.0000000001 0.0000000000
2 3 1 8 -0.2751222437 0.0000000000
2 3 2 8 0.4765330838 0.0000000000
2 3 3 8 0.3356286064 0.0000000000
3 3 1 1 -0.0000000000 -0.0000000000
3 3 2 1 0.0000000000 -0.0000000000
3 3 3 1 -6.3067229419 -0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 -0.0000000000 0.0000000000
3 3 3 2 -5.9880189911 0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 14.4059168768 0.0000000000
3 3 1 4 0.0000000000 -0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -2.1025631689 0.0000000000
3 3 1 6 0.0000000000 0.0000000000
3 3 2 6 0.0000000000 0.0000000000
3 3 3 6 -39.8560378339 0.0000000000
3 3 1 7 -0.4294719854 0.0000000000
3 3 2 7 -0.4294714146 0.0000000000
3 3 3 7 1.0861609097 0.0000000000
3 3 1 8 0.0000031364 0.0000000000
3 3 2 8 0.0000004976 0.0000000000
3 3 3 8 0.0000010555 0.0000000000
1 4 1 1 -4.7522670422 0.0000000000
1 4 2 1 2.3761335211 0.0000000000
1 4 3 1 -0.0000000000 -0.0000000000
1 4 1 2 -0.3972753078 0.0000000000
1 4 2 2 0.1986376539 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 0.2260100330 -0.0000000000
1 4 2 3 -0.1130050165 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 4.9209026578 0.0000000000
1 4 2 4 -2.4604513289 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
1 4 1 6 -78.9621497178 0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 0.0000000000 0.0000000000
1 4 1 7 0.5813251584 0.0000000000
1 4 2 7 -0.5813264843 0.0000000000
1 4 3 7 0.0000000054 0.0000000000
1 4 1 8 -0.2751216604 0.0000000000
1 4 2 8 -0.4765166744 0.0000000000
1 4 3 8 -0.3356281407 0.0000000000
2 4 1 1 2.3761335211 0.0000000000
2 4 2 1 -4.7522670422 -0.0000000000
2 4 3 1 0.0000000000 -0.0000000000
2 4 1 2 0.1986376539 -0.0000000000
2 4 2 2 -0.3972753078 -0.0000000000
2 4 3 2 -0.0000000000 -0.0000000000
2 4 1 3 -0.1130050165 0.0000000000
2 4 2 3 0.2260100330 0.0000000000
2 4 3 3 0.0000000000 -0.0000000000
2 4 1 4 -2.4604513289 0.0000000000
2 4 2 4 4.9209026578 0.0000000000
2 4 3 4 -0.0000000000 0.0000000000
2 4 1 6 -0.0000000000 0.0000000000
2 4 2 6 -78.9621497178 0.0000000000
2 4 3 6 0.0000000000 0.0000000000
2 4 1 7 -0.5813259162 0.0000000000
2 4 2 7 0.5813256558 0.0000000000
2 4 3 7 0.0000000001 0.0000000000
2 4 1 8 -0.2751195002 0.0000000000
2 4 2 8 0.4765164168 0.0000000000
2 4 3 8 -0.3356283009 0.0000000000
3 4 1 1 -0.0000000000 -0.0000000000
3 4 2 1 0.0000000000 -0.0000000000
3 4 3 1 -5.9880189911 -0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 -0.0000000000
3 4 3 2 -6.3067229419 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 -0.0000000000
3 4 3 3 -2.1025631689 -0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 14.4059168768 0.0000000000
3 4 1 6 0.0000000000 0.0000000000
3 4 2 6 0.0000000000 0.0000000000
3 4 3 6 -39.8560378339 0.0000000000
3 4 1 7 -0.4294746904 0.0000000000
3 4 2 7 -0.4294750755 0.0000000000
3 4 3 7 1.0861607718 0.0000000000
3 4 1 8 0.0000031364 0.0000000000
3 4 2 8 0.0000033366 0.0000000000
3 4 3 8 0.0000002277 0.0000000000
1 6 1 1 -10.8281608420 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
1 6 1 2 -10.8281608420 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 0.0000000000 0.0000000000
1 6 1 3 -78.9621485692 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
1 6 3 3 0.0000000000 0.0000000000
1 6 1 4 -78.9621485692 0.0000000000
1 6 2 4 -0.0000000000 0.0000000000
1 6 3 4 0.0000000000 0.0000000000
1 6 1 6 -1615.1537317908 0.0000000000
1 6 2 6 -807.5768658954 0.0000000000
1 6 3 6 0.0000000000 0.0000000000
1 6 1 7 0.0000000000 0.0000000000
1 6 2 7 0.0000000000 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 7.2112551831 0.0000000000
1 6 2 8 4.1634193299 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 1 0.0000000000 0.0000000000
2 6 2 1 -10.8281608420 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 -10.8281608420 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
2 6 2 3 -78.9621485692 0.0000000000
2 6 3 3 0.0000000000 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
2 6 2 4 -78.9621485692 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
2 6 1 6 -807.5768658954 0.0000000000
2 6 2 6 -1615.1537317908 0.0000000000
2 6 3 6 0.0000000000 0.0000000000
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 0.0000000000 0.0000000000
2 6 3 7 0.0000000000 0.0000000000
2 6 1 8 7.2112551831 0.0000000000
2 6 2 8 -4.1634193299 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 -5.1346006966 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 -5.1346006966 0.0000000000
3 6 1 3 0.0000000000 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 3 3 -39.8560750575 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 3 4 -39.8560750575 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 -95.7931600246 0.0000000000
3 6 1 7 2.0087832038 0.0000000000
3 6 2 7 2.0087832663 0.0000000000
3 6 3 7 -3.3594282646 0.0000000000
3 6 1 8 0.0000097490 0.0000000000
3 6 2 8 0.0000134769 0.0000000000
3 6 3 8 0.0000005005 0.0000000000
1 7 1 7 3.6265337969 0.0000000000
1 7 2 7 0.6557000163 0.0000000000
1 7 3 7 0.3476437405 0.0000000000
1 7 1 8 0.0000008408 0.0000000000
1 7 2 8 0.0000003766 0.0000000000
1 7 3 8 -0.0000001042 0.0000000000
2 7 1 7 0.6557000174 0.0000000000
2 7 2 7 3.6265337893 0.0000000000
2 7 3 7 0.3476437405 0.0000000000
2 7 1 8 -0.0000000118 0.0000000000
2 7 2 8 0.0000006853 0.0000000000
2 7 3 8 0.0000000202 0.0000000000
3 7 1 7 0.3476435300 0.0000000000
3 7 2 7 0.3476435540 0.0000000000
3 7 3 7 3.8943526339 0.0000000000
3 7 1 8 -0.0000004136 0.0000000000
3 7 2 8 -0.0000003003 0.0000000000
3 7 3 8 0.0000001232 0.0000000000
1 8 1 7 -0.0000000090 0.0000000000
1 8 2 7 -0.0000001135 0.0000000000
1 8 3 7 -0.0000000939 0.0000000000
1 8 1 8 1.0820248251 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 -0.0000000279 0.0000000000
2 8 1 7 -0.0000000678 0.0000000000
2 8 2 7 -0.0000000030 0.0000000000
2 8 3 7 -0.0000000542 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 1.0820249672 0.0000000000
2 8 3 8 -0.0000000522 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 -0.0000000279 0.0000000000
3 8 2 8 -0.0000000522 0.0000000000
3 8 3 8 1.4854166836 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 0.0862939618 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0039827556 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 1 3 -0.0069646228 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 1 4 -0.0833120946 0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 -0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 2 1 0.0862939618 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0039827556 0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 3 -0.0069646228 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -0.0833120946 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.0969922003 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.0161643978 0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -0.0414615043 0.0000000000
3 1 1 4 -0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -0.0393662982 0.0000000000
1 2 1 1 0.0039827556 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.0862939618 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
1 2 1 3 -0.0833120946 0.0000000000
1 2 2 3 0.0000000000 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 -0.0069646228 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0039827556 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 0.0862939618 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 0.0000000000 0.0000000000
2 2 2 3 -0.0833120946 0.0000000000
2 2 3 3 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 2 4 -0.0069646228 0.0000000000
2 2 3 4 -0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 0.0000000000
3 2 3 1 -0.0161643978 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 0.0969922003 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 -0.0000000000 0.0000000000
3 2 3 3 -0.0393662982 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -0.0414615043 0.0000000000
1 3 1 1 -0.0069646389 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 -0.0000000000 0.0000000000
1 3 1 2 -0.0833120591 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 0.0863145130 0.0000000000
1 3 2 3 -0.0000000000 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 0.0039621850 0.0000000000
1 3 2 4 0.0000000000 0.0000000000
1 3 3 4 -0.0000000000 0.0000000000
2 3 1 1 0.0000000000 0.0000000000
2 3 2 1 -0.0069646389 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 -0.0833120591 0.0000000000
2 3 3 2 -0.0000000000 0.0000000000
2 3 1 3 -0.0000000000 0.0000000000
2 3 2 3 0.0863145130 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0039621850 0.0000000000
2 3 3 4 0.0000000000 0.0000000000
3 3 1 1 -0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -0.0414615145 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 -0.0000000000 0.0000000000
3 3 3 2 -0.0393662982 0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 0.0946504356 0.0000000000
3 3 1 4 -0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -0.0138226229 0.0000000000
1 4 1 1 -0.0833120591 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 -0.0000000000 0.0000000000
1 4 1 2 -0.0069646389 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0039621850 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 -0.0000000000 0.0000000000
1 4 1 4 0.0863145130 0.0000000000
1 4 2 4 -0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 2 1 -0.0833120591 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 2 2 -0.0069646389 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0039621850 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -0.0000000000 0.0000000000
2 4 2 4 0.0863145130 0.0000000000
2 4 3 4 -0.0000000000 0.0000000000
3 4 1 1 -0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -0.0393662982 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -0.0414615145 0.0000000000
3 4 1 3 -0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 -0.0138226229 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 0.0946504356 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 6 37.1006755242 -0.0000000000
1 6 2 6 -0.0000000000 -0.0000000000
1 6 3 6 -0.0000000000 -0.0000000000
2 6 1 6 -0.0000000000 -0.0000000000
2 6 2 6 37.1006755242 -0.0000000000
2 6 3 6 -0.0000000000 -0.0000000000
3 6 1 6 -0.0000000000 -0.0000000000
3 6 2 6 -0.0000000000 -0.0000000000
3 6 3 6 8.6127281719 -0.0000000000
Effective charges, in cartesian coordinates,
(from electric field response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 6 4.4219305128 0.0000000000
2 1 1 6 -0.0000000000 0.0000000000
3 1 1 6 0.0000000000 0.0000000000
1 2 1 6 4.4219305128 0.0000000000
2 2 1 6 -0.0000000000 0.0000000000
3 2 1 6 0.0000000000 0.0000000000
1 3 1 6 -4.4219305128 0.0000000000
2 3 1 6 0.0000000000 0.0000000000
3 3 1 6 0.0000000000 0.0000000000
1 4 1 6 -4.4219305128 0.0000000000
2 4 1 6 -0.0000000000 0.0000000000
3 4 1 6 0.0000000000 0.0000000000
1 1 2 6 -0.0000000000 0.0000000000
2 1 2 6 4.4219305128 0.0000000000
3 1 2 6 0.0000000000 0.0000000000
1 2 2 6 -0.0000000000 0.0000000000
2 2 2 6 4.4219305128 0.0000000000
3 2 2 6 0.0000000000 0.0000000000
1 3 2 6 0.0000000000 0.0000000000
2 3 2 6 -4.4219305128 0.0000000000
3 3 2 6 0.0000000000 0.0000000000
1 4 2 6 -0.0000000000 0.0000000000
2 4 2 6 -4.4219305128 0.0000000000
3 4 2 6 0.0000000000 0.0000000000
1 1 3 6 0.0000000000 0.0000000000
2 1 3 6 0.0000000000 0.0000000000
3 1 3 6 1.7630454006 0.0000000000
1 2 3 6 0.0000000000 0.0000000000
2 2 3 6 0.0000000000 0.0000000000
3 2 3 6 1.7630454006 0.0000000000
1 3 3 6 0.0000000000 0.0000000000
2 3 3 6 0.0000000000 0.0000000000
3 3 3 6 -1.7630454006 0.0000000000
1 4 3 6 0.0000000000 0.0000000000
2 4 3 6 0.0000000000 0.0000000000
3 4 3 6 -1.7630454006 0.0000000000
Effective charges, in cartesian coordinates,
(from phonon response)
if specified in the inputs, charge neutrality has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 1 4.4219304697 0.0000000000
2 6 1 1 -0.0000000000 0.0000000000
3 6 1 1 0.0000000000 0.0000000000
1 6 2 1 -0.0000000000 0.0000000000
2 6 2 1 4.4219304697 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
1 6 3 1 0.0000000000 0.0000000000
2 6 3 1 0.0000000000 0.0000000000
3 6 3 1 1.7630471380 0.0000000000
1 6 1 2 4.4219304697 0.0000000000
2 6 1 2 -0.0000000000 0.0000000000
3 6 1 2 0.0000000000 0.0000000000
1 6 2 2 -0.0000000000 0.0000000000
2 6 2 2 4.4219304697 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
1 6 3 2 0.0000000000 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
3 6 3 2 1.7630471380 0.0000000000
1 6 1 3 -4.4219304697 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
3 6 1 3 0.0000000000 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
2 6 2 3 -4.4219304697 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
1 6 3 3 0.0000000000 0.0000000000
2 6 3 3 0.0000000000 0.0000000000
3 6 3 3 -1.7630471380 0.0000000000
1 6 1 4 -4.4219304697 0.0000000000
2 6 1 4 0.0000000000 0.0000000000
3 6 1 4 0.0000000000 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
2 6 2 4 -4.4219304697 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
1 6 3 4 0.0000000000 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
3 6 3 4 -1.7630471380 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 7 1 7 0.0059523551 0.0000000000
1 7 2 7 0.0010762231 0.0000000000
1 7 3 7 0.0005705997 0.0000000000
1 7 1 8 0.0000000014 0.0000000000
1 7 2 8 0.0000000006 0.0000000000
1 7 3 8 -0.0000000002 0.0000000000
2 7 1 7 0.0010762231 0.0000000000
2 7 2 7 0.0059523551 0.0000000000
2 7 3 7 0.0005705997 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000011 0.0000000000
2 7 3 8 0.0000000000 0.0000000000
3 7 1 7 0.0005705993 0.0000000000
3 7 2 7 0.0005705994 0.0000000000
3 7 3 7 0.0063919354 0.0000000000
3 7 1 8 -0.0000000007 0.0000000000
3 7 2 8 -0.0000000005 0.0000000000
3 7 3 8 0.0000000002 0.0000000000
1 8 1 7 -0.0000000000 0.0000000000
1 8 2 7 -0.0000000002 0.0000000000
1 8 3 7 -0.0000000002 0.0000000000
1 8 1 8 0.0017759647 0.0000000000
1 8 2 8 -0.0000000000 0.0000000000
1 8 3 8 -0.0000000000 0.0000000000
2 8 1 7 -0.0000000001 0.0000000000
2 8 2 7 -0.0000000000 0.0000000000
2 8 3 7 -0.0000000001 0.0000000000
2 8 1 8 -0.0000000000 0.0000000000
2 8 2 8 0.0017759649 0.0000000000
2 8 3 8 -0.0000000001 0.0000000000
3 8 1 7 -0.0000000000 0.0000000000
3 8 2 7 -0.0000000000 0.0000000000
3 8 3 7 -0.0000000000 0.0000000000
3 8 1 8 -0.0000000000 0.0000000000
3 8 2 8 -0.0000000001 0.0000000000
3 8 3 8 0.0024380657 0.0000000000
Internal strain coupling parameters, in cartesian coordinates,
zero average net force deriv. has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 7 0.0821909896 0.0000000000
1 1 2 7 -0.0821909507 0.0000000000
1 1 3 7 0.0000000400 0.0000000000
1 1 1 8 -0.0000000379 0.0000000000
1 1 2 8 -0.0728539428 0.0000000000
1 1 3 8 -0.0000000138 0.0000000000
2 1 1 7 0.0000000303 0.0000000000
2 1 2 7 0.0000000235 0.0000000000
2 1 3 7 0.0000000692 0.0000000000
2 1 1 8 -0.0728542620 0.0000000000
2 1 2 8 -0.0000000110 0.0000000000
2 1 3 8 -0.0821909686 0.0000000000
3 1 1 7 -0.0348222002 0.0000000000
3 1 2 7 -0.0348222085 0.0000000000
3 1 3 7 0.0880673774 0.0000000000
3 1 1 8 0.0000000699 0.0000000000
3 1 2 8 -0.0000000198 0.0000000000
3 1 3 8 0.0000000222 0.0000000000
1 2 1 7 -0.0821910268 0.0000000000
1 2 2 7 0.0821910500 0.0000000000
1 2 3 7 0.0000000400 0.0000000000
1 2 1 8 0.0000000379 0.0000000000
1 2 2 8 -0.0728547912 0.0000000000
1 2 3 8 0.0000000070 0.0000000000
2 2 1 7 0.0000000303 0.0000000000
2 2 2 7 0.0000000235 0.0000000000
2 2 3 7 0.0000000693 0.0000000000
2 2 1 8 -0.0728542623 0.0000000000
2 2 2 8 0.0000000110 0.0000000000
2 2 3 8 0.0821910290 0.0000000000
3 2 1 7 -0.0348222406 0.0000000000
3 2 2 7 -0.0348222220 0.0000000000
3 2 3 7 0.0880672113 0.0000000000
3 2 1 8 0.0000000699 0.0000000000
3 2 2 8 0.0000000514 0.0000000000
3 2 3 8 0.0000000454 0.0000000000
1 3 1 7 0.0888777103 0.0000000000
1 3 2 7 -0.0888777015 0.0000000000
1 3 3 7 -0.0000000400 0.0000000000
1 3 1 8 -0.0000001651 0.0000000000
1 3 2 8 0.0728556214 0.0000000000
1 3 3 8 0.0000000203 0.0000000000
2 3 1 7 -0.0000000303 0.0000000000
2 3 2 7 -0.0000000235 0.0000000000
2 3 3 7 -0.0000000692 0.0000000000
2 3 1 8 0.0728543394 0.0000000000
2 3 2 8 -0.0000000341 0.0000000000
2 3 3 8 -0.0888775937 0.0000000000
3 3 1 7 0.0348221108 0.0000000000
3 3 2 7 0.0348220668 0.0000000000
3 3 3 7 -0.0880672999 0.0000000000
3 3 1 8 -0.0000000699 0.0000000000
3 3 2 8 0.0000000993 0.0000000000
3 3 3 8 -0.0000000674 0.0000000000
1 4 1 7 -0.0888776730 0.0000000000
1 4 2 7 0.0888776022 0.0000000000
1 4 3 7 -0.0000000400 0.0000000000
1 4 1 8 0.0000001651 0.0000000000
1 4 2 8 0.0728531126 0.0000000000
1 4 3 8 -0.0000000135 0.0000000000
2 4 1 7 -0.0000000303 0.0000000000
2 4 2 7 -0.0000000235 0.0000000000
2 4 3 7 -0.0000000693 0.0000000000
2 4 1 8 0.0728541849 0.0000000000
2 4 2 8 0.0000000341 0.0000000000
2 4 3 8 0.0888775333 0.0000000000
3 4 1 7 0.0348223301 0.0000000000
3 4 2 7 0.0348223637 0.0000000000
3 4 3 7 -0.0880672888 0.0000000000
3 4 1 8 -0.0000000699 0.0000000000
3 4 2 8 -0.0000001309 0.0000000000
3 4 3 8 -0.0000000002 0.0000000000
Rigid-atom proper piezoelectric tensor, in cartesian coordinates,
(from strain response)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 7 0.0000000000 0.0000000000
1 6 2 7 0.0000000000 0.0000000000
1 6 3 7 0.0000000000 0.0000000000
1 6 1 8 0.0000000000 0.0000000000
1 6 2 8 0.0142273659 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 7 0.0000000000 0.0000000000
2 6 2 7 0.0000000000 0.0000000000
2 6 3 7 0.0000000000 0.0000000000
2 6 1 8 0.0142273686 0.0000000000
2 6 2 8 0.0000000000 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 7 0.0064718672 0.0000000000
3 6 2 7 0.0064718674 0.0000000000
3 6 3 7 -0.0108233550 0.0000000000
3 6 1 8 0.0000000314 0.0000000000
3 6 2 8 0.0000000434 0.0000000000
3 6 3 8 0.0000000016 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.130504E-04 2.130504E-04
8.897649E-04 9.449228E-04 1.097826E-03 1.097826E-03 1.108051E-03
1.171028E-03 1.171028E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.675915E+01 4.675915E+01
- 1.952808E+02 2.073866E+02 2.409449E+02 2.409449E+02 2.431892E+02
- 2.570110E+02 2.570110E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.130504E-04 2.130504E-04
8.897649E-04 9.449228E-04 1.097826E-03 1.097826E-03 1.108051E-03
1.171028E-03 1.304436E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.675915E+01 4.675915E+01
- 1.952808E+02 2.073866E+02 2.409449E+02 2.409449E+02 2.431892E+02
- 2.570110E+02 2.862906E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 1.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.130504E-04 2.130504E-04
8.897649E-04 9.449228E-04 1.097826E-03 1.097826E-03 1.108051E-03
1.171028E-03 1.304436E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.675915E+01 4.675915E+01
- 1.952808E+02 2.073866E+02 2.409449E+02 2.409449E+02 2.431892E+02
- 2.570110E+02 2.862906E+02
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.130504E-04 2.130504E-04
8.897649E-04 9.449228E-04 1.097826E-03 1.097826E-03 1.171028E-03
1.171028E-03 1.205786E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.675915E+01 4.675915E+01
- 1.952808E+02 2.073866E+02 2.409449E+02 2.409449E+02 2.570110E+02
- 2.570110E+02 2.646395E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5526000000E+00 7.5526000000E+00 1.2333300000E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
diemac 1.00000000E+01
ecut 5.00000000E+00 Hartree
etotal1 -1.6987118252E+01
etotal2 -3.9252717756E+00
etotal3 1.4854167645E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 1.3325311754E-03
-0.0000000000E+00 -0.0000000000E+00 1.3325311754E-03
-0.0000000000E+00 -0.0000000000E+00 -1.3325311754E-03
-0.0000000000E+00 -0.0000000000E+00 -1.3325311754E-03
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
- fftalg 512
getddk1 0
getddk2 0
getddk3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
iscf1 7
iscf2 -3
iscf3 7
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
kptopt1 1
kptopt2 2
kptopt3 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.51052000E+01
P mkmem1 2
P mkmem2 4
P mkmem3 4
P mkqmem1 2
P mkqmem2 4
P mkqmem3 4
P mk1mem1 2
P mk1mem2 4
P mk1mem3 4
natom 4
nband1 8
nband2 8
nband3 8
ndtset 3
ngfft 16 16 27
nkpt1 2
nkpt2 4
nkpt3 4
nqpt1 0
nqpt2 1
nqpt3 1
nstep 24
nsym 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 1
prtpot1 0
prtpot2 1
prtpot3 1
prtvol 10
rfelfd1 0
rfelfd2 2
rfelfd3 3
rfphon1 0
rfphon2 0
rfphon3 1
rfstrs1 0
rfstrs2 0
rfstrs3 3
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
strten1 4.6219168100E-04 4.6219168100E-04 7.1875306578E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
-0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 0.00000000E+00
typat 1 1 2 2
wtk1 0.25000 0.75000
wtk2 0.25000 0.25000 0.25000 0.25000
wtk3 0.25000 0.25000 0.25000 0.25000
xangst -1.1537374562E+00 1.9983318928E+00 5.7358888199E-03
1.1537374562E+00 1.9983318928E+00 3.2689865222E+00
-1.1537374562E+00 1.9983318928E+00 2.4417742410E+00
1.1537374562E+00 1.9983318928E+00 5.7050248744E+00
xcart -2.1802478215E+00 3.7763000000E+00 1.0839258998E-02
2.1802478215E+00 3.7763000000E+00 6.1774892590E+00
-2.1802478215E+00 3.7763000000E+00 4.6142845939E+00
2.1802478215E+00 3.7763000000E+00 1.0780934594E+01
xred 3.3333333333E-01 6.6666666667E-01 8.7886121300E-04
6.6666666667E-01 3.3333333333E-01 5.0087886121E-01
3.3333333333E-01 6.6666666667E-01 3.7413219446E-01
6.6666666667E-01 3.3333333333E-01 8.7413219446E-01
znucl 31.00000 33.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Metric tensor formulation of strain in density-functional perturbation theory,
- D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).
- Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [5] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 5.0 wall= 6.2
================================================================================
Calculation completed.
.Delivered 16 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.0 wall= 6.2
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