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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 19h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/paral_t95_MPI1/t95.abi
- output file -> t95_MPI1.abo
- root for input files -> t95_MPI1i
- root for output files -> t95_MPI1o
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 = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 432 nfft = 9720 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 9720
================================================================================
P This job should need less than 5.908 Mbytes of memory.
P Max. in main chain + fourwf.f
P 9 blocks of mpw integer numbers, for 0.015 Mbytes.
P 97 blocks of mpw real(dp) numbers, for 0.320 Mbytes.
P 2 blocks of nfft integer numbers, for 0.074 Mbytes.
P 43 blocks of nfft real(dp) numbers, for 3.189 Mbytes.
P Additional integer numbers, for 0.087 Mbytes.
P Additional real(dp) numbers, for 1.252 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.908 Mbytes.
P Main chain + nonlop.f + opernl.f 5.797 Mbytes.
P XC chain 5.032 Mbytes.
P mkrho chain 5.158 Mbytes.
P fourdp chain 5.066 Mbytes.
- parallel k-point chain 4.884 Mbytes.
P newvtr chain 5.032 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.134 Mbytes ; DEN or POT disk file : 0.076 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 = 8 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 4
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 2 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 432
nfft = 9720 nkpt = 8
================================================================================
P This job should need less than 5.935 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 54 blocks of mpw integer numbers, for 0.089 Mbytes.
P 632 blocks of mpw real(dp) numbers, for 2.083 Mbytes.
P 20 blocks of nfft real(dp) numbers, for 1.483 Mbytes.
P Additional integer numbers, for 0.002 Mbytes.
P Additional real(dp) numbers, for 1.306 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.523 Mbytes.
P Main chain + nonlop.f + opernl.f 5.935 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.529 Mbytes ; DEN or POT disk file : 0.076 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 = 8 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 4
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 2 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 432
nfft = 9720 nkpt = 8
================================================================================
P This job should need less than 17.202 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 54 blocks of mpw integer numbers, for 0.089 Mbytes.
P 632 blocks of mpw real(dp) numbers, for 2.083 Mbytes.
P 21 blocks of nfft real(dp) numbers, for 1.557 Mbytes.
P Additional integer numbers, for 0.002 Mbytes.
P Additional real(dp) numbers, for 12.499 Mbytes.
P With residue estimated to be 0.972 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.597 Mbytes.
P Main chain + nonlop.f + opernl.f 17.202 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.529 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.5389648144E+00 7.5389648144E+00 1.2277795374E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getddk1 0
getddk2 0
getddk3 2
getwfk1 0
getwfk2 1
getwfk3 1
iscf1 17
iscf2 -3
iscf3 7
ixc 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
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
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 3
kptopt3 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.50779296E+01
P mkmem1 2
P mkmem2 8
P mkmem3 8
P mkqmem1 2
P mkqmem2 8
P mkqmem3 8
P mk1mem1 2
P mk1mem2 8
P mk1mem3 8
natom 4
nband1 10
nband2 10
nband3 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 18 18 30
ngfftdg 18 18 30
nkpt1 2
nkpt2 8
nkpt3 8
nline1 5
nline2 10
nline3 4
nqpt1 0
nqpt2 1
nqpt3 1
nstep 200
nsym 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
pawecutdg 6.00000000E+00 Hartree
prtden 0
prteig 0
prtpot1 0
prtpot2 1
prtpot3 1
prtvol 10
prtwf1 1
prtwf2 1
prtwf3 0
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 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 1.00000000E-20
tolwfr2 1.00000000E-20
tolwfr3 0.00000000E+00
tsmear 5.00000000E-03 Hartree
typat 1 1 2 2
usexcnhat 1
useylm 1
wtk1 0.25000 0.75000
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xcart -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/al_ps.abinit.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/al_ps.abinit.paw
- Paw atomic data for element Al - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 13.00000 3.00000 20091223 znucl, zion, pspdat
7 7 1 0 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.01466516
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 473 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 468 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 521 , AA= 0.12205E-02 BB= 0.15866E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 569 , AA= 0.12205E-02 BB= 0.15866E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
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/as_ps.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/as_ps.paw
- Paw atomic data for element As - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 33.00000 5.00000 20090611 znucl, zion, pspdat
7 7 1 0 495 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.20863348
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 495 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 501 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 546 , AA= 0.51795E-03 BB= 0.17092E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 578 , AA= 0.51795E-03 BB= 0.17092E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
8.46993321E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 10 bands with npw= 404 for ikpt= 1 by node 0
P newkpt: treating 10 bands with npw= 432 for ikpt= 2 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 425.000 424.823
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 200, nline: 5, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -17.105867733342 -1.711E+01 2.111E-02 5.079E-01
Fermi (or HOMO) energy (hartree) = 0.09012 Average Vxc (hartree)= -0.33220
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.34330 -0.31405 -0.10505 0.01983 0.03447 0.03651 0.06044 0.06215
0.15714 0.21459
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.30552 -0.29227 -0.12783 -0.10893 -0.03395 -0.00587 0.01616 0.03266
0.16207 0.18450
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 2 -17.148790211165 -4.292E-02 7.197E-05 7.019E-02
Fermi (or HOMO) energy (hartree) = 0.11869 Average Vxc (hartree)= -0.32884
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.34222 -0.30394 -0.09833 0.03250 0.05196 0.05196 0.07814 0.07814
0.15776 0.20197
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.29098 -0.27418 -0.12391 -0.10205 -0.02137 0.00640 0.02744 0.04116
0.15318 0.16077
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 3 -17.145167533710 3.623E-03 3.392E-05 3.381E-03
Fermi (or HOMO) energy (hartree) = 0.12515 Average Vxc (hartree)= -0.32612
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33366 -0.29429 -0.09282 0.04022 0.06105 0.06105 0.08798 0.08798
0.16242 0.20795
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.28090 -0.26344 -0.11831 -0.09583 -0.01508 0.01407 0.03458 0.04981
0.15567 0.16394
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 4 -17.145155374858 1.216E-05 8.617E-07 3.317E-04
Fermi (or HOMO) energy (hartree) = 0.12626 Average Vxc (hartree)= -0.32525
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33262 -0.29326 -0.09168 0.04131 0.06211 0.06211 0.08897 0.08897
0.16366 0.20907
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27986 -0.26243 -0.11713 -0.09469 -0.01404 0.01504 0.03560 0.05080
0.15661 0.16491
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 5 -17.145173303644 -1.793E-05 1.702E-07 3.110E-05
Fermi (or HOMO) energy (hartree) = 0.12670 Average Vxc (hartree)= -0.32484
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33214 -0.29278 -0.09118 0.04186 0.06257 0.06257 0.08943 0.08943
0.16408 0.20950
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27934 -0.26190 -0.11674 -0.09430 -0.01356 0.01543 0.03611 0.05120
0.15697 0.16531
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 6 -17.145176526870 -3.223E-06 8.820E-09 1.549E-06
Fermi (or HOMO) energy (hartree) = 0.12688 Average Vxc (hartree)= -0.32468
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33198 -0.29262 -0.09100 0.04205 0.06272 0.06272 0.08958 0.08958
0.16427 0.20969
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27917 -0.26173 -0.11659 -0.09415 -0.01339 0.01556 0.03629 0.05134
0.15713 0.16548
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 7 -17.145176621142 -9.427E-08 1.796E-09 4.193E-08
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06278 0.06278 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03633 0.05139
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 8 -17.145176621459 -3.167E-10 1.530E-10 9.057E-09
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 9 -17.145176621677 -2.181E-10 2.689E-11 5.165E-10
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03634 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 10 -17.145176621667 1.012E-11 1.361E-12 1.115E-10
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01561 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 11 -17.145176621665 2.309E-12 3.174E-13 1.592E-11
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 12 -17.145176621665 3.695E-13 2.335E-14 2.837E-12
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 13 -17.145176621665 -9.948E-14 3.902E-15 2.362E-13
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 14 -17.145176621665 -8.882E-14 2.920E-16 9.561E-15
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 15 -17.145176621664 2.025E-13 1.862E-17 2.966E-16
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 16 -17.145176621664 5.329E-14 2.167E-18 1.312E-16
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 17 -17.145176621665 -1.705E-13 3.040E-19 1.340E-17
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 18 -17.145176621664 1.137E-13 3.928E-20 3.490E-19
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
ETOT 19 -17.145176621665 -1.066E-14 8.107E-21 3.576E-20
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
At SCF step 19 max residual= 8.11E-21 < tolwfr= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78229667E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.78229667E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.10625560E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5289350, 3.7694824, 0.0000000, ]
- [ -6.5289350, 3.7694824, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2777954, ]
lattice_lengths: [ 7.53896, 7.53896, 12.27780, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.0433042E+02
convergence: {deltae: -1.066E-14, res2: 3.576E-20, residm: 8.107E-21, diffor: null, }
etotal : -1.71451766E+01
entropy : 0.00000000E+00
fermie : 1.26936751E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.78229667E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.78229667E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.10625560E-05, ]
pressure_GPa: 2.6027E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7609E-01, As]
- [ 6.6667E-01, 3.3333E-01, 8.7609E-01, As]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.43490824E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.43490824E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.43490824E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.43490824E-03, ]
force_length_stats: {min: 1.43490824E-03, max: 1.43490824E-03, mean: 1.43490824E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.01467 0.97505624
2 2.01467 0.97505624
3 2.20863 3.10177090
4 2.20863 3.10177090
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.896893423704693
Compensation charge over fft grid = -1.897042209390482
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.35166 0.00177 0.00000 0.00003 0.00000 0.00000 -0.00022 0.00000
0.00177 12.93027 0.00000 -0.00017 0.00000 0.00000 -0.00205 0.00000
0.00000 0.00000 0.07793 0.00000 0.00000 -0.01034 0.00000 0.00000
0.00003 -0.00017 0.00000 0.07790 0.00000 0.00000 -0.01035 0.00000
0.00000 0.00000 0.00000 0.00000 0.07793 0.00000 0.00000 -0.01034
0.00000 0.00000 -0.01034 0.00000 0.00000 0.09845 0.00000 0.00000
-0.00022 -0.00205 0.00000 -0.01035 0.00000 0.00000 0.09798 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01034 0.00000 0.00000 0.09845
Atom # 4
0.25755 -0.05339 0.00000 0.00014 0.00000 0.00000 0.00029 0.00000
-0.05339 1.29327 0.00000 0.00004 0.00000 0.00000 0.00030 0.00000
0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655 0.00000 0.00000
0.00014 0.00004 0.00000 -0.03875 0.00000 0.00000 -0.00669 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03866 0.00000 0.00000 -0.00655
0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15613 0.00000 0.00000
0.00029 0.00030 0.00000 -0.00669 0.00000 0.00000 -0.15631 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00655 0.00000 0.00000 -0.15613
Augmentation waves occupancies Rhoij:
Atom # 1
1.17130 0.00431 0.00000 0.08467 0.00000 0.00000 -0.00118 0.00000
0.00431 0.00002 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.91407 0.00000 0.00000 -0.01320 0.00000 0.00000
0.08467 -0.00010 0.00000 0.76077 0.00000 0.00000 -0.01219 0.00000
0.00000 0.00000 0.00000 0.00000 0.91407 0.00000 0.00000 -0.01320
0.00000 0.00000 -0.01320 0.00000 0.00000 0.00022 0.00000 0.00000
-0.00118 0.00000 0.00000 -0.01219 0.00000 0.00000 0.00022 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01320 0.00000 0.00000 0.00022
Atom # 4
1.70341 0.02094 0.00000 -0.02222 0.00000 0.00000 -0.00070 0.00000
0.02094 0.00044 0.00000 0.00102 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 1.25280 0.00000 0.00000 0.03106 0.00000 0.00000
-0.02222 0.00102 0.00000 1.04842 0.00000 0.00000 0.02973 0.00000
0.00000 0.00000 0.00000 0.00000 1.25280 0.00000 0.00000 0.03106
0.00000 0.00000 0.03106 0.00000 0.00000 0.00091 0.00000 0.00000
-0.00070 0.00002 0.00000 0.02973 0.00000 0.00000 0.00092 0.00000
0.00000 0.00000 0.00000 0.00000 0.03106 0.00000 0.00000 0.00091
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.203E-22; max= 81.073E-22
0.0000 0.0000 0.2500 1 6.95779E-21 kpt; spin; max resid(k); each band:
4.23E-21 4.75E-21 2.20E-21 4.08E-21 2.20E-21 2.19E-21 4.21E-21 4.21E-21
6.96E-21 2.61E-21
0.5000 0.0000 0.2500 1 8.10735E-21 kpt; spin; max resid(k); each band:
3.13E-21 3.44E-21 2.82E-21 1.72E-21 2.59E-21 8.11E-21 3.74E-21 2.22E-21
7.15E-21 5.82E-21
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.376085883730
0.666666666667 0.333333333333 0.876085883730
rms dE/dt= 1.0190E-02; max dE/dt= 1.6549E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.016548616539
2 0.000000000000 0.000000000000 0.016548616539
3 0.000000000000 0.000000000000 -0.018686403007
4 0.000000000000 0.000000000000 -0.018686403007
cartesian coordinates (angstrom) at end:
1 -1.15165454116847 1.99472417807121 0.00000000000000
2 1.15165454116847 1.99472417807121 3.24856474182627
3 -1.15165454116847 1.99472417807121 2.44347868356770
4 1.15165454116847 1.99472417807121 5.69204342539397
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00143490824179
2 -0.00000000000000 -0.00000000000000 -0.00143490824179
3 -0.00000000000000 -0.00000000000000 0.00143490824179
4 -0.00000000000000 -0.00000000000000 0.00143490824179
frms,max,avg= 8.2844466E-04 1.4349082E-03 0.000E+00 0.000E+00 8.706E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.07378594228415
2 -0.00000000000000 -0.00000000000000 -0.07378594228415
3 -0.00000000000000 -0.00000000000000 0.07378594228415
4 -0.00000000000000 -0.00000000000000 0.07378594228415
frms,max,avg= 4.2600334E-02 7.3785942E-02 0.000E+00 0.000E+00 4.477E-03 e/A
length scales= 7.538964814400 7.538964814400 12.277795374000 bohr
= 3.989448356142 3.989448356142 6.497129483653 angstroms
Fermi (or HOMO) energy (hartree) = 0.12694 Average Vxc (hartree)= -0.32465
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.33193 -0.29257 -0.09096 0.04210 0.06277 0.06277 0.08963 0.08963
0.16432 0.20975
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.75000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-0.27911 -0.26167 -0.11654 -0.09410 -0.01335 0.01560 0.03633 0.05138
0.15717 0.16552
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0061E-01 at reduced coord. 0.8889 0.4444 0.9000
)Next maximum= 1.0061E-01 at reduced coord. 0.5556 0.4444 0.9000
) Minimum= -1.9100E-03 at reduced coord. 0.3333 0.6667 0.0000
)Next minimum= -1.9100E-03 at reduced coord. 0.6667 0.3333 0.5000
Integrated= 1.6000E+01
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.12308761110320E+00
hartree : 1.69259406503698E+00
xc : -5.37557540723880E+00
Ewald energy : -1.68697612425042E+01
psp_core : 1.40154010783535E+00
local_psp : -5.07916905638277E+00
spherical_terms : -3.78926994625695E-02
internal : -1.71451766216128E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy : -1.71451766216128E+01
total_energy_eV : -4.66543982398203E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.17645583682307E+00
Ewald energy : -1.68697612425042E+01
psp_core : 1.40154010783535E+00
xc_dc : -6.59220707890799E-01
spherical_terms : 1.58721057718173E-01
internal : -1.71451766216645E+01
'-kT*entropy' : -7.55261880796144E-18
total_energy_dc : -1.71451766216645E+01
total_energy_dc_eV : -4.66543982399611E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 -0.000000000000 -0.115553653437
2 -0.000000000000 0.000000000000 -0.115553653437
3 0.000000000000 -0.000000000000 0.115553653437
4 0.000000000000 0.000000000000 0.115553653437
nonlocal contribution to red. grads
1 0.000000000000 -0.000000000000 0.385666245144
2 -0.000000000000 0.000000000000 0.385666245144
3 -0.000000000000 0.000000000000 -0.103295658600
4 0.000000000000 -0.000000000000 -0.103295658600
local psp contribution to red. grads
1 -0.000000000000 0.000000000000 -0.242923989531
2 0.000000000000 -0.000000000000 -0.242923989531
3 -0.000000000000 0.000000000000 -0.034882809707
4 -0.000000000000 -0.000000000000 -0.034882809707
core charge xc contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.010639985567
2 -0.000000000000 0.000000000000 -0.010639985567
3 -0.000000000000 -0.000000000000 0.003938412120
4 -0.000000000000 0.000000000000 0.003938412120
residual contribution to red. grads
1 -0.000000000000 -0.000000000000 -0.000000000070
2 0.000000000000 -0.000000000000 -0.000000000070
3 -0.000000000000 0.000000000000 -0.000000000256
4 0.000000000000 -0.000000000000 -0.000000000256
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.78229667E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.78229667E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.10625560E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6027E+00 GPa]
- sigma(1 1)= -5.24369697E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.24369697E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.67915244E+00 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: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+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.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
==> 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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 200, nline: 10, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -26.515382571947 -2.652E+01 8.401E-03 0.000E+00
ETOT 2 -26.518738199062 -3.356E-03 1.172E-05 0.000E+00
ETOT 3 -26.518739301154 -1.102E-06 5.102E-09 0.000E+00
ETOT 4 -26.518739301710 -5.560E-10 2.140E-12 0.000E+00
ETOT 5 -26.518739301711 -4.299E-13 1.440E-15 0.000E+00
ETOT 6 -26.518739301711 0.000E+00 6.978E-19 0.000E+00
ETOT 7 -26.518739301711 1.421E-14 9.143E-21 0.000E+00
At SCF step 7 max residual= 9.14E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.291E-22; max= 91.431E-22
0.0000 0.0000 0.2500 1 7.17739E-21 kpt; spin; max resid(k); each band:
5.45E-21 3.80E-21 4.03E-21 7.18E-21 2.45E-21 6.08E-21 1.25E-21 1.81E-21
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.13819E-21 kpt; spin; max resid(k); each band:
1.07E-21 5.21E-21 4.61E-21 6.14E-21 6.00E-21 3.08E-21 2.46E-21 1.76E-21
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 9.14306E-21 kpt; spin; max resid(k); each band:
1.10E-21 8.33E-21 1.78E-21 6.47E-21 3.80E-21 4.41E-21 1.44E-21 9.14E-21
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 9.14305E-21 kpt; spin; max resid(k); each band:
1.10E-21 8.33E-21 1.78E-21 6.47E-21 3.80E-21 4.41E-21 1.44E-21 9.14E-21
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 7.17739E-21 kpt; spin; max resid(k); each band:
5.45E-21 3.80E-21 4.03E-21 7.18E-21 2.45E-21 6.08E-21 1.25E-21 1.81E-21
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 6.13820E-21 kpt; spin; max resid(k); each band:
1.07E-21 5.21E-21 4.61E-21 6.14E-21 6.00E-21 3.08E-21 2.46E-21 1.76E-21
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 9.14308E-21 kpt; spin; max resid(k); each band:
1.10E-21 8.33E-21 1.78E-21 6.47E-21 3.80E-21 4.41E-21 1.44E-21 9.14E-21
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 9.14298E-21 kpt; spin; max resid(k); each band:
1.10E-21 8.33E-21 1.78E-21 6.47E-21 3.80E-21 4.41E-21 1.44E-21 9.14E-21
-1.00E-01-1.00E-01
dfpt_looppert : ek2= 2.9636370730E+01
f-sum rule ratio= 1.9386489802E+00 (note : ecutsm/=0)
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.12500, 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
-0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.12500, 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
-0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.12500, 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
-0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.12500, 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
-0.00000 0.00000
kpt# 5, nband= 10, wtk= 0.12500, 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
0.00000 -0.00000
kpt# 6, nband= 10, wtk= 0.12500, 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
0.00000 -0.00000
kpt# 7, nband= 10, wtk= 0.12500, 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
0.00000 -0.00000
kpt# 8, nband= 10, wtk= 0.12500, 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
0.00000 -0.00000
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.91070833E+01 eigvalue= -2.41103938E+00 local= -1.90860771E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.74545199E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.46624837E+01 enl0= 3.99320765E+00 enl1= 4.67012232E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.65187393E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.26540516E-01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2651873930E+02 Ha. Also 2DEtotal= -0.721611594622E+03 eV
( non-var. 2DEtotal : -2.6518739302E+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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 200, nline: 10, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -26.515610477218 -2.652E+01 1.071E-02 0.000E+00
ETOT 2 -26.518738248790 -3.128E-03 1.172E-05 0.000E+00
ETOT 3 -26.518739300268 -1.051E-06 5.102E-09 0.000E+00
ETOT 4 -26.518739300735 -4.670E-10 2.005E-12 0.000E+00
ETOT 5 -26.518739300735 -2.736E-13 1.440E-15 0.000E+00
ETOT 6 -26.518739300735 -1.066E-14 6.978E-19 0.000E+00
ETOT 7 -26.518739300735 2.842E-14 9.143E-21 0.000E+00
At SCF step 7 max residual= 9.14E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.920E-22; max= 91.431E-22
0.0000 0.0000 0.2500 1 7.84507E-21 kpt; spin; max resid(k); each band:
5.45E-21 3.80E-21 4.03E-21 7.18E-21 7.85E-21 1.50E-21 6.79E-21 7.07E-21
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 9.14305E-21 kpt; spin; max resid(k); each band:
1.10E-21 8.33E-21 1.78E-21 6.47E-21 3.80E-21 4.41E-21 1.44E-21 9.14E-21
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 6.13821E-21 kpt; spin; max resid(k); each band:
1.07E-21 5.21E-21 4.61E-21 6.14E-21 6.00E-21 3.08E-21 2.46E-21 1.76E-21
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 9.14306E-21 kpt; spin; max resid(k); each band:
1.10E-21 8.33E-21 1.78E-21 6.47E-21 3.80E-21 4.41E-21 1.44E-21 9.14E-21
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 7.84506E-21 kpt; spin; max resid(k); each band:
5.45E-21 3.80E-21 4.03E-21 7.18E-21 7.85E-21 1.50E-21 6.79E-21 7.07E-21
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 9.14311E-21 kpt; spin; max resid(k); each band:
1.10E-21 8.33E-21 1.78E-21 6.47E-21 3.80E-21 4.41E-21 1.44E-21 9.14E-21
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 6.13821E-21 kpt; spin; max resid(k); each band:
1.07E-21 5.21E-21 4.61E-21 6.14E-21 6.00E-21 3.08E-21 2.46E-21 1.76E-21
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 9.14300E-21 kpt; spin; max resid(k); each band:
1.10E-21 8.33E-21 1.78E-21 6.47E-21 3.80E-21 4.41E-21 1.44E-21 9.14E-21
-1.00E-01-1.00E-01
dfpt_looppert : ek2= 2.9636370730E+01
f-sum rule ratio= 1.9386489801E+00 (note : ecutsm/=0)
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.12500, 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
-0.00000 0.00000
kpt# 2, nband= 10, wtk= 0.12500, 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
-0.00000 0.00000
kpt# 3, nband= 10, wtk= 0.12500, 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
-0.00000 0.00000
kpt# 4, nband= 10, wtk= 0.12500, 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
0.00000 -0.00000
kpt# 5, nband= 10, wtk= 0.12500, 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
0.00000 -0.00000
kpt# 6, nband= 10, wtk= 0.12500, 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
0.00000 -0.00000
kpt# 7, nband= 10, wtk= 0.12500, 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
0.00000 -0.00000
kpt# 8, nband= 10, wtk= 0.12500, 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
-0.00000 0.00000
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.91070833E+01 eigvalue= -2.41103938E+00 local= -1.90860771E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -5.74545199E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.46624837E+01 enl0= 3.99320765E+00 enl1= 4.67012232E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.65187393E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.26540516E-01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.2651873930E+02 Ha. Also 2DEtotal= -0.721611594596E+03 eV
( non-var. 2DEtotal : -2.6518739300E+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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 200, nline: 10, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -4.2259426920068 -4.226E+00 1.114E-02 0.000E+00
ETOT 2 -4.2268781475658 -9.355E-04 3.774E-06 0.000E+00
ETOT 3 -4.2268784719609 -3.244E-07 3.252E-10 0.000E+00
ETOT 4 -4.2268784720450 -8.412E-11 1.240E-13 0.000E+00
ETOT 5 -4.2268784720451 -4.352E-14 4.867E-17 0.000E+00
ETOT 6 -4.2268784720451 -8.882E-15 2.829E-20 0.000E+00
ETOT 7 -4.2268784720451 -1.776E-15 8.304E-21 0.000E+00
At SCF step 7 max residual= 8.30E-21 < tolwfr= 1.00E-20 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.999E-22; max= 83.036E-22
0.0000 0.0000 0.2500 1 8.16763E-21 kpt; spin; max resid(k); each band:
8.17E-21 7.99E-21 7.15E-21 4.54E-21 6.56E-22 6.56E-22 1.87E-21 1.90E-21
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 8.30363E-21 kpt; spin; max resid(k); each band:
1.92E-21 2.60E-21 8.30E-21 1.17E-21 7.29E-21 4.76E-21 4.45E-21 4.40E-21
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 8.30363E-21 kpt; spin; max resid(k); each band:
1.92E-21 2.60E-21 8.30E-21 1.17E-21 7.29E-21 4.76E-21 4.45E-21 4.40E-21
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 8.30363E-21 kpt; spin; max resid(k); each band:
1.92E-21 2.60E-21 8.30E-21 1.17E-21 7.29E-21 4.76E-21 4.45E-21 4.40E-21
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 8.16762E-21 kpt; spin; max resid(k); each band:
8.17E-21 7.99E-21 7.15E-21 4.54E-21 6.56E-22 6.56E-22 1.87E-21 1.90E-21
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 8.30363E-21 kpt; spin; max resid(k); each band:
1.92E-21 2.60E-21 8.30E-21 1.17E-21 7.29E-21 4.76E-21 4.45E-21 4.40E-21
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 8.30363E-21 kpt; spin; max resid(k); each band:
1.92E-21 2.60E-21 8.30E-21 1.17E-21 7.29E-21 4.76E-21 4.45E-21 4.40E-21
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 8.30363E-21 kpt; spin; max resid(k); each band:
1.92E-21 2.60E-21 8.30E-21 1.17E-21 7.29E-21 4.76E-21 4.45E-21 4.40E-21
-1.00E-01-1.00E-01
dfpt_looppert : ek2= 8.3804807537E+00
f-sum rule ratio= 1.0538496064E+00 (note : ecutsm/=0)
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.12500, kpt= 0.0000 0.0000 0.2500 (reduced coord)
0.04757 -0.08480 0.18601 -0.29584 0.03604 0.03604 -0.05010 -0.05010
0.06266 -0.00892
kpt# 2, nband= 10, wtk= 0.12500, kpt= 0.5000 0.0000 0.2500 (reduced coord)
0.02763 -0.02579 -0.02067 -0.09277 0.17245 0.04443 0.09975 -0.07408
0.05732 -0.15028
kpt# 3, nband= 10, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced coord)
0.02763 -0.02579 -0.02067 -0.09277 0.17245 0.04443 0.09975 -0.07408
0.05732 -0.15028
kpt# 4, nband= 10, wtk= 0.12500, kpt= 0.5000 0.5000 0.2500 (reduced coord)
0.02763 -0.02579 -0.02067 -0.09277 0.17245 0.04443 0.09975 -0.07408
0.05732 -0.15028
kpt# 5, nband= 10, wtk= 0.12500, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-0.04757 0.08480 -0.18601 0.29584 -0.03604 -0.03604 0.05010 0.05010
-0.06266 0.00892
kpt# 6, nband= 10, wtk= 0.12500, kpt= 0.5000 0.0000 -0.2500 (reduced coord)
-0.02763 0.02579 0.02067 0.09277 -0.17245 -0.04443 -0.09975 0.07408
-0.05732 0.15028
kpt# 7, nband= 10, wtk= 0.12500, kpt= 0.0000 0.5000 -0.2500 (reduced coord)
-0.02763 0.02579 0.02067 0.09277 -0.17245 -0.04443 -0.09975 0.07408
-0.05732 0.15028
kpt# 8, nband= 10, wtk= 0.12500, kpt= 0.5000 0.5000 -0.2500 (reduced coord)
-0.02763 0.02579 0.02067 0.09277 -0.17245 -0.04443 -0.09975 0.07408
-0.05732 0.15028
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.88972406E+00 eigvalue= -3.55788211E-01 local= -4.50071066E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -8.83176634E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.16666779E+00 enl0= 9.47840917E-01 enl1= 4.57153974E-01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.22687847E+00
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -3.95722873E-02
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.4226878472E+01 Ha. Also 2DEtotal= -0.115019212632E+03 eV
( non-var. 2DEtotal : -4.2268784720E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
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: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 432, }
cutoff_energies: {ecut: 6.0, pawecutdg: 6.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000
R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000
R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478
Unit cell volume ucvol= 6.0433042E+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.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.16976
--------------------------------------------------------------------------------
-open ddk wf file :t95_MPI1o_DS2_1WF13
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF15
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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 8.4598903133193 -1.289E+01 7.334E-03 9.004E+02
ETOT 2 6.2189778220362 -2.241E+00 3.640E-04 1.157E+02
ETOT 3 5.9214213014003 -2.976E-01 8.597E-05 1.714E+00
ETOT 4 5.9175404825620 -3.881E-03 1.060E-06 4.687E-02
ETOT 5 5.9174620593016 -7.842E-05 2.581E-08 8.900E-04
ETOT 6 5.9174604210863 -1.638E-06 1.177E-09 1.010E-04
ETOT 7 5.9174601728295 -2.483E-07 7.850E-11 1.889E-06
ETOT 8 5.9174601699126 -2.917E-09 9.657E-13 2.083E-08
ETOT 9 5.9174601698716 -4.097E-11 2.694E-14 6.335E-10
ETOT 10 5.9174601698698 -1.837E-12 7.309E-16 2.196E-11
At SCF step 10 vres2 = 2.20E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF13
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.215E-17; max= 73.090E-17
0.0000 0.0000 0.2500 1 7.30897E-16 kpt; spin; max resid(k); each band:
7.31E-16 7.15E-16 2.42E-16 4.51E-17 1.83E-16 2.62E-16 4.54E-16 5.78E-16
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 5.77851E-16 kpt; spin; max resid(k); each band:
1.28E-16 1.14E-16 1.93E-16 2.80E-16 4.43E-16 3.44E-16 2.33E-16 5.78E-16
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 5.56740E-16 kpt; spin; max resid(k); each band:
5.15E-16 5.57E-16 2.22E-16 2.41E-16 1.63E-16 4.63E-16 2.94E-16 3.34E-16
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 5.79467E-16 kpt; spin; max resid(k); each band:
1.28E-16 1.14E-16 1.93E-16 2.80E-16 4.43E-16 3.45E-16 2.33E-16 5.79E-16
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 7.30897E-16 kpt; spin; max resid(k); each band:
7.31E-16 7.15E-16 2.42E-16 4.51E-17 1.83E-16 2.62E-16 4.54E-16 5.78E-16
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 5.77851E-16 kpt; spin; max resid(k); each band:
1.28E-16 1.14E-16 1.93E-16 2.80E-16 4.43E-16 3.44E-16 2.33E-16 5.78E-16
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 5.56740E-16 kpt; spin; max resid(k); each band:
5.15E-16 5.57E-16 2.22E-16 2.41E-16 1.63E-16 4.63E-16 2.94E-16 3.34E-16
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 5.79467E-16 kpt; spin; max resid(k); each band:
1.28E-16 1.14E-16 1.93E-16 2.80E-16 4.43E-16 3.45E-16 2.33E-16 5.79E-16
-1.00E-01-1.00E-01
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.58733064E+01 eigvalue= 2.04710380E-01 local= -8.60336267E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.38912183E+01 Hartree= 4.33729161E+00 xc= -2.03695909E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.94144534E-01 enl0= 4.15744775E+00 enl1= -6.08768807E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 2.09394829E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.54313880E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.11187873E+01 fr.nonlo= 2.06869711E+01 Ewald= 1.21192482E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.59048701E-01 frxc 2 = 2.04647628E-02
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -4.41934541E-01
Resulting in :
2DEtotal= 0.5917460170E+01 Ha. Also 2DEtotal= 0.161022280159E+03 eV
(2DErelax= -1.5431387958E+01 Ha. 2DEnonrelax= 2.1348848128E+01 Ha)
( non-var. 2DEtotal : 5.9174604125E+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 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 207.91031227194 1.290E+02 7.891E-02 1.703E+05
ETOT 2 34.536392162337 -1.734E+02 1.595E-02 1.994E+04
ETOT 3 18.271045700054 -1.627E+01 1.973E-03 2.613E+03
ETOT 4 16.355457503496 -1.916E+00 3.598E-04 9.897E+01
ETOT 5 16.278031355293 -7.743E-02 1.015E-05 2.205E+00
ETOT 6 16.275977042149 -2.054E-03 5.298E-07 3.895E-01
ETOT 7 16.275658870013 -3.182E-04 6.567E-08 1.259E-02
ETOT 8 16.275646234595 -1.264E-05 5.018E-09 3.850E-03
ETOT 9 16.275643164069 -3.071E-06 3.848E-10 1.524E-04
ETOT 10 16.275642996418 -1.677E-07 2.347E-11 2.068E-06
ETOT 11 16.275642994059 -2.359E-09 5.713E-13 7.515E-08
ETOT 12 16.275642993741 -3.180E-10 3.017E-14 6.610E-09
ETOT 13 16.275642993791 5.019E-11 2.374E-15 6.711E-10
ETOT 14 16.275642993808 1.688E-11 1.631E-16 4.861E-11
At SCF step 14 vres2 = 4.86E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF15
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF13
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.046E-18; max= 16.307E-17
0.0000 0.0000 0.2500 1 8.64287E-17 kpt; spin; max resid(k); each band:
3.05E-17 4.40E-17 8.64E-17 1.76E-17 1.17E-17 1.13E-17 1.95E-17 1.63E-17
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.63073E-16 kpt; spin; max resid(k); each band:
3.74E-17 6.74E-18 7.57E-17 1.16E-16 1.63E-16 9.14E-17 2.98E-17 4.33E-17
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 8.64287E-17 kpt; spin; max resid(k); each band:
3.05E-17 4.40E-17 8.64E-17 1.76E-17 1.17E-17 1.13E-17 1.95E-17 1.63E-17
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 1.63073E-16 kpt; spin; max resid(k); each band:
3.74E-17 6.74E-18 7.57E-17 1.16E-16 1.63E-16 9.14E-17 2.98E-17 4.33E-17
-1.00E-01-1.00E-01
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.91792638E+01 eigvalue= 2.55540956E-01 local= -3.00571065E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.08168702E+02 Hartree= 3.00388608E+01 xc= -6.16390312E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.96834362E+00 enl0= 1.31483320E+01 enl1= -1.29423211E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 6.65657019E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.26751258E+01
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -2.49569527E+01 fr.nonlo= 4.66456660E+01 Ewald= 5.79607480E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.74838712E-01 frxc 2 = 2.76146174E-01
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -2.11961538E+00
Resulting in :
2DEtotal= 0.1627564299E+02 Ha. Also 2DEtotal= 0.442882769073E+03 eV
(2DErelax= -6.2675125808E+01 Ha. 2DEnonrelax= 7.8950768802E+01 Ha)
( non-var. 2DEtotal : 1.6275641858E+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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 45.867996830666 -8.334E+01 1.265E-01 1.251E+04
ETOT 2 8.0136720636763 -3.785E+01 6.099E-03 1.011E+03
ETOT 3 5.0515027693301 -2.962E+00 5.843E-04 1.414E+01
ETOT 4 5.0142397312949 -3.726E-02 1.320E-05 3.206E-01
ETOT 5 5.0137447498175 -4.950E-04 1.994E-07 1.163E-02
ETOT 6 5.0137184814461 -2.627E-05 1.541E-08 9.903E-04
ETOT 7 5.0137161742890 -2.307E-06 7.430E-10 1.389E-05
ETOT 8 5.0137161442543 -3.003E-08 1.388E-11 1.645E-07
ETOT 9 5.0137161440146 -2.397E-10 3.306E-13 6.084E-08
ETOT 10 5.0137161438038 -2.108E-10 7.301E-14 1.124E-10
ETOT 11 5.0137161438049 1.108E-12 1.400E-16 4.289E-12
At SCF step 11 vres2 = 4.29E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF13
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.456E-18; max= 13.997E-17
0.0000 0.0000 0.2500 1 1.34151E-16 kpt; spin; max resid(k); each band:
6.60E-17 9.17E-17 9.92E-17 1.42E-17 3.05E-17 6.21E-17 2.39E-17 1.34E-16
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.39389E-16 kpt; spin; max resid(k); each band:
2.26E-17 1.73E-17 1.39E-16 1.91E-17 2.76E-17 2.43E-17 4.63E-17 5.50E-17
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 9.76983E-17 kpt; spin; max resid(k); each band:
9.72E-18 1.03E-17 8.53E-17 7.01E-17 6.92E-17 5.90E-17 9.77E-17 8.35E-17
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 1.39970E-16 kpt; spin; max resid(k); each band:
2.25E-17 1.73E-17 1.40E-16 1.91E-17 2.76E-17 2.45E-17 4.62E-17 5.53E-17
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.34151E-16 kpt; spin; max resid(k); each band:
6.60E-17 9.17E-17 9.92E-17 1.42E-17 3.05E-17 6.21E-17 2.39E-17 1.34E-16
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 1.39389E-16 kpt; spin; max resid(k); each band:
2.26E-17 1.73E-17 1.39E-16 1.91E-17 2.76E-17 2.43E-17 4.63E-17 5.50E-17
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 9.76983E-17 kpt; spin; max resid(k); each band:
9.72E-18 1.03E-17 8.53E-17 7.01E-17 6.92E-17 5.90E-17 9.77E-17 8.35E-17
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 1.39970E-16 kpt; spin; max resid(k); each band:
2.25E-17 1.73E-17 1.40E-16 1.91E-17 2.76E-17 2.45E-17 4.62E-17 5.53E-17
-1.00E-01-1.00E-01
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.15297651E+02 eigvalue= -1.79033431E+00 local= -5.51903652E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.83487589E+02 Hartree= 4.02590608E+01 xc= -1.32890442E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 5.75796225E+00 enl0= 5.64662575E+00 enl1= -3.74222341E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 1.91083069E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.24199159E+02
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 5.41863796E+01 fr.nonlo= 6.12508695E+01 Ewald= 1.29936285E+01
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -3.42420031E-01 frxc 2 = 1.12441723E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.37442477E+01
Resulting in :
2DEtotal= 0.5013716144E+01 Ha. Also 2DEtotal= 0.136430154554E+03 eV
(2DErelax= -1.2419915869E+02 Ha. 2DEnonrelax= 1.2921287483E+02 Ha)
( non-var. 2DEtotal : 5.0137155659E+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 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1241.8092536638 8.213E+02 4.143E-01 1.044E+06
ETOT 2 112.10203840137 -1.130E+03 1.073E-01 9.371E+04
ETOT 3 19.125986959878 -9.298E+01 1.200E-02 4.529E+03
ETOT 4 15.053275423064 -4.073E+00 1.088E-03 1.245E+02
ETOT 5 14.954580783013 -9.869E-02 3.390E-05 3.488E+00
ETOT 6 14.950692758447 -3.888E-03 1.827E-06 3.143E-01
ETOT 7 14.950445361778 -2.474E-04 9.255E-08 4.577E-02
ETOT 8 14.950412319022 -3.304E-05 5.429E-09 5.740E-03
ETOT 9 14.950408965354 -3.354E-06 4.162E-10 8.689E-04
ETOT 10 14.950408368123 -5.972E-07 8.004E-11 5.421E-05
ETOT 11 14.950408318389 -4.973E-08 9.355E-12 1.555E-06
ETOT 12 14.950408316249 -2.140E-09 5.548E-13 2.898E-08
ETOT 13 14.950408316363 1.141E-10 6.159E-15 1.701E-09
ETOT 14 14.950408316410 4.638E-11 7.191E-16 1.435E-10
ETOT 15 14.950408316417 7.219E-12 5.726E-17 3.288E-11
At SCF step 15 vres2 = 3.29E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF15
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF13
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.126E-18; max= 57.262E-18
0.0000 0.0000 0.2500 1 4.43166E-17 kpt; spin; max resid(k); each band:
6.99E-18 7.36E-18 4.43E-17 1.01E-17 4.81E-18 4.84E-18 1.58E-17 1.61E-17
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 5.72619E-17 kpt; spin; max resid(k); each band:
4.23E-18 2.98E-18 5.19E-18 3.68E-17 5.73E-17 2.07E-17 1.26E-17 2.39E-17
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 4.43166E-17 kpt; spin; max resid(k); each band:
6.99E-18 7.36E-18 4.43E-17 1.01E-17 4.81E-18 4.84E-18 1.58E-17 1.61E-17
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 5.72619E-17 kpt; spin; max resid(k); each band:
4.23E-18 2.98E-18 5.19E-18 3.68E-17 5.73E-17 2.07E-17 1.26E-17 2.39E-17
-1.00E-01-1.00E-01
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 2.96986750E+02 eigvalue= -8.76554684E-01 local= -1.42950215E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.52815720E+02 Hartree= 1.71738799E+02 xc= -3.22968841E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 8.27515899E+00 enl0= 1.26438665E+01 enl1= -6.62927999E+01
10: eventually, PAW "on-site" Hxc contribution: epaw1= 6.71140804E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.05520485E+02
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.42810375E+02 fr.nonlo= 1.71851220E+02 Ewald= 1.03475481E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = -9.28848329E-01 frxc 2 = 3.26266515E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -4.59662239E+01
Resulting in :
2DEtotal= 0.1495040832E+02 Ha. Also 2DEtotal= 0.406821299562E+03 eV
(2DErelax= -4.0552048474E+02 Ha. 2DEnonrelax= 4.2047089305E+02 Ha)
( non-var. 2DEtotal : 1.4950409346E+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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t95_MPI1o_DS2_1WF13
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -1077.0147980274 -1.077E+03 4.084E-01 9.765E+03
ETOT 2 -1107.8437060564 -3.083E+01 5.229E-03 9.131E+02
ETOT 3 -1110.9613415594 -3.118E+00 9.414E-04 8.017E+00
ETOT 4 -1110.9905388249 -2.920E-02 6.703E-06 3.704E-01
ETOT 5 -1110.9911353989 -5.966E-04 3.084E-07 6.666E-03
ETOT 6 -1110.9911412910 -5.892E-06 3.404E-09 4.275E-04
ETOT 7 -1110.9911414117 -1.206E-07 1.784E-10 1.454E-05
ETOT 8 -1110.9911414738 -6.213E-08 1.571E-11 9.038E-07
ETOT 9 -1110.9911414673 6.472E-09 3.835E-13 1.874E-07
ETOT 10 -1110.9911414699 -2.555E-09 2.852E-14 3.256E-08
ETOT 11 -1110.9911414691 7.392E-10 4.412E-15 1.467E-09
ETOT 12 -1110.9911414691 2.115E-11 2.849E-16 5.920E-11
At SCF step 12 vres2 = 5.92E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF13
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.885E-17; max= 28.491E-17
0.0000 0.0000 0.2500 1 1.81802E-16 kpt; spin; max resid(k); each band:
4.94E-17 8.60E-17 1.28E-16 1.82E-16 4.46E-17 5.41E-17 4.29E-17 1.11E-16
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.71907E-16 kpt; spin; max resid(k); each band:
2.04E-17 2.79E-17 1.13E-17 1.26E-16 9.65E-17 9.22E-17 3.59E-17 1.72E-16
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.78717E-16 kpt; spin; max resid(k); each band:
1.41E-17 1.03E-16 1.59E-17 2.52E-16 2.79E-16 1.46E-16 1.23E-16 1.68E-16
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.84905E-16 kpt; spin; max resid(k); each band:
1.33E-17 1.02E-16 1.60E-17 2.49E-16 2.85E-16 1.46E-16 1.21E-16 1.70E-16
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.81802E-16 kpt; spin; max resid(k); each band:
4.94E-17 8.60E-17 1.28E-16 1.82E-16 4.46E-17 5.41E-17 4.29E-17 1.11E-16
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 1.71907E-16 kpt; spin; max resid(k); each band:
2.04E-17 2.79E-17 1.13E-17 1.26E-16 9.65E-17 9.22E-17 3.59E-17 1.72E-16
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 2.78717E-16 kpt; spin; max resid(k); each band:
1.41E-17 1.03E-16 1.59E-17 2.52E-16 2.79E-16 1.46E-16 1.23E-16 1.68E-16
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 2.84905E-16 kpt; spin; max resid(k); each band:
1.33E-17 1.02E-16 1.60E-17 2.49E-16 2.85E-16 1.46E-16 1.21E-16 1.70E-16
-1.00E-01-1.00E-01
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.60807727E+02 eigvalue= -4.94969133E+01 local= -3.29550913E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -2.22198229E+03 Hartree= 1.86791052E+02 xc= -1.33279687E+02
7,8,9: eventually, occupation + non-local contributions
edocc= 8.96277745E+02 enl0= 7.49898329E+01 enl1= 0.00000000E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 4.45230354E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.11099114E+03
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1110991141E+04 Ha. Also 2DEtotal= -0.302316064156E+05 eV
( non-var. 2DEtotal : -1.1109911443E+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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
- dfpt_looppert: read the DDK wavefunctions from file: t95_MPI1o_DS2_1WF15
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -87.501833824222 -8.750E+01 4.849E-02 1.540E+03
ETOT 2 -92.474189413547 -4.972E+00 8.174E-04 1.220E+02
ETOT 3 -92.866873936097 -3.927E-01 1.168E-04 1.455E+00
ETOT 4 -92.871642838774 -4.769E-03 2.352E-06 3.551E-02
ETOT 5 -92.871694147991 -5.131E-05 1.369E-08 1.878E-03
ETOT 6 -92.871696250485 -2.102E-06 9.646E-10 6.923E-05
ETOT 7 -92.871696312168 -6.168E-08 1.540E-11 6.240E-06
ETOT 8 -92.871696314767 -2.599E-09 2.380E-12 1.716E-07
ETOT 9 -92.871696317451 -2.684E-09 7.337E-14 6.539E-09
ETOT 10 -92.871696317212 2.391E-10 3.398E-15 5.721E-10
ETOT 11 -92.871696317159 5.342E-11 2.700E-16 4.261E-11
At SCF step 11 vres2 = 4.26E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF15
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF13
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.167E-17; max= 27.005E-17
0.0000 0.0000 0.2500 1 1.77645E-16 kpt; spin; max resid(k); each band:
9.10E-17 3.32E-17 1.78E-16 5.23E-17 1.58E-17 1.58E-17 7.44E-17 7.86E-17
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.70048E-16 kpt; spin; max resid(k); each band:
2.82E-17 9.35E-17 2.70E-16 4.55E-17 2.32E-16 2.12E-16 4.81E-17 1.89E-16
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 2.70036E-16 kpt; spin; max resid(k); each band:
2.82E-17 9.35E-17 2.70E-16 4.55E-17 2.32E-16 2.12E-16 4.81E-17 1.89E-16
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.70046E-16 kpt; spin; max resid(k); each band:
2.82E-17 9.35E-17 2.70E-16 4.55E-17 2.32E-16 2.12E-16 4.81E-17 1.89E-16
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.77645E-16 kpt; spin; max resid(k); each band:
9.10E-17 3.32E-17 1.78E-16 5.23E-17 1.58E-17 1.58E-17 7.44E-17 7.86E-17
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.70048E-16 kpt; spin; max resid(k); each band:
2.82E-17 9.35E-17 2.70E-16 4.55E-17 2.32E-16 2.12E-16 4.81E-17 1.89E-16
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 2.70036E-16 kpt; spin; max resid(k); each band:
2.82E-17 9.35E-17 2.70E-16 4.55E-17 2.32E-16 2.12E-16 4.81E-17 1.89E-16
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 2.70046E-16 kpt; spin; max resid(k); each band:
2.82E-17 9.35E-17 2.70E-16 4.55E-17 2.32E-16 2.12E-16 4.81E-17 1.89E-16
-1.00E-01-1.00E-01
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 7.93194578E+01 eigvalue= -6.22436875E+00 local= -5.71923171E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
dotwf= -1.85743393E+02 Hartree= 1.21147840E+01 xc= -7.07441536E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 5.85047781E+01 enl0= 1.31967157E+01 enl1= 0.00000000E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 2.27062335E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -9.28716963E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.9287169632E+02 Ha. Also 2DEtotal= -0.252716737822E+04 eV
( non-var. 2DEtotal : -9.2871696496E+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 6 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.4649970432775 -1.281E+01 7.455E-02 8.896E+02
ETOT 2 4.1135157789541 -2.351E+00 5.663E-04 1.099E+02
ETOT 3 3.8704630016677 -2.431E-01 6.138E-05 1.097E+01
ETOT 4 3.8499613330341 -2.050E-02 6.823E-06 6.551E-01
ETOT 5 3.8490266687834 -9.347E-04 2.390E-07 2.452E-02
ETOT 6 3.8489932311376 -3.344E-05 1.134E-08 7.484E-04
ETOT 7 3.8489921472423 -1.084E-06 4.320E-10 3.621E-05
ETOT 8 3.8489920821944 -6.505E-08 2.441E-11 1.010E-06
ETOT 9 3.8489920807879 -1.407E-09 7.647E-13 4.552E-08
ETOT 10 3.8489920806397 -1.482E-10 3.896E-14 3.813E-09
ETOT 11 3.8489920806384 -1.288E-12 2.154E-15 3.514E-10
ETOT 12 3.8489920806383 -1.226E-13 2.568E-16 8.001E-12
At SCF step 12 vres2 = 8.00E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF13
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 93.198E-18; max= 25.676E-17
0.0000 0.0000 0.2500 1 1.83081E-16 kpt; spin; max resid(k); each band:
1.16E-16 8.12E-17 1.83E-16 2.40E-17 1.85E-17 5.53E-17 4.18E-17 3.49E-17
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 1.96932E-16 kpt; spin; max resid(k); each band:
7.13E-17 3.99E-17 1.46E-16 1.28E-16 1.60E-16 1.97E-16 3.43E-17 4.31E-17
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.56762E-16 kpt; spin; max resid(k); each band:
5.64E-17 4.27E-17 1.76E-16 2.57E-16 9.81E-17 6.45E-17 1.06E-16 6.20E-17
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.83081E-16 kpt; spin; max resid(k); each band:
1.16E-16 8.12E-17 1.83E-16 2.40E-17 1.85E-17 5.53E-17 4.18E-17 3.49E-17
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 1.96932E-16 kpt; spin; max resid(k); each band:
7.13E-17 3.99E-17 1.46E-16 1.28E-16 1.60E-16 1.97E-16 3.43E-17 4.31E-17
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 2.56762E-16 kpt; spin; max resid(k); each band:
5.64E-17 4.27E-17 1.76E-16 2.57E-16 9.81E-17 6.45E-17 1.06E-16 6.20E-17
-1.00E-01-1.00E-01
Eighteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.61843040E+01 eigvalue= 3.26453896E-01 local= -5.19974778E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.60416568E+01 Hartree= 6.70130845E+00 xc= -1.56189582E+00
kin1= -2.01378907E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 1.29538131E+00 enl0= 7.21775168E-01 enl1= 2.23602176E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 4.55122030E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.54304345E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.44880482E-01 fr.kin= 1.32676104E+01 fr.loc= 1.09036727E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 4.44483979E-01 fr.xc= -4.47962360E-01 Ewald= 3.37850667E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.40154011E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 3.82513849E-01
Resulting in :
2DEtotal= 0.3848992081E+01 Ha. Also 2DEtotal= 0.104736400980E+03 eV
(2DErelax= -1.5430434456E+01 Ha. 2DEnonrelax= 1.9279426537E+01 Ha)
( non-var. 2DEtotal : 3.8489920273E+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 6 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.4758809315686 -1.280E+01 8.230E-02 8.916E+02
ETOT 2 4.1122169384854 -2.364E+00 4.213E-04 1.095E+02
ETOT 3 3.8706013532468 -2.416E-01 6.076E-05 1.102E+01
ETOT 4 3.8499531184695 -2.065E-02 5.776E-06 6.503E-01
ETOT 5 3.8490263861235 -9.267E-04 3.201E-07 2.424E-02
ETOT 6 3.8489931729218 -3.321E-05 1.334E-08 7.233E-04
ETOT 7 3.8489921440869 -1.029E-06 3.143E-10 3.546E-05
ETOT 8 3.8489920800894 -6.400E-08 2.054E-11 1.190E-06
ETOT 9 3.8489920782438 -1.846E-09 9.100E-13 4.570E-08
ETOT 10 3.8489920781129 -1.309E-10 5.743E-14 3.330E-09
ETOT 11 3.8489920781175 4.608E-12 1.162E-15 3.974E-10
ETOT 12 3.8489920781173 -1.172E-13 3.077E-16 7.840E-12
At SCF step 12 vres2 = 7.84E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF13
-open ddk wf file :t95_MPI1o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.889E-17; max= 30.767E-17
0.0000 0.0000 0.2500 1 3.07670E-16 kpt; spin; max resid(k); each band:
1.59E-16 8.74E-18 3.08E-16 7.00E-17 4.40E-17 6.94E-17 8.44E-17 1.46E-16
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.32271E-16 kpt; spin; max resid(k); each band:
1.18E-17 1.16E-16 1.63E-16 1.82E-16 2.32E-16 1.91E-16 3.24E-17 5.95E-17
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.84710E-16 kpt; spin; max resid(k); each band:
1.44E-17 1.00E-16 1.90E-16 2.06E-16 2.85E-16 1.05E-16 6.47E-17 1.04E-17
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 3.07670E-16 kpt; spin; max resid(k); each band:
1.59E-16 8.74E-18 3.08E-16 7.00E-17 4.40E-17 6.94E-17 8.44E-17 1.46E-16
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.32271E-16 kpt; spin; max resid(k); each band:
1.18E-17 1.16E-16 1.63E-16 1.82E-16 2.32E-16 1.91E-16 3.24E-17 5.95E-17
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 2.84710E-16 kpt; spin; max resid(k); each band:
1.44E-17 1.00E-16 1.90E-16 2.06E-16 2.85E-16 1.05E-16 6.47E-17 1.04E-17
-1.00E-01-1.00E-01
Eighteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.61843037E+01 eigvalue= 3.26453883E-01 local= -5.19974765E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.60416566E+01 Hartree= 6.70130827E+00 xc= -1.56189578E+00
kin1= -2.01378906E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 1.29538129E+00 enl0= 7.21775148E-01 enl1= 2.23602174E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 4.55122036E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.54304345E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 1.44880482E-01 fr.kin= 1.32676104E+01 fr.loc= 1.09036727E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 4.44483979E-01 fr.xc= -4.47962360E-01 Ewald= 3.37850667E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.40154011E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 3.82513838E-01
Resulting in :
2DEtotal= 0.3848992078E+01 Ha. Also 2DEtotal= 0.104736400912E+03 eV
(2DErelax= -1.5430434461E+01 Ha. 2DEnonrelax= 1.9279426539E+01 Ha)
( non-var. 2DEtotal : 3.8489921751E+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 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 6.3381460990537 -1.350E+01 6.991E-02 9.795E+02
ETOT 2 3.7103980932840 -2.628E+00 4.324E-04 1.219E+02
ETOT 3 3.4303337899224 -2.801E-01 5.698E-05 9.889E+00
ETOT 4 3.4114113630501 -1.892E-02 5.243E-06 5.580E-01
ETOT 5 3.4104853910331 -9.260E-04 3.002E-07 1.410E-02
ETOT 6 3.4104612500337 -2.414E-05 1.448E-08 2.350E-04
ETOT 7 3.4104608754262 -3.746E-07 2.439E-10 1.035E-05
ETOT 8 3.4104608452365 -3.019E-08 1.016E-11 4.049E-07
ETOT 9 3.4104608429992 -2.237E-09 5.857E-13 7.749E-08
ETOT 10 3.4104608427780 -2.211E-10 8.990E-14 1.369E-09
ETOT 11 3.4104608428213 4.328E-11 1.198E-15 1.442E-10
ETOT 12 3.4104608428260 4.654E-12 6.410E-17 2.900E-12
At SCF step 12 vres2 = 2.90E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF15
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF13
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.677E-18; max= 64.105E-18
0.0000 0.0000 0.2500 1 6.41047E-17 kpt; spin; max resid(k); each band:
6.41E-17 4.99E-17 3.91E-17 1.74E-17 4.88E-18 4.87E-18 4.76E-17 4.80E-17
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.17299E-17 kpt; spin; max resid(k); each band:
6.17E-17 1.69E-17 4.40E-17 3.90E-17 1.61E-17 5.24E-17 1.32E-17 3.74E-18
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 6.41047E-17 kpt; spin; max resid(k); each band:
6.41E-17 4.99E-17 3.91E-17 1.74E-17 4.88E-18 4.87E-18 4.76E-17 4.80E-17
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 6.17299E-17 kpt; spin; max resid(k); each band:
6.17E-17 1.69E-17 4.40E-17 3.90E-17 1.61E-17 5.24E-17 1.32E-17 3.74E-18
-1.00E-01-1.00E-01
Eighteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.83518956E+01 eigvalue= 5.38352680E-01 local= -6.98015853E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.92829980E+01 Hartree= 8.17114032E+00 xc= -1.69380834E+00
kin1= -1.96703764E+01
8,9,10: eventually, occupation + non-local contributions
edocc= 4.76378804E-01 enl0= 1.17516403E+00 enl1= 2.44945459E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 3.56217593E-02
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.64293335E+01
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 7.11557189E-01 fr.kin= 1.20402882E+01 fr.loc= -1.96113338E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 7.67585294E-01 fr.xc= -4.49210998E-01 Ewald= 7.32916794E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 1.40154011E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 2.28427346E-01
Resulting in :
2DEtotal= 0.3410460843E+01 Ha. Also 2DEtotal= 0.928033591336E+02 eV
(2DErelax= -1.6429333517E+01 Ha. 2DEnonrelax= 1.9839794359E+01 Ha)
( non-var. 2DEtotal : 3.4104608261E+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 6 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.1316595990285 -6.516E+00 1.873E-02 1.354E+02
ETOT 2 0.76373811285276 -3.679E-01 6.606E-05 1.877E+01
ETOT 3 0.71051608225114 -5.322E-02 2.071E-05 1.889E-01
ETOT 4 0.71004564305095 -4.704E-04 2.359E-07 5.043E-03
ETOT 5 0.71003538444943 -1.026E-05 5.514E-09 1.337E-04
ETOT 6 0.71003509732930 -2.871E-07 1.293E-10 1.352E-05
ETOT 7 0.71003506825895 -2.907E-08 7.530E-12 4.119E-07
ETOT 8 0.71003506757996 -6.790E-10 2.227E-13 3.505E-09
ETOT 9 0.71003506757456 -5.403E-12 3.005E-15 1.197E-10
ETOT 10 0.71003506757421 -3.482E-13 2.046E-16 4.369E-12
At SCF step 10 vres2 = 4.37E-12 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF13
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.268E-18; max= 20.457E-17
0.0000 0.0000 0.2500 1 1.21056E-16 kpt; spin; max resid(k); each band:
1.18E-16 1.18E-16 5.17E-17 3.65E-17 1.24E-17 9.51E-18 1.21E-16 2.01E-17
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.03127E-16 kpt; spin; max resid(k); each band:
1.61E-16 1.81E-16 8.14E-17 9.11E-17 1.28E-16 9.92E-17 2.03E-16 4.28E-17
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 2.04569E-16 kpt; spin; max resid(k); each band:
2.05E-16 9.35E-17 3.89E-17 2.55E-17 5.95E-17 1.59E-17 5.48E-18 5.64E-17
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 1.21056E-16 kpt; spin; max resid(k); each band:
1.18E-16 1.18E-16 5.17E-17 3.65E-17 1.24E-17 9.51E-18 1.21E-16 2.01E-17
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.03127E-16 kpt; spin; max resid(k); each band:
1.61E-16 1.81E-16 8.14E-17 9.11E-17 1.28E-16 9.92E-17 2.03E-16 4.28E-17
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 2.04569E-16 kpt; spin; max resid(k); each band:
2.05E-16 9.35E-17 3.89E-17 2.55E-17 5.95E-17 1.59E-17 5.48E-18 5.64E-17
-1.00E-01-1.00E-01
Eighteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.17055773E+00 eigvalue= 9.54873146E-03 local= -3.06422017E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.46698972E+00 Hartree= 2.39205298E+00 xc= -5.02432237E-01
kin1= -9.85934578E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 4.80543695E-01 enl0= 4.62511347E-01 enl1= 4.38163338E-01
11: eventually, PAW "on-site" Hxc contribution: epaw1= 1.87679669E-03
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.93773328E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.12163249E-01 fr.kin= 5.67368773E+00 fr.loc= 3.07476899E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 2.99257191E-01 fr.xc= 2.87557616E-02 Ewald= -8.16538085E-01
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.32999427E-01
Resulting in :
2DEtotal= 0.7100350676E+00 Ha. Also 2DEtotal= 0.193210367778E+02 eV
(2DErelax= -6.9377332791E+00 Ha. 2DEnonrelax= 7.6477683467E+00 Ha)
( non-var. 2DEtotal : 7.1003515769E-01 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 6 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.1300181111139 -6.518E+00 4.374E-02 1.350E+02
ETOT 2 0.76397274412381 -3.660E-01 6.590E-05 1.885E+01
ETOT 3 0.71050295232580 -5.347E-02 1.979E-05 1.858E-01
ETOT 4 0.71003395714783 -4.690E-04 2.690E-07 5.171E-03
ETOT 5 0.71002349313051 -1.046E-05 6.192E-09 1.947E-04
ETOT 6 0.71002300807503 -4.851E-07 1.429E-10 1.528E-05
ETOT 7 0.71002297968948 -2.839E-08 1.145E-11 4.411E-07
ETOT 8 0.71002297892510 -7.644E-10 3.017E-13 7.741E-09
ETOT 9 0.71002297891181 -1.329E-11 6.565E-15 2.442E-10
ETOT 10 0.71002297891116 -6.475E-13 3.333E-16 2.420E-11
At SCF step 10 vres2 = 2.42E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF13
-open ddk wf file :t95_MPI1o_DS2_1WF15
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.447E-17; max= 33.333E-17
0.0000 0.0000 0.2500 1 2.04623E-16 kpt; spin; max resid(k); each band:
2.03E-16 1.94E-16 1.12E-16 1.93E-16 2.78E-17 5.18E-17 8.85E-17 2.05E-16
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 2.85177E-16 kpt; spin; max resid(k); each band:
2.74E-16 2.85E-16 9.23E-17 1.26E-16 1.27E-16 2.63E-17 1.69E-16 7.90E-17
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 3.33334E-16 kpt; spin; max resid(k); each band:
3.33E-16 5.63E-17 9.65E-17 1.33E-16 4.67E-17 3.73E-17 2.55E-16 1.65E-17
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 2.04623E-16 kpt; spin; max resid(k); each band:
2.03E-16 1.94E-16 1.12E-16 1.93E-16 2.78E-17 5.18E-17 8.85E-17 2.05E-16
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 2.85177E-16 kpt; spin; max resid(k); each band:
2.74E-16 2.85E-16 9.23E-17 1.26E-16 1.27E-16 2.63E-17 1.69E-16 7.90E-17
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 3.33334E-16 kpt; spin; max resid(k); each band:
3.33E-16 5.63E-17 9.65E-17 1.33E-16 4.67E-17 3.73E-17 2.55E-16 1.65E-17
-1.00E-01-1.00E-01
Eighteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.17059314E+00 eigvalue= 9.54840256E-03 local= -3.06426788E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -5.46700511E+00 Hartree= 2.39207152E+00 xc= -5.02434739E-01
kin1= -9.85936924E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 4.80541291E-01 enl0= 4.62537720E-01 enl1= 4.38174379E-01
11: eventually, PAW "on-site" Hxc contribution: epaw1= 1.86514783E-03
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -6.93774537E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -6.12163249E-01 fr.kin= 5.67368773E+00 fr.loc= 3.07476899E+00
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 2.99257191E-01 fr.xc= 2.87557616E-02 Ewald= -8.16538085E-01
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -1.33002194E-01
Resulting in :
2DEtotal= 0.7100229789E+00 Ha. Also 2DEtotal= 0.193207078286E+02 eV
(2DErelax= -6.9377453672E+00 Ha. 2DEnonrelax= 7.6477683461E+00 Ha)
( non-var. 2DEtotal : 7.1002305842E-01 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.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 200, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 2.4475857037881 -7.443E+00 1.990E-02 3.616E+02
ETOT 2 1.6337781868763 -8.138E-01 1.381E-04 5.568E+01
ETOT 3 1.5004860488097 -1.333E-01 5.161E-05 8.216E-01
ETOT 4 1.4988148438769 -1.671E-03 7.547E-07 2.516E-02
ETOT 5 1.4987665454161 -4.830E-05 2.368E-08 2.378E-03
ETOT 6 1.4987598188850 -6.727E-06 1.962E-09 7.334E-05
ETOT 7 1.4987596925627 -1.263E-07 5.777E-11 2.057E-06
ETOT 8 1.4987596880664 -4.496E-09 1.246E-12 1.743E-07
ETOT 9 1.4987596877139 -3.525E-10 2.025E-13 7.756E-09
ETOT 10 1.4987596876914 -2.255E-11 8.147E-15 7.179E-11
At SCF step 10 vres2 = 7.18E-11 < tolvrs= 1.00E-10 =>converged.
-open ddk wf file :t95_MPI1o_DS2_1WF15
-open ddk wf file :t95_MPI1o_DS2_1WF14
-open ddk wf file :t95_MPI1o_DS2_1WF13
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.774E-16; max= 81.466E-16
0.0000 0.0000 0.2500 1 8.05382E-15 kpt; spin; max resid(k); each band:
1.03E-15 1.40E-15 3.49E-15 1.58E-15 2.95E-15 1.26E-15 8.05E-15 2.38E-15
-1.00E-01-1.00E-01
0.5000 0.0000 0.2500 1 6.59765E-15 kpt; spin; max resid(k); each band:
8.25E-16 5.85E-16 2.79E-15 4.21E-15 4.87E-15 6.46E-15 6.60E-15 5.96E-15
-1.00E-01-1.00E-01
0.0000 0.5000 0.2500 1 8.13741E-15 kpt; spin; max resid(k); each band:
9.42E-16 5.73E-16 2.10E-15 3.64E-15 4.19E-15 5.17E-15 1.21E-15 8.14E-15
-1.00E-01-1.00E-01
0.5000 0.5000 0.2500 1 8.14659E-15 kpt; spin; max resid(k); each band:
2.64E-15 1.83E-15 2.16E-15 2.82E-15 8.15E-15 6.33E-15 4.91E-15 5.24E-15
-1.00E-01-1.00E-01
0.0000 0.0000 -0.2500 1 8.05382E-15 kpt; spin; max resid(k); each band:
1.03E-15 1.40E-15 3.49E-15 1.58E-15 2.95E-15 1.26E-15 8.05E-15 2.38E-15
-1.00E-01-1.00E-01
0.5000 0.0000 -0.2500 1 6.59765E-15 kpt; spin; max resid(k); each band:
8.25E-16 5.85E-16 2.79E-15 4.21E-15 4.87E-15 6.46E-15 6.60E-15 5.96E-15
-1.00E-01-1.00E-01
0.0000 0.5000 -0.2500 1 8.13741E-15 kpt; spin; max resid(k); each band:
9.42E-16 5.73E-16 2.10E-15 3.64E-15 4.19E-15 5.17E-15 1.21E-15 8.14E-15
-1.00E-01-1.00E-01
0.5000 0.5000 -0.2500 1 8.14659E-15 kpt; spin; max resid(k); each band:
2.64E-15 1.83E-15 2.16E-15 2.82E-15 8.15E-15 6.33E-15 4.91E-15 5.24E-15
-1.00E-01-1.00E-01
Eighteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.61239886E+00 eigvalue= 8.43628714E-02 local= -2.84688491E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.00823344E+01 Hartree= 4.36570640E+00 xc= -7.27809026E-01
kin1= -9.82017053E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 5.32682629E-01 enl0= 3.77698637E-01 enl1= 1.10760524E+00
11: eventually, PAW "on-site" Hxc contribution: epaw1= 5.05175084E-03
1-11 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -8.39169250E+00
12,13,14 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -1.22629610E-01 fr.kin= 6.04535650E+00 fr.loc= 3.92414324E-01
15,16,17 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 5.25280880E-01 fr.xc= 2.51639449E-02 Ewald= 3.02486615E+00
18 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
19 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -2.06578647E-01
Resulting in :
2DEtotal= 0.1498759688E+01 Ha. Also 2DEtotal= 0.407833251757E+02 eV
(2DErelax= -8.3916925022E+00 Ha. 2DEnonrelax= 9.8904521899E+00 Ha)
( non-var. 2DEtotal : 1.4987595905E+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 -11.324213 0.000000
1 2 -0.000000 0.000000
1 3 -0.000000 0.000000
2 1 -0.000000 0.000000
2 2 -11.324213 0.000000
2 3 0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 1.323019 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 3.872124E+00 -5.401077E-13 1.505973E-12
1 2 -9.272122E-13 3.872124E+00 -1.022508E-12
1 3 3.276806E-13 -7.197724E-13 2.012522E+00
2 1 3.872124E+00 2.705610E-12 1.009161E-12
2 2 2.591256E-12 3.872124E+00 -5.129113E-13
2 3 -1.234542E-13 3.206158E-15 2.012522E+00
3 1 -3.872124E+00 9.800444E-13 -2.178693E-12
3 2 1.368424E-12 -3.872124E+00 7.986341E-13
3 3 1.729974E-13 -1.391069E-13 -2.012522E+00
4 1 -3.872124E+00 -3.145547E-12 -3.364416E-13
4 2 -3.032468E-12 -3.872124E+00 7.367852E-13
4 3 -3.772239E-13 8.556732E-13 -2.012522E+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 12.1192482473 0.0000000000
1 1 2 1 -6.0596241236 -0.0000000000
1 1 3 1 -0.0000000000 -0.0000000000
1 1 1 2 -0.4918388792 -0.0000000000
1 1 2 2 0.2459194396 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 1 3 4.2409779506 -0.0000000000
1 1 2 3 -2.1204889753 0.0000000000
1 1 3 3 0.0000000000 -0.0000000000
1 1 1 4 -15.8683873187 0.0000000000
1 1 2 4 7.9341936593 -0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -6.0596241236 -0.0000000000
2 1 2 1 12.1192482473 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.2459194396 0.0000000000
2 1 2 2 -0.4918388792 -0.0000000000
2 1 3 2 0.0000000000 -0.0000000000
2 1 1 3 -2.1204889753 0.0000000000
2 1 2 3 4.2409779506 -0.0000000000
2 1 3 3 0.0000000000 -0.0000000000
2 1 1 4 7.9341936593 -0.0000000000
2 1 2 4 -15.8683873187 -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 57.9607480344 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -25.6020375258 -0.0000000000
3 1 1 3 0.0000000000 -0.0000000000
3 1 2 3 0.0000000000 -0.0000000000
3 1 3 3 -69.5147743472 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 37.1560638386 0.0000000000
1 2 1 1 -0.4918388792 0.0000000000
1 2 2 1 0.2459194396 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 12.1192482473 0.0000000000
1 2 2 2 -6.0596241236 -0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -15.8683873187 0.0000000000
1 2 2 3 7.9341936593 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 4.2409779506 -0.0000000000
1 2 2 4 -2.1204889753 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
2 2 1 1 0.2459194396 -0.0000000000
2 2 2 1 -0.4918388792 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -6.0596241236 -0.0000000000
2 2 2 2 12.1192482473 -0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 7.9341936593 0.0000000000
2 2 2 3 -15.8683873187 -0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -2.1204889753 0.0000000000
2 2 2 4 4.2409779506 -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 -25.6020375258 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 57.9607480344 -0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 37.1560638386 0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 -0.0000000000 -0.0000000000
3 2 3 4 -69.5147743472 0.0000000000
1 3 1 1 4.2409779506 0.0000000000
1 3 2 1 -2.1204889753 -0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -15.8683873187 -0.0000000000
1 3 2 2 7.9341936593 -0.0000000000
1 3 3 2 -0.0000000000 -0.0000000000
1 3 1 3 12.9936284770 0.0000000000
1 3 2 3 -6.4968142385 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 -1.3662191090 0.0000000000
1 3 2 4 0.6831095545 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 -2.1204889753 -0.0000000000
2 3 2 1 4.2409779506 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 7.9341936593 -0.0000000000
2 3 2 2 -15.8683873187 0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 -6.4968142385 0.0000000000
2 3 2 3 12.9936284770 -0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 0.6831095545 0.0000000000
2 3 2 4 -1.3662191090 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 -69.5147743472 0.0000000000
3 3 1 2 -0.0000000000 -0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 3 2 37.1560638386 -0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 103.4754814137 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 -0.0000000000 0.0000000000
3 3 3 4 -71.1167709051 0.0000000000
1 4 1 1 -15.8683873187 -0.0000000000
1 4 2 1 7.9341936593 0.0000000000
1 4 3 1 0.0000000000 -0.0000000000
1 4 1 2 4.2409779506 0.0000000000
1 4 2 2 -2.1204889753 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 -1.3662191090 -0.0000000000
1 4 2 3 0.6831095545 -0.0000000000
1 4 3 3 0.0000000000 -0.0000000000
1 4 1 4 12.9936284770 -0.0000000000
1 4 2 4 -6.4968142385 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
2 4 1 1 7.9341936593 0.0000000000
2 4 2 1 -15.8683873187 0.0000000000
2 4 3 1 -0.0000000000 -0.0000000000
2 4 1 2 -2.1204889753 -0.0000000000
2 4 2 2 4.2409779506 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 0.6831095545 -0.0000000000
2 4 2 3 -1.3662191090 -0.0000000000
2 4 3 3 -0.0000000000 -0.0000000000
2 4 1 4 -6.4968142385 0.0000000000
2 4 2 4 12.9936284770 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 37.1560638386 -0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -69.5147743472 -0.0000000000
3 4 1 3 0.0000000000 -0.0000000000
3 4 2 3 -0.0000000000 -0.0000000000
3 4 3 3 -71.1167709051 -0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 -0.0000000000
3 4 3 4 103.4754814137 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 -11.1187873098 0.0000000000
1 1 2 1 5.5593936549 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 5.5593936549 0.0000000000
2 1 2 1 -11.1187873098 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 -24.9569527453 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 -11.1187873098 0.0000000000
1 2 2 2 5.5593936549 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 5.5593936549 0.0000000000
2 2 2 2 -11.1187873098 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 -24.9569527453 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 54.1863796194 0.0000000000
1 3 2 3 -27.0931898097 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 -27.0931898097 0.0000000000
2 3 2 3 54.1863796194 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 3 142.8103750224 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 54.1863796194 0.0000000000
1 4 2 4 -27.0931898097 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 -27.0931898097 0.0000000000
2 4 2 4 54.1863796194 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 4 142.8103750224 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 20.6869711287 0.0000000000
1 1 2 1 -10.3434855643 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.0377555549 0.0000000000
1 1 2 2 0.0188777774 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 0.8669049193 0.0000000000
1 1 2 3 -0.4334524596 0.0000000000
1 1 3 3 0.0000000000 0.0000000000
1 1 1 4 -3.3203500364 0.0000000000
1 1 2 4 1.6601750182 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -10.3434855643 0.0000000000
2 1 2 1 20.6869711287 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0188777774 0.0000000000
2 1 2 2 -0.0377555549 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 3 -0.4334524596 0.0000000000
2 1 2 3 0.8669049193 0.0000000000
2 1 3 3 -0.0000000000 0.0000000000
2 1 1 4 1.6601750182 0.0000000000
2 1 2 4 -3.3203500364 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 46.6456660499 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -1.8029817114 0.0000000000
3 1 1 3 0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -14.2784519661 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 7.5945508884 0.0000000000
1 2 1 1 -0.0377555549 0.0000000000
1 2 2 1 0.0188777774 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 20.6869711287 0.0000000000
1 2 2 2 -10.3434855643 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
1 2 1 3 -3.3203500364 0.0000000000
1 2 2 3 1.6601750182 0.0000000000
1 2 3 3 0.0000000000 0.0000000000
1 2 1 4 0.8669049193 0.0000000000
1 2 2 4 -0.4334524596 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 0.0188777774 0.0000000000
2 2 2 1 -0.0377555549 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -10.3434855643 0.0000000000
2 2 2 2 20.6869711287 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 3 1.6601750182 0.0000000000
2 2 2 3 -3.3203500364 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -0.4334524596 0.0000000000
2 2 2 4 0.8669049193 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 -1.8029817114 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 46.6456660499 0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 -0.0000000000 0.0000000000
3 2 3 3 7.5945508884 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 3 4 -14.2784519661 0.0000000000
1 3 1 1 0.8669049193 0.0000000000
1 3 2 1 -0.4334524596 0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -3.3203500364 0.0000000000
1 3 2 2 1.6601750182 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 61.2508695395 0.0000000000
1 3 2 3 -30.6254347698 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 -0.4633424667 0.0000000000
1 3 2 4 0.2316712333 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 -0.4334524596 0.0000000000
2 3 2 1 0.8669049193 0.0000000000
2 3 3 1 -0.0000000000 0.0000000000
2 3 1 2 1.6601750182 0.0000000000
2 3 2 2 -3.3203500364 0.0000000000
2 3 3 2 -0.0000000000 0.0000000000
2 3 1 3 -30.6254347698 0.0000000000
2 3 2 3 61.2508695395 0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 0.2316712333 0.0000000000
2 3 2 4 -0.4633424667 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 -14.2784519661 0.0000000000
3 3 1 2 -0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 7.5945508884 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 171.8512197946 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -23.2567184117 0.0000000000
1 4 1 1 -3.3203500364 0.0000000000
1 4 2 1 1.6601750182 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 0.8669049193 0.0000000000
1 4 2 2 -0.4334524596 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 -0.4633424667 0.0000000000
1 4 2 3 0.2316712333 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 61.2508695395 0.0000000000
1 4 2 4 -30.6254347698 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 1.6601750182 0.0000000000
2 4 2 1 -3.3203500364 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.4334524596 0.0000000000
2 4 2 2 0.8669049193 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 3 0.2316712333 0.0000000000
2 4 2 3 -0.4633424667 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -30.6254347698 0.0000000000
2 4 2 4 61.2508695395 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 7.5945508884 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 -14.2784519661 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 -0.0000000000 0.0000000000
3 4 3 3 -23.2567184117 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 171.8512197946 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 -0.3590487007 0.0000000000
1 1 2 1 0.1795243504 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.0000209855 0.0000000000
1 1 2 2 0.0000104928 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
1 1 1 3 -0.0000976040 0.0000000000
1 1 2 3 0.0000488020 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 1 4 0.0018351917 0.0000000000
1 1 2 4 -0.0009175958 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 0.1795243504 0.0000000000
2 1 2 1 -0.3590487007 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000104928 0.0000000000
2 1 2 2 -0.0000209855 0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
2 1 1 3 0.0000488020 0.0000000000
2 1 2 3 -0.0000976040 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 -0.0009175958 0.0000000000
2 1 2 4 0.0018351917 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 -0.9748387116 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -0.0000701327 0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 0.0039788587 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 0.0005960469 0.0000000000
1 2 1 1 -0.0000209855 0.0000000000
1 2 2 1 0.0000104928 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 -0.3590487007 0.0000000000
1 2 2 2 0.1795243504 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 0.0018351917 0.0000000000
1 2 2 3 -0.0009175958 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 -0.0000976040 0.0000000000
1 2 2 4 0.0000488020 0.0000000000
1 2 3 4 -0.0000000000 0.0000000000
2 2 1 1 0.0000104928 0.0000000000
2 2 2 1 -0.0000209855 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.1795243504 0.0000000000
2 2 2 2 -0.3590487007 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 -0.0009175958 0.0000000000
2 2 2 3 0.0018351917 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.0000488020 0.0000000000
2 2 2 4 -0.0000976040 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 -0.0000701327 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 -0.9748387116 0.0000000000
3 2 1 3 0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 0.0005960469 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 0.0039788587 0.0000000000
1 3 1 1 -0.0000976040 0.0000000000
1 3 2 1 0.0000488020 0.0000000000
1 3 3 1 -0.0000000000 0.0000000000
1 3 1 2 0.0018351917 0.0000000000
1 3 2 2 -0.0009175958 0.0000000000
1 3 3 2 0.0000000000 0.0000000000
1 3 1 3 -0.3424200309 0.0000000000
1 3 2 3 0.1712100155 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0000072137 0.0000000000
1 3 2 4 -0.0000036069 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
2 3 1 1 0.0000488020 0.0000000000
2 3 2 1 -0.0000976040 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 -0.0009175958 0.0000000000
2 3 2 2 0.0018351917 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 0.1712100155 0.0000000000
2 3 2 3 -0.3424200309 0.0000000000
2 3 3 3 0.0000000000 0.0000000000
2 3 1 4 -0.0000036069 0.0000000000
2 3 2 4 0.0000072137 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 0.0039788587 0.0000000000
3 3 1 2 0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 0.0005960469 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -0.9288483290 0.0000000000
3 3 1 4 -0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 0.0000119640 0.0000000000
1 4 1 1 0.0018351917 0.0000000000
1 4 2 1 -0.0009175958 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -0.0000976040 0.0000000000
1 4 2 2 0.0000488020 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 1 3 0.0000072137 0.0000000000
1 4 2 3 -0.0000036069 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 -0.3424200309 0.0000000000
1 4 2 4 0.1712100155 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 -0.0009175958 0.0000000000
2 4 2 1 0.0018351917 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000488020 0.0000000000
2 4 2 2 -0.0000976040 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 -0.0000036069 0.0000000000
2 4 2 3 0.0000072137 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 0.1712100155 0.0000000000
2 4 2 4 -0.3424200309 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 0.0005960469 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 3 2 0.0039788587 0.0000000000
3 4 1 3 -0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 0.0000119640 0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 -0.9288483290 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 0.0204647628 0.0000000000
1 1 2 1 -0.0102323814 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 -0.0102323814 0.0000000000
2 1 2 1 0.0204647628 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 0.2761461743 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 0.0204647628 0.0000000000
1 2 2 2 -0.0102323814 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 -0.0102323814 0.0000000000
2 2 2 2 0.0204647628 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 0.2761461743 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 1.1244172265 0.0000000000
1 3 2 3 -0.5622086132 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 -0.5622086132 0.0000000000
2 3 2 3 1.1244172265 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 3.2626651530 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 1.1244172265 0.0000000000
1 4 2 4 -0.5622086132 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 -0.5622086132 0.0000000000
2 4 2 4 1.1244172265 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 3.2626651530 0.0000000000
Frozen wf part of the piezoelectric tensor
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 0.0907122020 0.0000000000
1 6 2 8 0.0523727142 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 0.0907122020 0.0000000000
2 6 2 8 -0.0523727142 0.0000000000
2 6 3 8 -0.0000000000 0.0000000000
3 6 1 7 0.0491290432 0.0000000000
3 6 2 7 0.0491290432 0.0000000000
3 6 3 7 -0.0631447269 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
Frozen wf part of the Born Effective Charges
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 1 -1.2287767009 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 -0.0000000000 0.0000000000
2 6 1 1 -0.0000000000 0.0000000000
2 6 2 1 -1.2287767009 0.0000000000
2 6 3 1 -0.0000000000 0.0000000000
3 6 1 1 -0.0000000000 0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 -0.7415142290 0.0000000000
1 6 1 2 -1.2287767009 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 -0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 -1.2287767009 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
3 6 1 2 -0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 -0.7415142290 0.0000000000
1 6 1 3 -1.5414005882 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
1 6 3 3 -0.0000000000 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
2 6 2 3 -1.5414005882 0.0000000000
2 6 3 3 -0.0000000000 0.0000000000
3 6 1 3 -0.0000000000 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 3 3 0.2511347803 0.0000000000
1 6 1 4 -1.5414005883 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
1 6 3 4 0.0000000000 0.0000000000
2 6 1 4 -0.0000000000 0.0000000000
2 6 2 4 -1.5414005882 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
3 6 1 4 -0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 3 4 0.2511347803 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 3.3785066745 0.0000000000
1 7 2 7 -2.6712256206 0.0000000000
1 7 3 7 -6.4033728220 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 -2.6712256206 0.0000000000
2 7 2 7 3.3785066745 0.0000000000
2 7 3 7 -6.4033728220 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 -6.4033728220 0.0000000000
3 7 2 7 -6.4033728220 0.0000000000
3 7 3 7 7.3291679376 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 -0.8165380848 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 -0.8165380848 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 3.0248661475 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 -7.5855998869 0.0000000000
1 1 2 7 7.5855998869 0.0000000000
1 1 3 7 -0.0000000000 0.0000000000
1 1 1 8 2.7337747046 0.0000000000
1 1 2 8 4.7350366848 0.0000000000
1 1 3 8 4.3795481367 0.0000000000
2 1 1 7 7.5855998869 0.0000000000
2 1 2 7 -7.5855998869 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 2.7337747046 0.0000000000
2 1 2 8 -4.7350366848 0.0000000000
2 1 3 8 4.3795481367 0.0000000000
3 1 1 7 9.0198866084 0.0000000000
3 1 2 7 9.0198866084 0.0000000000
3 1 3 7 -17.9242195634 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 7.5855998869 0.0000000000
1 2 2 7 -7.5855998869 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 2.7337747046 0.0000000000
1 2 2 8 4.7350366848 0.0000000000
1 2 3 8 -4.3795481367 0.0000000000
2 2 1 7 -7.5855998869 0.0000000000
2 2 2 7 7.5855998869 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 2.7337747046 0.0000000000
2 2 2 8 -4.7350366848 0.0000000000
2 2 3 8 -4.3795481367 0.0000000000
3 2 1 7 9.0198866084 0.0000000000
3 2 2 7 9.0198866084 0.0000000000
3 2 3 7 -17.9242195634 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 -8.2329285367 0.0000000000
1 3 2 7 8.2329285367 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 -2.7337747046 0.0000000000
1 3 2 8 -4.7350366848 0.0000000000
1 3 3 8 4.7532835069 0.0000000000
2 3 1 7 8.2329285367 0.0000000000
2 3 2 7 -8.2329285367 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 -2.7337747046 0.0000000000
2 3 2 8 4.7350366848 0.0000000000
2 3 3 8 4.7532835069 0.0000000000
3 3 1 7 -9.0198866084 0.0000000000
3 3 2 7 -9.0198866084 0.0000000000
3 3 3 7 17.9242195634 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 8.2329285367 0.0000000000
1 4 2 7 -8.2329285367 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 -2.7337747046 0.0000000000
1 4 2 8 -4.7350366848 0.0000000000
1 4 3 8 -4.7532835069 0.0000000000
2 4 1 7 -8.2329285367 0.0000000000
2 4 2 7 8.2329285367 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 -2.7337747046 0.0000000000
2 4 2 8 4.7350366848 0.0000000000
2 4 3 8 -4.7532835069 0.0000000000
3 4 1 7 -9.0198866084 0.0000000000
3 4 2 7 -9.0198866084 0.0000000000
3 4 3 7 17.9242195634 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 1.0903672735 0.0000000000
1 7 2 7 0.3055386247 0.0000000000
1 7 3 7 2.8715292859 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 0.3055386247 0.0000000000
2 7 2 7 1.0903672735 0.0000000000
2 7 3 7 2.8715292859 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 2.8715292859 0.0000000000
3 7 2 7 2.8715292859 0.0000000000
3 7 3 7 -1.9611333755 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 3.0747689942 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 3.0747689942 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 0.3924143244 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 5.0718656797 0.0000000000
1 1 2 7 -5.0718656797 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -1.7841034347 0.0000000000
1 1 2 8 -3.0901577949 0.0000000000
1 1 3 8 -2.9282430155 0.0000000000
2 1 1 7 -5.0718656797 0.0000000000
2 1 2 7 5.0718656797 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 -1.7841034347 0.0000000000
2 1 2 8 3.0901577949 0.0000000000
2 1 3 8 -2.9282430155 0.0000000000
3 1 1 7 -5.5681807011 0.0000000000
3 1 2 7 -5.5681807011 0.0000000000
3 1 3 7 11.3157838225 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 -5.0718656797 0.0000000000
1 2 2 7 5.0718656797 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 -1.7841034347 0.0000000000
1 2 2 8 -3.0901577949 0.0000000000
1 2 3 8 2.9282430155 0.0000000000
2 2 1 7 5.0718656797 0.0000000000
2 2 2 7 -5.0718656797 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -1.7841034347 0.0000000000
2 2 2 8 3.0901577949 0.0000000000
2 2 3 8 2.9282430155 0.0000000000
3 2 1 7 -5.5681807011 0.0000000000
3 2 2 7 -5.5681807011 0.0000000000
3 2 3 7 11.3157838225 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 3.4774240271 0.0000000000
1 3 2 7 -3.4774240271 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 0.9726911475 0.0000000000
1 3 2 8 1.6847504876 0.0000000000
1 3 3 8 -2.0076916981 0.0000000000
2 3 1 7 -3.4774240271 0.0000000000
2 3 2 7 3.4774240271 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.9726911475 0.0000000000
2 3 2 8 -1.6847504876 0.0000000000
2 3 3 8 -2.0076916981 0.0000000000
3 3 1 7 3.2030904259 0.0000000000
3 3 2 7 3.2030904259 0.0000000000
3 3 3 7 -6.1335084714 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 -3.4774240271 0.0000000000
1 4 2 7 3.4774240271 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.9726911475 0.0000000000
1 4 2 8 1.6847504876 0.0000000000
1 4 3 8 2.0076916981 0.0000000000
2 4 1 7 3.4774240271 0.0000000000
2 4 2 7 -3.4774240271 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.9726911475 0.0000000000
2 4 2 8 -1.6847504876 0.0000000000
2 4 3 8 2.0076916981 0.0000000000
3 4 1 7 3.2030904259 0.0000000000
3 4 2 7 3.2030904259 0.0000000000
3 4 3 7 -6.1335084714 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 0.4444839794 0.0000000000
1 7 2 7 -0.6060777810 0.0000000000
1 7 3 7 -0.7407393508 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 -0.6060777810 0.0000000000
2 7 2 7 0.4444839794 0.0000000000
2 7 3 7 -0.7407393508 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 -0.7407393508 0.0000000000
3 7 2 7 -0.7407393508 0.0000000000
3 7 3 7 0.7675852942 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 0.2992571912 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 0.2992571912 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 0.5252808802 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 -1.4576236625 0.0000000000
1 1 2 7 1.4576236625 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 0.5409012368 0.0000000000
1 1 2 8 0.9368684240 0.0000000000
1 1 3 8 0.8415594139 0.0000000000
2 1 1 7 1.4576236625 0.0000000000
2 1 2 7 -1.4576236625 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 0.5409012368 0.0000000000
2 1 2 8 -0.9368684240 0.0000000000
2 1 3 8 0.8415594139 0.0000000000
3 1 1 7 1.3825989571 0.0000000000
3 1 2 7 1.3825989571 0.0000000000
3 1 3 7 -3.5483149897 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 1.4576236625 0.0000000000
1 2 2 7 -1.4576236625 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 0.5409012368 0.0000000000
1 2 2 8 0.9368684240 0.0000000000
1 2 3 8 -0.8415594139 0.0000000000
2 2 1 7 -1.4576236625 0.0000000000
2 2 2 7 1.4576236625 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 0.5409012368 0.0000000000
2 2 2 8 -0.9368684240 0.0000000000
2 2 3 8 -0.8415594139 0.0000000000
3 2 1 7 1.3825989571 0.0000000000
3 2 2 7 1.3825989571 0.0000000000
3 2 3 7 -3.5483149897 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 -1.4070795729 0.0000000000
1 3 2 7 1.4070795729 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 -0.4477113172 0.0000000000
1 3 2 8 -0.7754587485 0.0000000000
1 3 3 8 0.8123777702 0.0000000000
2 3 1 7 1.4070795729 0.0000000000
2 3 2 7 -1.4070795729 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 -0.4477113172 0.0000000000
2 3 2 8 0.7754587485 0.0000000000
2 3 3 8 0.8123777702 0.0000000000
3 3 1 7 -1.4291571207 0.0000000000
3 3 2 7 -1.4291571207 0.0000000000
3 3 3 7 3.1755043786 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 1.4070795729 0.0000000000
1 4 2 7 -1.4070795729 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -0.4477113172 0.0000000000
1 4 2 8 -0.7754587485 0.0000000000
1 4 3 8 -0.8123777702 0.0000000000
2 4 1 7 -1.4070795729 0.0000000000
2 4 2 7 1.4070795729 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 -0.4477113172 0.0000000000
2 4 2 8 0.7754587485 0.0000000000
2 4 3 8 -0.8123777702 0.0000000000
3 4 1 7 -1.4291571207 0.0000000000
3 4 2 7 -1.4291571207 0.0000000000
3 4 3 7 3.1755043786 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 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 -0.4479623600 0.0000000000
1 7 2 7 -0.4982902498 0.0000000000
1 7 3 7 -0.4955281902 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 -0.4982902498 0.0000000000
2 7 2 7 -0.4479623600 0.0000000000
2 7 3 7 -0.4955281902 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 -0.4951051562 0.0000000000
3 7 2 7 -0.4951051562 0.0000000000
3 7 3 7 -0.4492109980 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 0.0287557616 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 0.0287557616 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 0.0251639449 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 0.0373800985 0.0000000000
1 1 2 7 -0.0373800985 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -0.0143291217 0.0000000000
1 1 2 8 -0.0248187669 0.0000000000
1 1 3 8 -0.0215814099 0.0000000000
2 1 1 7 -0.0373800985 0.0000000000
2 1 2 7 0.0373800985 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 -0.0143291217 0.0000000000
2 1 2 8 0.0248187669 0.0000000000
2 1 3 8 -0.0215814099 0.0000000000
3 1 1 7 -0.0419231354 0.0000000000
3 1 2 7 -0.0419231354 0.0000000000
3 1 3 7 0.0872096030 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 -0.0373800985 0.0000000000
1 2 2 7 0.0373800985 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 -0.0143291217 0.0000000000
1 2 2 8 -0.0248187669 0.0000000000
1 2 3 8 0.0215814099 0.0000000000
2 2 1 7 0.0373800985 0.0000000000
2 2 2 7 -0.0373800985 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -0.0143291217 0.0000000000
2 2 2 8 0.0248187669 0.0000000000
2 2 3 8 0.0215814099 0.0000000000
3 2 1 7 -0.0419231354 0.0000000000
3 2 2 7 -0.0419231354 0.0000000000
3 2 3 7 0.0872096030 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 0.0358914158 0.0000000000
1 3 2 7 -0.0358914158 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.0146669931 0.0000000000
1 3 2 8 0.0254039773 0.0000000000
1 3 3 8 -0.0207219186 0.0000000000
2 3 1 7 -0.0358914158 0.0000000000
2 3 2 7 0.0358914158 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 0.0146669931 0.0000000000
2 3 2 8 -0.0254039773 0.0000000000
2 3 3 8 -0.0207219186 0.0000000000
3 3 1 7 0.0461018448 0.0000000000
3 3 2 7 0.0461018448 0.0000000000
3 3 3 7 -0.0855059118 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 -0.0358914158 0.0000000000
1 4 2 7 0.0358914158 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 0.0146669931 0.0000000000
1 4 2 8 0.0254039773 0.0000000000
1 4 3 8 0.0207219186 0.0000000000
2 4 1 7 0.0358914158 0.0000000000
2 4 2 7 -0.0358914158 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.0146669931 0.0000000000
2 4 2 8 -0.0254039773 0.0000000000
2 4 3 8 0.0207219186 0.0000000000
3 4 1 7 0.0461018448 0.0000000000
3 4 2 7 0.0461018448 0.0000000000
3 4 3 7 -0.0855059118 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 13.2676103800 0.0000000000
1 7 2 7 1.1768973766 0.0000000000
1 7 3 7 0.9522905082 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 -0.0000000002 0.0000000000
2 7 1 7 1.1768973766 0.0000000000
2 7 2 7 13.2676103827 0.0000000000
2 7 3 7 0.9522905088 0.0000000000
2 7 1 8 0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000002 0.0000000000
3 7 1 7 0.9522905082 0.0000000000
3 7 2 7 0.9522905088 0.0000000000
3 7 3 7 12.0402882044 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000001 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 5.6736877340 0.0000000000
1 8 2 8 0.0000000001 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 0.0000000001 0.0000000000
2 8 2 8 5.6736877334 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 7 -0.0000000002 0.0000000000
3 8 2 7 0.0000000002 0.0000000000
3 8 3 7 0.0000000001 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 6.0453565025 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 0.1448804815 0.0000000000
1 7 2 7 0.3901397006 0.0000000000
1 7 3 7 -0.0222508720 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 0.3901397006 0.0000000000
2 7 2 7 0.1448804815 0.0000000000
2 7 3 7 -0.0222508720 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 -0.0222508720 0.0000000000
3 7 2 7 -0.0222508720 0.0000000000
3 7 3 7 0.7115571888 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 -0.6121632495 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 -0.6121632495 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 -0.1226296095 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 1.4015401078 0.0000000000
1 7 2 7 1.4015401078 0.0000000000
1 7 3 7 1.4015401078 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 1.4015401078 0.0000000000
2 7 2 7 1.4015401078 0.0000000000
2 7 3 7 1.4015401078 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 1.4015401078 0.0000000000
3 7 2 7 1.4015401078 0.0000000000
3 7 3 7 1.4015401078 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 -11.9456091385 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 -6.1665339660 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 50.7852964914 -0.0000000000
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 0.0000000003 -0.0000000000
1 1 1 7 5.4194472333 0.0000000000
1 1 2 7 -5.4194470873 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -1.9151364110 0.0000000000
1 1 2 8 -3.3173818053 0.0000000000
1 1 3 8 -3.1288190758 0.0000000000
2 1 1 1 5.9727380512 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 3.0832785694 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 -0.0017062503 -0.0000000000
2 1 2 6 0.0000000000 0.0000000000
2 1 3 6 -0.0000000006 -0.0000000000
2 1 1 7 -5.4194472333 0.0000000000
2 1 2 7 5.4194470873 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 -1.9151364110 0.0000000000
2 1 2 8 3.3173818053 0.0000000000
2 1 3 8 -3.1288190987 0.0000000000
3 1 1 1 0.0000000002 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -54.0843509979 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 0.0000000009 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 94.9149265704 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 -0.0000008800 -0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 19.9583094035 -0.0000000000
3 1 1 7 -7.2140670353 0.0000000000
3 1 2 7 -7.2140669047 0.0000000000
3 1 3 7 13.6640400774 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 0.0000000942 0.0000000000
3 1 3 8 0.0000000725 0.0000000000
1 2 1 1 1.0838457201 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 23.6308278568 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 50.7852964896 -0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 0.0000000003 -0.0000000000
1 2 1 7 -5.4194472333 0.0000000000
1 2 2 7 5.4194470873 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 -1.9151364110 0.0000000000
1 2 2 8 -3.3173818053 0.0000000000
1 2 3 8 3.1288190758 0.0000000000
2 2 1 1 -0.5419117803 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 -11.8153699419 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 -0.0017062502 -0.0000000000
2 2 2 6 0.0000000000 0.0000000000
2 2 3 6 -0.0000000004 -0.0000000000
2 2 1 7 5.4194472333 0.0000000000
2 2 2 7 -5.4194470873 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -1.9151364110 0.0000000000
2 2 2 8 3.3173818053 0.0000000000
2 2 3 8 3.1288190987 0.0000000000
3 2 1 1 0.0000000002 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 22.2574611876 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 -0.0000000012 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -50.2766950850 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 0.0000008815 -0.0000000000
3 2 2 6 0.0000000000 0.0000000000
3 2 3 6 19.9583094035 -0.0000000000
3 2 1 7 -7.2140670353 0.0000000000
3 2 2 7 -7.2140669047 0.0000000000
3 2 3 7 13.6640400774 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 -0.0000000942 0.0000000000
3 2 3 8 0.0000000725 0.0000000000
1 3 1 1 -3.8093981362 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 -91.7437944446 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 -8.1960909508 -0.0000000000
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 0.0000000001 -0.0000000000
1 3 1 7 3.2075855917 0.0000000000
1 3 2 7 -3.2075854535 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 1.1829889196 0.0000000000
1 3 2 8 2.0489120547 0.0000000000
1 3 3 8 -1.8518626355 0.0000000000
2 3 1 1 1.9046946024 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 45.8718814625 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 -0.0005521597 -0.0000000000
2 3 2 6 0.0000000000 0.0000000000
2 3 3 6 -0.0000000009 -0.0000000000
2 3 1 7 -3.2075855917 0.0000000000
2 3 2 7 3.2075854535 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 1.1829889196 0.0000000000
2 3 2 8 -2.0489120547 0.0000000000
2 3 3 8 -1.8518626282 0.0000000000
3 3 1 1 0.0000000003 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 61.3273222251 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 -0.0000000017 0.0000000000
3 3 2 3 0.0000000000 0.0000000000
3 3 3 3 -326.4078597871 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 0.0000006887 -0.0000000000
3 3 2 6 0.0000000000 0.0000000000
3 3 3 6 -17.7263548154 -0.0000000000
3 3 1 7 4.5080758217 0.0000000000
3 3 2 7 4.5080756004 0.0000000000
3 3 3 7 -8.5465658670 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000007386 0.0000000000
3 3 3 8 -0.0000000731 0.0000000000
1 4 1 1 10.7758786922 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 1.8966199563 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 -8.1960909518 -0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 0.0000000001 -0.0000000000
1 4 1 7 -3.2075855917 0.0000000000
1 4 2 7 3.2075854535 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 1.1829889196 0.0000000000
1 4 2 8 2.0489120547 0.0000000000
1 4 3 8 1.8518626355 0.0000000000
2 4 1 1 -5.3879151934 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 -0.9483138742 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 -0.0005521598 -0.0000000000
2 4 2 6 0.0000000000 0.0000000000
2 4 3 6 0.0000000005 -0.0000000000
2 4 1 7 3.2075855917 0.0000000000
2 4 2 7 -3.2075854535 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 1.1829889196 0.0000000000
2 4 2 8 -2.0489120547 0.0000000000
2 4 3 8 1.8518626282 0.0000000000
3 4 1 1 -0.0000000003 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -40.3575772835 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 0.0000000018 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 86.2548874692 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 -0.0000006891 -0.0000000000
3 4 2 6 0.0000000000 0.0000000000
3 4 3 6 -17.7263548154 -0.0000000000
3 4 1 7 4.5080758217 0.0000000000
3 4 2 7 4.5080756004 0.0000000000
3 4 3 7 -8.5465658670 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000007386 0.0000000000
3 4 3 8 -0.0000000731 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 1.8254832645 -0.0000000000
1 7 1 7 -6.8620138675 0.0000000000
1 7 2 7 0.7954926381 0.0000000000
1 7 3 7 2.2442601000 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000740 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 0.0000000003 -0.0000000000
2 7 2 6 0.0000000000 0.0000000000
2 7 3 6 1.8254832645 -0.0000000000
2 7 1 7 0.7954926673 0.0000000000
2 7 2 7 -6.8620137583 0.0000000000
2 7 3 7 2.2442601000 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 -0.0000000000 0.0000000000
2 7 3 8 0.0000000856 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 0.0000000001 -0.0000000000
3 7 2 6 0.0000000000 0.0000000000
3 7 3 6 -4.3260399768 -0.0000000000
3 7 1 7 2.1465906069 0.0000000000
3 7 2 7 2.1465905571 0.0000000000
3 7 3 7 -8.0472999555 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 0.0000000670 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 6.3938723728 -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 -2.0941425428 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 3.6910012117 -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 -2.0941456635 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 0.0000000002 -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 -3.8288313078 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 -3.0438440360 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 0.9621267171 -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 -61.9346287613 0.0000000000
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 -0.0000000008 -0.0000000000
1 1 1 7 -2.6363748290 0.0000000000
1 1 2 7 2.6363747525 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 0.9522765122 0.0000000000
1 1 2 8 1.6496888907 0.0000000000
1 1 3 8 1.5220215491 0.0000000000
2 1 1 1 1.5220011044 -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 -0.4810747824 -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 0.0021420860 -0.0000000000
2 1 2 6 0.0000000000 0.0000000000
2 1 3 6 0.0000000011 0.0000000000
2 1 1 7 2.6363748290 0.0000000000
2 1 2 7 -2.6363747525 0.0000000000
2 1 3 7 -0.0000000000 0.0000000000
2 1 1 8 0.9522765122 0.0000000000
2 1 2 8 -1.6496888907 0.0000000000
2 1 3 8 1.5220215576 0.0000000000
3 1 1 1 -0.0000000005 -0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -6.4711605630 -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 0.0000000001 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -22.5174438651 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 0.0000000397 0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 -23.3708252903 0.0000000000
3 1 1 7 3.6167262667 0.0000000000
3 1 2 7 3.6167262151 0.0000000000
3 1 3 7 -6.3275326442 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 -0.0000000929 0.0000000000
3 1 3 8 -0.0000000285 0.0000000000
1 2 1 1 -0.5127876498 -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 -10.8386904037 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 -61.9346287587 0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 -0.0000000004 0.0000000000
1 2 1 7 2.6363748290 0.0000000000
1 2 2 7 -2.6363747525 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 0.9522765122 0.0000000000
1 2 2 8 1.6496888907 0.0000000000
1 2 3 8 -1.5220215491 0.0000000000
2 2 1 1 0.2563825201 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 5.4192886868 -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 0.0021420852 0.0000000000
2 2 2 6 0.0000000000 0.0000000000
2 2 3 6 0.0000000008 -0.0000000000
2 2 1 7 -2.6363748290 0.0000000000
2 2 2 7 2.6363747525 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 0.9522765122 0.0000000000
2 2 2 8 -1.6496888907 0.0000000000
2 2 3 8 -1.5220215576 0.0000000000
3 2 1 1 -0.0000000003 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 1.3694024915 -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 0.0000000006 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 1.7785999205 -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 -0.0000000425 0.0000000000
3 2 2 6 0.0000000000 0.0000000000
3 2 3 6 -23.3708252904 0.0000000000
3 2 1 7 3.6167262667 0.0000000000
3 2 2 7 3.6167262151 0.0000000000
3 2 3 7 -6.3275326442 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 0.0000000929 0.0000000000
3 2 3 8 -0.0000000285 0.0000000000
1 3 1 1 -0.7719435837 -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 -18.7111170737 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 -63.5926887722 -0.0000000000
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 -0.0000000002 -0.0000000000
1 3 1 7 0.5331548007 0.0000000000
1 3 2 7 -0.5331547880 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.1240359349 0.0000000000
1 3 2 8 0.2149803708 0.0000000000
1 3 3 8 -0.3078232522 0.0000000000
2 3 1 1 0.3859709080 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 9.3555356861 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 0.0015006556 0.0000000000
2 3 2 6 0.0000000000 0.0000000000
2 3 3 6 0.0000000005 0.0000000000
2 3 1 7 -0.5331548007 0.0000000000
2 3 2 7 0.5331547880 0.0000000000
2 3 3 7 0.0000000000 0.0000000000
2 3 1 8 0.1240359349 0.0000000000
2 3 2 8 -0.2149803708 0.0000000000
2 3 3 8 -0.3078232646 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 1.8274016916 -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 -33.1463999733 -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 -0.0000000138 0.0000000000
3 3 2 6 0.0000000000 0.0000000000
3 3 3 6 -22.7284826174 0.0000000000
3 3 1 7 0.2365644971 0.0000000000
3 3 2 7 0.2365645070 0.0000000000
3 3 3 7 -1.0185263083 0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 -0.0000000311 0.0000000000
3 3 3 8 0.0000000006 0.0000000000
1 4 1 1 -0.2119834743 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 -0.1877784509 -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 -63.5926887735 -0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 -0.0000000001 -0.0000000000
1 4 1 7 -0.5331548007 0.0000000000
1 4 2 7 0.5331547880 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.1240359349 0.0000000000
1 4 2 8 0.2149803708 0.0000000000
1 4 3 8 0.3078232522 0.0000000000
2 4 1 1 0.1060152520 -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 0.0938894340 -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 0.0015006557 0.0000000000
2 4 2 6 0.0000000000 0.0000000000
2 4 3 6 0.0000000002 -0.0000000000
2 4 1 7 0.5331548007 0.0000000000
2 4 2 7 -0.5331547880 0.0000000000
2 4 3 7 -0.0000000000 0.0000000000
2 4 1 8 0.1240359349 0.0000000000
2 4 2 8 -0.2149803708 0.0000000000
2 4 3 8 0.3078232646 0.0000000000
3 4 1 1 -0.0000000001 -0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -3.0367816126 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 -0.0000000002 -0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 -5.3828150119 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 0.0000000136 0.0000000000
3 4 2 6 0.0000000000 0.0000000000
3 4 3 6 -22.7284826174 0.0000000000
3 4 1 7 0.2365644971 0.0000000000
3 4 2 7 0.2365645070 0.0000000000
3 4 3 7 -1.0185263083 0.0000000000
3 4 1 8 -0.0000000000 0.0000000000
3 4 2 8 0.0000000311 0.0000000000
3 4 3 8 0.0000000006 0.0000000000
1 6 1 1 -11.0786612393 -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 -71.9927014625 -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 -1110.9911443107 -0.0000000000
1 6 2 6 0.0000000000 0.0000000000
1 6 3 6 -0.0000000002 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 5.1302503294 0.0000000000
1 6 2 8 2.9624308980 0.0000000000
1 6 3 8 0.0000000000 0.0000000000
2 6 1 1 0.0002859178 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 -0.0002862097 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 -555.4778256782 0.0000000000
2 6 2 6 0.0000000000 0.0000000000
2 6 3 6 0.0000000044 -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 5.1302503294 0.0000000000
2 6 2 8 -2.9624308980 0.0000000000
2 6 3 8 0.0000000000 0.0000000000
3 6 1 1 -0.0000000002 -0.0000000000
3 6 2 1 0.0000000000 0.0000000000
3 6 3 1 -3.3850292361 -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 -0.0000000001 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 3 3 -42.2336904462 -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 -0.0000000001 -0.0000000000
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 -92.8716964963 0.0000000000
3 6 1 7 1.9463107227 0.0000000000
3 6 2 7 1.9463106969 0.0000000000
3 6 3 7 -3.0032198874 0.0000000000
3 6 1 8 0.0000000000 0.0000000000
3 6 2 8 -0.0000000000 0.0000000000
3 6 3 8 -0.0000000109 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 0.1604885245 0.0000000000
1 7 1 7 -8.9509344913 0.0000000000
1 7 2 7 -0.2381014066 0.0000000000
1 7 3 7 -0.2589969729 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 -0.0000000502 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 -0.0000000004 0.0000000000
2 7 2 6 0.0000000000 0.0000000000
2 7 3 6 0.1604885245 0.0000000000
2 7 1 7 -0.2381014106 0.0000000000
2 7 2 7 -8.9509344438 0.0000000000
2 7 3 7 -0.2589969729 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 -0.0000000000 0.0000000000
2 7 3 8 -0.0000000480 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 -0.0000000003 0.0000000000
3 7 2 6 0.0000000000 0.0000000000
3 7 3 6 1.2197272589 0.0000000000
3 7 1 7 -0.1779934966 0.0000000000
3 7 2 7 -0.1779934957 0.0000000000
3 7 3 7 -8.6104609239 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 -0.0000000419 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 -1.0644735215 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 -4.7105912193 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 -0.6133732765 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 -4.7105974300 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 -0.0000000002 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 -4.3562826450 0.0000000000
PAW: Non-stationary WF-overlap part of the 2nd-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -0.4419345413 -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 -0.2032694402 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 0.0697919450 -0.0000000000
1 1 2 6 0.0000000000 0.0000000000
1 1 3 6 -0.0000000000 -0.0000000000
1 1 1 7 0.3130961822 0.0000000000
1 1 2 7 -0.3130961846 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -0.1141789685 0.0000000000
1 1 2 8 -0.1978149131 0.0000000000
1 1 3 8 -0.1807850230 0.0000000000
2 1 1 1 0.2209141924 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 0.1016334491 -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 -0.0010292999 -0.0000000000
2 1 2 6 0.0000000000 0.0000000000
2 1 3 6 0.0000000000 0.0000000000
2 1 1 7 -0.3130961822 0.0000000000
2 1 2 7 0.3130961846 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 -0.1141789685 0.0000000000
2 1 2 8 0.1978149131 0.0000000000
2 1 3 8 -0.1807850230 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -2.1196153830 -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 3.2664283461 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 -0.0000000021 -0.0000000000
3 1 2 6 0.0000000000 0.0000000000
3 1 3 6 0.0277147376 -0.0000000000
3 1 1 7 -0.4021277202 0.0000000000
3 1 2 7 -0.4021277199 0.0000000000
3 1 3 7 0.6785384844 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 -0.0000000016 0.0000000000
3 1 3 8 -0.0000000005 0.0000000000
1 2 1 1 0.0185425709 -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 0.8561307490 -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 0.0697919450 -0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 -0.0000000000 0.0000000000
1 2 1 7 -0.3130961822 0.0000000000
1 2 2 7 0.3130961846 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 -0.1141789685 0.0000000000
1 2 2 8 -0.1978149131 0.0000000000
1 2 3 8 0.1807850230 0.0000000000
2 2 1 1 -0.0092690246 -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 -0.4280133193 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 -0.0010292999 0.0000000000
2 2 2 6 0.0000000000 0.0000000000
2 2 3 6 0.0000000000 -0.0000000000
2 2 1 7 0.3130961822 0.0000000000
2 2 2 7 -0.3130961846 0.0000000000
2 2 3 7 0.0000000000 0.0000000000
2 2 1 8 -0.1141789685 0.0000000000
2 2 2 8 0.1978149131 0.0000000000
2 2 3 8 0.1807850230 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 1.0223642123 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 -1.5138491448 -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 0.0000000021 0.0000000000
3 2 2 6 0.0000000000 0.0000000000
3 2 3 6 0.0277147376 -0.0000000000
3 2 1 7 -0.4021277202 0.0000000000
3 2 2 7 -0.4021277199 0.0000000000
3 2 3 7 0.6785384844 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 0.0000000016 0.0000000000
3 2 3 8 -0.0000000005 0.0000000000
1 3 1 1 -0.8263346212 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 -13.7442477474 -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 -0.2030485783 0.0000000000
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 0.0000000000 -0.0000000000
1 3 1 7 1.4720458193 0.0000000000
1 3 2 7 -1.4720458267 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 0.5031040926 0.0000000000
1 3 2 8 0.8713647795 0.0000000000
1 3 3 8 -0.8499336656 0.0000000000
2 3 1 1 0.4131715535 -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 6.8721231985 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 -0.0003613869 0.0000000000
2 3 2 6 0.0000000000 0.0000000000
2 3 3 6 0.0000000000 0.0000000000
2 3 1 7 -1.4720458193 0.0000000000
2 3 2 7 1.4720458267 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 0.5031040926 0.0000000000
2 3 2 8 -0.8713647795 0.0000000000
2 3 3 8 -0.8499336734 0.0000000000
3 3 1 1 -0.0000000000 -0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 12.5089667801 -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 -45.9662239482 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 0.0000000165 -0.0000000000
3 3 2 6 0.0000000000 0.0000000000
3 3 3 6 -1.7790783428 0.0000000000
3 3 1 7 1.7091750824 0.0000000000
3 3 2 7 1.7091751113 0.0000000000
3 3 3 7 -3.1645993882 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 0.0000000363 0.0000000000
3 3 3 8 0.0000000053 0.0000000000
1 4 1 1 3.0843722203 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 0.2553896097 -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 -0.2030485784 0.0000000000
1 4 2 6 0.0000000000 0.0000000000
1 4 3 6 0.0000000000 0.0000000000
1 4 1 7 -1.4720458193 0.0000000000
1 4 2 7 1.4720458267 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 0.5031040926 0.0000000000
1 4 2 8 0.8713647795 0.0000000000
1 4 3 8 0.8499336656 0.0000000000
2 4 1 1 -1.5421942533 -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 -0.1276901944 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 -0.0003613869 0.0000000000
2 4 2 6 0.0000000000 0.0000000000
2 4 3 6 -0.0000000001 -0.0000000000
2 4 1 7 1.4720458193 0.0000000000
2 4 2 7 -1.4720458267 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 0.5031040926 0.0000000000
2 4 2 8 -0.8713647795 0.0000000000
2 4 3 8 0.8499336734 0.0000000000
3 4 1 1 -0.0000000000 -0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 3 1 -6.6173655356 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 -0.0000000001 -0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 11.7308779563 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 -0.0000000166 0.0000000000
3 4 2 6 0.0000000000 0.0000000000
3 4 3 6 -1.7790783428 0.0000000000
3 4 1 7 1.7091750824 0.0000000000
3 4 2 7 1.7091751113 0.0000000000
3 4 3 7 -3.1645993882 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 -0.0000000363 0.0000000000
3 4 3 8 0.0000000053 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 -0.0397929252 0.0000000000
1 7 1 7 0.3825138494 0.0000000000
1 7 2 7 0.7953877515 0.0000000000
1 7 3 7 0.8165955890 0.0000000000
1 7 1 8 -0.0000000000 0.0000000000
1 7 2 8 -0.0000000000 0.0000000000
1 7 3 8 0.0000000043 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 -0.0397929252 0.0000000000
2 7 1 7 0.7953877403 0.0000000000
2 7 2 7 0.3825138378 0.0000000000
2 7 3 7 0.8165955890 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 0.0000000000 0.0000000000
2 7 3 8 0.0000000038 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 0.1034352520 0.0000000000
3 7 1 7 0.8332535071 0.0000000000
3 7 2 7 0.8332535208 0.0000000000
3 7 3 7 0.2284273462 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 0.0000000000 0.0000000000
3 7 3 8 0.0000000044 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 -0.1971659266 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 -0.1329994269 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 -0.1151977301 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 -0.1330021941 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 -0.2065786466 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 5.9174334059 0.0000000000
1 1 2 1 -2.9587167029 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0599859002 -0.0000000000
1 1 2 2 -0.0299929501 0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 1 3 -0.2998922195 -0.0000000000
1 1 2 3 0.1499461098 0.0000000000
1 1 3 3 0.0000000000 -0.0000000000
1 1 1 4 -5.5386211044 0.0000000000
1 1 2 4 2.7693105522 -0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 1 6 -12.3083170255 0.0000000000
1 1 2 6 -0.0000000000 0.0000000000
1 1 3 6 -0.0000000000 0.0000000000
1 1 1 7 -0.8378091846 0.0000000000
1 1 2 7 0.8378092518 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 0.3992045177 0.0000000000
1 1 2 8 0.6914207194 0.0000000000
1 1 3 8 0.4837005754 0.0000000000
2 1 1 1 -2.9587167029 0.0000000000
2 1 2 1 5.9174334059 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0299929501 0.0000000000
2 1 2 2 0.0599859002 -0.0000000000
2 1 3 2 0.0000000000 -0.0000000000
2 1 1 3 0.1499461098 0.0000000000
2 1 2 3 -0.2998922195 -0.0000000000
2 1 3 3 0.0000000000 -0.0000000000
2 1 1 4 2.7693105522 -0.0000000000
2 1 2 4 -5.5386211044 -0.0000000000
2 1 3 4 -0.0000000000 0.0000000000
2 1 1 6 0.0000000000 0.0000000000
2 1 2 6 -12.3083170254 0.0000000000
2 1 3 6 0.0000000000 0.0000000000
2 1 1 7 0.8378091847 0.0000000000
2 1 2 7 -0.8378092518 0.0000000000
2 1 3 7 0.0000000000 0.0000000000
2 1 1 8 0.3992045177 0.0000000000
2 1 2 8 -0.6914207193 0.0000000000
2 1 3 8 0.4837005611 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 16.2756418579 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -2.7558614784 -0.0000000000
3 1 1 3 0.0000000000 -0.0000000000
3 1 2 3 0.0000000000 -0.0000000000
3 1 3 3 -8.1253364033 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 -0.0000000000 0.0000000000
3 1 3 4 -5.2606235966 0.0000000000
3 1 1 6 -0.0000000000 0.0000000000
3 1 2 6 -0.0000000000 0.0000000000
3 1 3 6 -4.1263153782 0.0000000000
3 1 1 7 0.7929132403 0.0000000000
3 1 2 7 0.7929133196 0.0000000000
3 1 3 7 -2.0544952100 0.0000000000
3 1 1 8 -0.0000000000 0.0000000000
3 1 2 8 -0.0000000003 0.0000000000
3 1 3 8 0.0000000435 0.0000000000
1 2 1 1 0.0599859002 0.0000000000
1 2 2 1 -0.0299929501 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 5.9174334059 0.0000000000
1 2 2 2 -2.9587167029 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -5.5386211044 0.0000000000
1 2 2 3 2.7693105522 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 -0.2998922195 -0.0000000000
1 2 2 4 0.1499461098 0.0000000000
1 2 3 4 -0.0000000000 -0.0000000000
1 2 1 6 -12.3083170254 0.0000000000
1 2 2 6 0.0000000000 0.0000000000
1 2 3 6 -0.0000000000 0.0000000000
1 2 1 7 0.8378091847 0.0000000000
1 2 2 7 -0.8378092518 0.0000000000
1 2 3 7 0.0000000000 0.0000000000
1 2 1 8 0.3992045177 0.0000000000
1 2 2 8 0.6914207194 0.0000000000
1 2 3 8 -0.4837005755 0.0000000000
2 2 1 1 -0.0299929501 -0.0000000000
2 2 2 1 0.0599859002 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -2.9587167029 0.0000000000
2 2 2 2 5.9174334059 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 2.7693105522 0.0000000000
2 2 2 3 -5.5386211044 -0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 0.1499461098 0.0000000000
2 2 2 4 -0.2998922195 -0.0000000000
2 2 3 4 -0.0000000000 -0.0000000000
2 2 1 6 0.0000000000 0.0000000000
2 2 2 6 -12.3083170254 0.0000000000
2 2 3 6 0.0000000000 0.0000000000
2 2 1 7 -0.8378091846 0.0000000000
2 2 2 7 0.8378092518 0.0000000000
2 2 3 7 -0.0000000000 0.0000000000
2 2 1 8 0.3992045177 0.0000000000
2 2 2 8 -0.6914207194 0.0000000000
2 2 3 8 -0.4837005611 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -2.7558614784 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 16.2756418579 0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -5.2606235966 0.0000000000
3 2 1 4 -0.0000000000 -0.0000000000
3 2 2 4 -0.0000000000 -0.0000000000
3 2 3 4 -8.1253364033 0.0000000000
3 2 1 6 -0.0000000000 0.0000000000
3 2 2 6 0.0000000000 0.0000000000
3 2 3 6 -4.1263153782 0.0000000000
3 2 1 7 0.7929132403 0.0000000000
3 2 2 7 0.7929133196 0.0000000000
3 2 3 7 -2.0544952100 0.0000000000
3 2 1 8 -0.0000000000 0.0000000000
3 2 2 8 0.0000000003 0.0000000000
3 2 3 8 0.0000000435 0.0000000000
1 3 1 1 -0.2998917556 0.0000000000
1 3 2 1 0.1499458778 -0.0000000000
1 3 3 1 0.0000000000 0.0000000000
1 3 1 2 -5.5386212317 -0.0000000000
1 3 2 2 2.7693106159 -0.0000000000
1 3 3 2 -0.0000000000 -0.0000000000
1 3 1 3 5.0136893754 0.0000000000
1 3 2 3 -2.5068446877 0.0000000000
1 3 3 3 -0.0000000000 0.0000000000
1 3 1 4 0.1346770607 0.0000000000
1 3 2 4 -0.0673385304 0.0000000000
1 3 3 4 0.0000000000 0.0000000000
1 3 1 6 -73.5332288907 0.0000000000
1 3 2 6 0.0000000000 0.0000000000
1 3 3 6 -0.0000000000 0.0000000000
1 3 1 7 -0.9139064550 0.0000000000
1 3 2 7 0.9139065984 0.0000000000
1 3 3 7 0.0000000000 0.0000000000
1 3 1 8 -0.3839989340 0.0000000000
1 3 2 8 -0.6650837635 0.0000000000
1 3 3 8 0.5276281070 0.0000000000
2 3 1 1 0.1499458778 -0.0000000000
2 3 2 1 -0.2998917556 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 2.7693106159 -0.0000000000
2 3 2 2 -5.5386212317 0.0000000000
2 3 3 2 0.0000000000 -0.0000000000
2 3 1 3 -2.5068446877 0.0000000000
2 3 2 3 5.0136893754 0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 -0.0673385304 0.0000000000
2 3 2 4 0.1346770607 0.0000000000
2 3 3 4 -0.0000000000 0.0000000000
2 3 1 6 0.0000000000 0.0000000000
2 3 2 6 -73.5332288906 0.0000000000
2 3 3 6 0.0000000000 0.0000000000
2 3 1 7 0.9139064550 0.0000000000
2 3 2 7 -0.9139065984 0.0000000000
2 3 3 7 -0.0000000000 0.0000000000
2 3 1 8 -0.3839989340 0.0000000000
2 3 2 8 0.6650837635 0.0000000000
2 3 3 8 0.5276280941 0.0000000000
3 3 1 1 0.0000000000 0.0000000000
3 3 2 1 0.0000000000 0.0000000000
3 3 3 1 -8.1255567579 0.0000000000
3 3 1 2 -0.0000000000 -0.0000000000
3 3 2 2 0.0000000000 -0.0000000000
3 3 3 2 -5.2606235966 -0.0000000000
3 3 1 3 -0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 14.9504093461 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 -0.0000000000 0.0000000000
3 3 3 4 -1.7705269393 0.0000000000
3 3 1 6 -0.0000000000 0.0000000000
3 3 2 6 -0.0000000000 0.0000000000
3 3 3 6 -41.9827809953 0.0000000000
3 3 1 7 -0.7460360572 0.0000000000
3 3 2 7 -0.7460362397 0.0000000000
3 3 3 7 2.1510179954 0.0000000000
3 3 1 8 0.0000000000 0.0000000000
3 3 2 8 -0.0000007334 0.0000000000
3 3 3 8 -0.0000000672 0.0000000000
1 4 1 1 -5.5386212317 -0.0000000000
1 4 2 1 2.7693106159 0.0000000000
1 4 3 1 0.0000000000 -0.0000000000
1 4 1 2 -0.2998917556 0.0000000000
1 4 2 2 0.1499458778 -0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 0.1346770607 -0.0000000000
1 4 2 3 -0.0673385304 -0.0000000000
1 4 3 3 0.0000000000 -0.0000000000
1 4 1 4 5.0136893754 0.0000000000
1 4 2 4 -2.5068446877 0.0000000000
1 4 3 4 -0.0000000000 0.0000000000
1 4 1 6 -73.5332288907 0.0000000000
1 4 2 6 -0.0000000000 0.0000000000
1 4 3 6 -0.0000000000 0.0000000000
1 4 1 7 0.9139064550 0.0000000000
1 4 2 7 -0.9139065984 0.0000000000
1 4 3 7 -0.0000000000 0.0000000000
1 4 1 8 -0.3839989340 0.0000000000
1 4 2 8 -0.6650837634 0.0000000000
1 4 3 8 -0.5276281070 0.0000000000
2 4 1 1 2.7693106159 0.0000000000
2 4 2 1 -5.5386212317 0.0000000000
2 4 3 1 -0.0000000000 -0.0000000000
2 4 1 2 0.1499458778 -0.0000000000
2 4 2 2 -0.2998917556 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 -0.0673385304 -0.0000000000
2 4 2 3 0.1346770607 -0.0000000000
2 4 3 3 -0.0000000000 -0.0000000000
2 4 1 4 -2.5068446877 0.0000000000
2 4 2 4 5.0136893754 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
2 4 1 6 0.0000000000 0.0000000000
2 4 2 6 -73.5332288906 0.0000000000
2 4 3 6 0.0000000000 0.0000000000
2 4 1 7 -0.9139064550 0.0000000000
2 4 2 7 0.9139065984 0.0000000000
2 4 3 7 0.0000000000 0.0000000000
2 4 1 8 -0.3839989340 0.0000000000
2 4 2 8 0.6650837634 0.0000000000
2 4 3 8 -0.5276280941 0.0000000000
3 4 1 1 0.0000000000 -0.0000000000
3 4 2 1 -0.0000000000 -0.0000000000
3 4 3 1 -5.2606235966 -0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -8.1255567579 -0.0000000000
3 4 1 3 0.0000000000 -0.0000000000
3 4 2 3 -0.0000000000 -0.0000000000
3 4 3 3 -1.7705269393 -0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
3 4 3 4 14.9504093461 0.0000000000
3 4 1 6 0.0000000000 0.0000000000
3 4 2 6 0.0000000000 0.0000000000
3 4 3 6 -41.9827809953 0.0000000000
3 4 1 7 -0.7460360572 0.0000000000
3 4 2 7 -0.7460362397 0.0000000000
3 4 3 7 2.1510179954 0.0000000000
3 4 1 8 0.0000000000 0.0000000000
3 4 2 8 0.0000007333 0.0000000000
3 4 3 8 -0.0000000672 0.0000000000
1 6 1 1 -12.3078774826 0.0000000000
1 6 2 1 0.0000000000 0.0000000000
1 6 3 1 -0.0000000000 0.0000000000
1 6 1 2 -12.3078774826 0.0000000000
1 6 2 2 0.0000000000 0.0000000000
1 6 3 2 -0.0000000000 0.0000000000
1 6 1 3 -73.5336654713 0.0000000000
1 6 2 3 0.0000000000 0.0000000000
1 6 3 3 -0.0000000000 0.0000000000
1 6 1 4 -73.5336654713 0.0000000000
1 6 2 4 0.0000000000 0.0000000000
1 6 3 4 0.0000000000 0.0000000000
1 6 1 6 -1111.0029752954 0.0000000000
1 6 2 6 -555.5014876477 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 5.2209625313 0.0000000000
1 6 2 8 3.0148036122 0.0000000000
1 6 3 8 -0.0000000000 0.0000000000
2 6 1 1 -0.0000000000 0.0000000000
2 6 2 1 -12.3078774826 0.0000000000
2 6 3 1 -0.0000000000 0.0000000000
2 6 1 2 0.0000000000 0.0000000000
2 6 2 2 -12.3078774826 0.0000000000
2 6 3 2 0.0000000000 0.0000000000
2 6 1 3 0.0000000000 0.0000000000
2 6 2 3 -73.5336654713 0.0000000000
2 6 3 3 -0.0000000000 0.0000000000
2 6 1 4 -0.0000000000 0.0000000000
2 6 2 4 -73.5336654712 0.0000000000
2 6 3 4 0.0000000000 0.0000000000
2 6 1 6 -555.5014876477 0.0000000000
2 6 2 6 -1111.0029752954 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 5.2209625313 0.0000000000
2 6 2 8 -3.0148036122 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 -4.1264294216 0.0000000000
3 6 1 2 -0.0000000000 0.0000000000
3 6 2 2 0.0000000000 0.0000000000
3 6 3 2 -4.1264294216 0.0000000000
3 6 1 3 -0.0000000000 0.0000000000
3 6 2 3 0.0000000000 0.0000000000
3 6 3 3 -41.9826683306 0.0000000000
3 6 1 4 -0.0000000000 0.0000000000
3 6 2 4 0.0000000000 0.0000000000
3 6 3 4 -41.9826683306 0.0000000000
3 6 1 6 0.0000000000 0.0000000000
3 6 2 6 0.0000000000 0.0000000000
3 6 3 6 -92.8716964963 0.0000000000
3 6 1 7 1.9954397659 0.0000000000
3 6 2 7 1.9954397401 0.0000000000
3 6 3 7 -3.0663646144 0.0000000000
3 6 1 8 0.0000000000 0.0000000000
3 6 2 8 -0.0000000000 0.0000000000
3 6 3 8 -0.0000000109 0.0000000000
1 7 1 6 -0.0000000001 0.0000000000
1 7 3 6 1.9953079069 0.0000000000
1 7 1 7 3.8489920273 0.0000000000
1 7 2 7 0.8513011414 0.0000000000
1 7 3 7 0.3653273831 0.0000000000
1 7 1 8 0.0000000000 0.0000000000
1 7 2 8 0.0000000000 0.0000000000
1 7 3 8 0.0000000278 0.0000000000
2 7 1 6 -0.0000000002 0.0000000000
2 7 3 6 1.9953079070 0.0000000000
2 7 1 7 0.8513011554 0.0000000000
2 7 2 7 3.8489921751 0.0000000000
2 7 3 7 0.3653273836 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 -0.0000000000 0.0000000000
2 7 3 8 0.0000000415 0.0000000000
3 7 1 6 -0.0000000002 0.0000000000
3 7 3 6 -3.0660221927 0.0000000000
3 7 1 7 0.3657423185 0.0000000000
3 7 2 7 0.3657422838 0.0000000000
3 7 3 7 3.4104608261 0.0000000000
3 7 1 8 0.0000000000 0.0000000000
3 7 2 8 -0.0000000000 0.0000000000
3 7 3 8 0.0000000295 0.0000000000
1 8 1 6 5.2229451266 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 0.7100351577 0.0000000000
1 8 2 8 0.0000000001 0.0000000000
1 8 3 8 0.0000000000 0.0000000000
2 8 1 6 3.0148029193 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 0.0000000001 0.0000000000
2 8 2 8 0.7100230584 0.0000000000
2 8 3 8 0.0000000000 0.0000000000
3 8 1 6 0.0000000000 0.0000000000
3 8 3 6 -0.0000000000 0.0000000000
3 8 1 7 -0.0000000002 0.0000000000
3 8 2 7 0.0000000002 0.0000000000
3 8 3 7 0.0000000001 0.0000000000
3 8 1 8 0.0000000000 0.0000000000
3 8 2 8 0.0000000000 0.0000000000
3 8 3 8 1.4987595905 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 0.1016702159 0.0000000000
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 0.0010554210 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 -0.0000000000 0.0000000000
1 1 1 3 -0.0052764493 0.0000000000
1 1 2 3 0.0000000000 0.0000000000
1 1 3 3 -0.0000000000 0.0000000000
1 1 1 4 -0.0974491877 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 0.1016702159 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.0010554210 0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
2 1 1 3 0.0000000000 0.0000000000
2 1 2 3 -0.0052764493 0.0000000000
2 1 3 3 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 2 4 -0.0974491877 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 0.1070808372 0.0000000000
3 1 1 2 -0.0000000000 0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -0.0182817010 0.0000000000
3 1 1 3 -0.0000000000 0.0000000000
3 1 2 3 0.0000000000 0.0000000000
3 1 3 3 -0.0539014649 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 3 4 -0.0348976712 0.0000000000
1 2 1 1 0.0010554210 0.0000000000
1 2 2 1 -0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.1016702159 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 1 3 -0.0974491877 0.0000000000
1 2 2 3 -0.0000000000 0.0000000000
1 2 3 3 -0.0000000000 0.0000000000
1 2 1 4 -0.0052764493 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 0.0010554210 0.0000000000
2 2 3 1 -0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.1016702159 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 3 -0.0000000000 0.0000000000
2 2 2 3 -0.0974491877 0.0000000000
2 2 3 3 0.0000000000 0.0000000000
2 2 1 4 -0.0000000000 0.0000000000
2 2 2 4 -0.0052764493 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 -0.0182817010 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 0.1070808372 0.0000000000
3 2 1 3 -0.0000000000 0.0000000000
3 2 2 3 0.0000000000 0.0000000000
3 2 3 3 -0.0348976712 0.0000000000
3 2 1 4 -0.0000000000 0.0000000000
3 2 2 4 -0.0000000000 0.0000000000
3 2 3 4 -0.0539014649 0.0000000000
1 3 1 1 -0.0052764411 0.0000000000
1 3 2 1 0.0000000000 0.0000000000
1 3 3 1 -0.0000000000 0.0000000000
1 3 1 2 -0.0974491900 0.0000000000
1 3 2 2 0.0000000000 0.0000000000
1 3 3 2 -0.0000000000 0.0000000000
1 3 1 3 0.1003560575 0.0000000000
1 3 2 3 -0.0000000000 0.0000000000
1 3 3 3 0.0000000000 0.0000000000
1 3 1 4 0.0023695736 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 -0.0052764411 0.0000000000
2 3 3 1 0.0000000000 0.0000000000
2 3 1 2 0.0000000000 0.0000000000
2 3 2 2 -0.0974491900 0.0000000000
2 3 3 2 0.0000000000 0.0000000000
2 3 1 3 -0.0000000000 0.0000000000
2 3 2 3 0.1003560575 0.0000000000
2 3 3 3 -0.0000000000 0.0000000000
2 3 1 4 0.0000000000 0.0000000000
2 3 2 4 0.0023695736 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 -0.0539029267 0.0000000000
3 3 1 2 -0.0000000000 0.0000000000
3 3 2 2 0.0000000000 0.0000000000
3 3 3 2 -0.0348976712 0.0000000000
3 3 1 3 0.0000000000 0.0000000000
3 3 2 3 -0.0000000000 0.0000000000
3 3 3 3 0.1005458342 0.0000000000
3 3 1 4 0.0000000000 0.0000000000
3 3 2 4 0.0000000000 0.0000000000
3 3 3 4 -0.0117452363 0.0000000000
1 4 1 1 -0.0974491900 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 1 2 -0.0052764411 0.0000000000
1 4 2 2 -0.0000000000 0.0000000000
1 4 3 2 -0.0000000000 0.0000000000
1 4 1 3 0.0023695736 0.0000000000
1 4 2 3 0.0000000000 0.0000000000
1 4 3 3 0.0000000000 0.0000000000
1 4 1 4 0.1003560575 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 -0.0974491900 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 -0.0000000000 0.0000000000
2 4 2 2 -0.0052764411 0.0000000000
2 4 3 2 -0.0000000000 0.0000000000
2 4 1 3 0.0000000000 0.0000000000
2 4 2 3 0.0023695736 0.0000000000
2 4 3 3 0.0000000000 0.0000000000
2 4 1 4 -0.0000000000 0.0000000000
2 4 2 4 0.1003560575 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 -0.0348976712 0.0000000000
3 4 1 2 -0.0000000000 0.0000000000
3 4 2 2 -0.0000000000 0.0000000000
3 4 3 2 -0.0539029267 0.0000000000
3 4 1 3 0.0000000000 0.0000000000
3 4 2 3 0.0000000000 0.0000000000
3 4 3 3 -0.0117452363 0.0000000000
3 4 1 4 -0.0000000000 0.0000000000
3 4 2 4 -0.0000000000 0.0000000000
3 4 3 4 0.1005458342 0.0000000000
Dielectric tensor, in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 6 1 6 25.9445451940 -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 25.9445451940 -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 8.3739439598 -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 3.8721236819 0.0000000000
2 1 1 6 -0.0000000000 0.0000000000
3 1 1 6 0.0000000000 0.0000000000
1 2 1 6 3.8721236819 0.0000000000
2 2 1 6 0.0000000000 0.0000000000
3 2 1 6 -0.0000000000 0.0000000000
1 3 1 6 -3.8721236819 0.0000000000
2 3 1 6 0.0000000000 0.0000000000
3 3 1 6 0.0000000000 0.0000000000
1 4 1 6 -3.8721236819 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 3.8721236819 0.0000000000
3 1 2 6 -0.0000000000 0.0000000000
1 2 2 6 0.0000000000 0.0000000000
2 2 2 6 3.8721236819 0.0000000000
3 2 2 6 0.0000000000 0.0000000000
1 3 2 6 0.0000000000 0.0000000000
2 3 2 6 -3.8721236819 0.0000000000
3 3 2 6 -0.0000000000 0.0000000000
1 4 2 6 -0.0000000000 0.0000000000
2 4 2 6 -3.8721236819 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 2.0125218155 0.0000000000
1 2 3 6 0.0000000000 0.0000000000
2 2 3 6 -0.0000000000 0.0000000000
3 2 3 6 2.0125218155 0.0000000000
1 3 3 6 -0.0000000000 0.0000000000
2 3 3 6 0.0000000000 0.0000000000
3 3 3 6 -2.0125218155 0.0000000000
1 4 3 6 -0.0000000000 0.0000000000
2 4 3 6 0.0000000000 0.0000000000
3 4 3 6 -2.0125218155 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 3.8721934015 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 3.8721934015 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 2.0125037746 0.0000000000
1 6 1 2 3.8721934015 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 3.8721934015 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 2.0125037746 0.0000000000
1 6 1 3 -3.8721934015 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 -3.8721934015 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 -2.0125037746 0.0000000000
1 6 1 4 -3.8721934015 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 -3.8721934015 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 -2.0125037746 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 0.0063690192 0.0000000000
1 7 2 7 0.0014086684 0.0000000000
1 7 3 7 0.0006045160 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 0.0014086684 0.0000000000
2 7 2 7 0.0063690194 0.0000000000
2 7 3 7 0.0006045160 0.0000000000
2 7 1 8 -0.0000000000 0.0000000000
2 7 2 8 -0.0000000000 0.0000000000
2 7 3 8 0.0000000001 0.0000000000
3 7 1 7 0.0006052026 0.0000000000
3 7 2 7 0.0006052025 0.0000000000
3 7 3 7 0.0056433711 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 0.0011749122 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 0.0011748921 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 0.0024800333 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 0.1283224873 0.0000000000
1 1 2 7 -0.1283224976 0.0000000000
1 1 3 7 0.0000000000 0.0000000000
1 1 1 8 -0.0000000000 0.0000000000
1 1 2 8 -0.1038840541 0.0000000000
1 1 3 8 -0.0000000011 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 -0.1038873998 0.0000000000
2 1 2 8 -0.0000000000 0.0000000000
2 1 3 8 -0.1283201554 0.0000000000
3 1 1 7 -0.0626720535 0.0000000000
3 1 2 7 -0.0626720642 0.0000000000
3 1 3 7 0.1712649982 0.0000000000
3 1 1 8 0.0000000000 0.0000000000
3 1 2 8 0.0000000000 0.0000000000
3 1 3 8 -0.0000000045 0.0000000000
1 2 1 7 -0.1283224873 0.0000000000
1 2 2 7 0.1283224976 0.0000000000
1 2 3 7 -0.0000000000 0.0000000000
1 2 1 8 0.0000000000 0.0000000000
1 2 2 8 -0.1038840541 0.0000000000
1 2 3 8 0.0000000011 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 -0.1038873998 0.0000000000
2 2 2 8 -0.0000000000 0.0000000000
2 2 3 8 0.1283201554 0.0000000000
3 2 1 7 -0.0626720535 0.0000000000
3 2 2 7 -0.0626720642 0.0000000000
3 2 3 7 0.1712649982 0.0000000000
3 2 1 8 0.0000000000 0.0000000000
3 2 2 8 -0.0000000000 0.0000000000
3 2 3 8 -0.0000000045 0.0000000000
1 3 1 7 0.1399778752 0.0000000000
1 3 2 7 -0.1399778971 0.0000000000
1 3 3 7 -0.0000000000 0.0000000000
1 3 1 8 0.0000000000 0.0000000000
1 3 2 8 0.1038840541 0.0000000000
1 3 3 8 -0.0000000010 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 0.1038873998 0.0000000000
2 3 2 8 0.0000000000 0.0000000000
2 3 3 8 -0.1399736207 0.0000000000
3 3 1 7 0.0626720535 0.0000000000
3 3 2 7 0.0626720642 0.0000000000
3 3 3 7 -0.1712649982 0.0000000000
3 3 1 8 -0.0000000000 0.0000000000
3 3 2 8 0.0000000597 0.0000000000
3 3 3 8 0.0000000045 0.0000000000
1 4 1 7 -0.1399778752 0.0000000000
1 4 2 7 0.1399778971 0.0000000000
1 4 3 7 0.0000000000 0.0000000000
1 4 1 8 -0.0000000000 0.0000000000
1 4 2 8 0.1038840541 0.0000000000
1 4 3 8 0.0000000010 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 0.1038873998 0.0000000000
2 4 2 8 0.0000000000 0.0000000000
2 4 3 8 0.1399736207 0.0000000000
3 4 1 7 0.0626720535 0.0000000000
3 4 2 7 0.0626720642 0.0000000000
3 4 3 7 -0.1712649982 0.0000000000
3 4 1 8 -0.0000000000 0.0000000000
3 4 2 8 -0.0000000597 0.0000000000
3 4 3 8 0.0000000045 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 0.0103675717 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 0.0103659228 0.0000000000
2 6 2 8 0.0000000000 0.0000000000
2 6 3 8 -0.0000000000 0.0000000000
3 6 1 7 0.0064521535 0.0000000000
3 6 2 7 0.0064521534 0.0000000000
3 6 3 7 -0.0099149348 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
Warning: The rigid-atom proper piezoelectric tensor
from electric field response requires nsym=1
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 2.747757E-04 2.747757E-04
8.897209E-04 1.567048E-03 1.606060E-03 1.639399E-03 1.639399E-03
1.685452E-03 1.685452E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.030631E+01 6.030631E+01
- 1.952712E+02 3.439272E+02 3.524894E+02 3.598064E+02 3.598064E+02
- 3.699139E+02 3.699139E+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 2.747757E-04 2.747757E-04
8.897209E-04 1.567048E-03 1.606060E-03 1.639399E-03 1.639399E-03
1.685452E-03 1.872262E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.030631E+01 6.030631E+01
- 1.952712E+02 3.439272E+02 3.524894E+02 3.598064E+02 3.598064E+02
- 3.699139E+02 4.109140E+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 2.747757E-04 2.747757E-04
8.897209E-04 1.567048E-03 1.606060E-03 1.639399E-03 1.639399E-03
1.685452E-03 1.872262E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.030631E+01 6.030631E+01
- 1.952712E+02 3.439272E+02 3.524894E+02 3.598064E+02 3.598064E+02
- 3.699139E+02 4.109140E+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 2.747757E-04 2.747757E-04
8.897209E-04 1.606060E-03 1.639399E-03 1.639399E-03 1.685452E-03
1.685452E-03 1.735479E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 6.030631E+01 6.030631E+01
- 1.952712E+02 3.524894E+02 3.598064E+02 3.598064E+02 3.699139E+02
- 3.699139E+02 3.808937E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5389648144E+00 7.5389648144E+00 1.2277795374E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.7145176622E+01
etotal2 -4.2268784720E+00
etotal3 1.4987596877E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -1.4349082418E-03
-0.0000000000E+00 -0.0000000000E+00 -1.4349082418E-03
-0.0000000000E+00 -0.0000000000E+00 1.4349082418E-03
-0.0000000000E+00 -0.0000000000E+00 1.4349082418E-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 2
getwfk1 0
getwfk2 1
getwfk3 1
iscf1 17
iscf2 -3
iscf3 7
ixc 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
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
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 3
kptopt3 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.50779296E+01
P mkmem1 2
P mkmem2 8
P mkmem3 8
P mkqmem1 2
P mkqmem2 8
P mkqmem3 8
P mk1mem1 2
P mk1mem2 8
P mk1mem3 8
natom 4
nband1 10
nband2 10
nband3 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 18 18 30
ngfftdg 18 18 30
nkpt1 2
nkpt2 8
nkpt3 8
nline1 5
nline2 10
nline3 4
nqpt1 0
nqpt2 1
nqpt3 1
nstep 200
nsym 12
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 1
optdriver3 1
pawecutdg 6.00000000E+00 Hartree
prtden 0
prteig 0
prtpot1 0
prtpot2 1
prtpot3 1
prtvol 10
prtwf1 1
prtwf2 1
prtwf3 0
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 -1.7822966736E-04 -1.7822966736E-04 9.1062556017E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 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 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-10
tolwfr1 1.00000000E-20
tolwfr2 1.00000000E-20
tolwfr3 0.00000000E+00
tsmear 5.00000000E-03 Hartree
typat 1 1 2 2
usexcnhat 1
useylm 1
wtk1 0.25000 0.75000
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst -1.1516545412E+00 1.9947241781E+00 0.0000000000E+00
1.1516545412E+00 1.9947241781E+00 3.2485647418E+00
-1.1516545412E+00 1.9947241781E+00 2.4434786836E+00
1.1516545412E+00 1.9947241781E+00 5.6920434254E+00
xcart -2.1763116825E+00 3.7694824072E+00 0.0000000000E+00
2.1763116825E+00 3.7694824072E+00 6.1388976870E+00
-2.1763116825E+00 3.7694824072E+00 4.6175055235E+00
2.1763116825E+00 3.7694824072E+00 1.0756403210E+01
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7608588373E-01
6.6666666667E-01 3.3333333333E-01 8.7608588373E-01
znucl 13.00000 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] Projector augmented-wave formulation of response to strain and electric-field perturbation
- within density functional perturbation theory
- A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)
- Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor
- are computed within the Projector Augmented-Wave (PAW) approach.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019
-
- [2] 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
-
- [3] Projector augmented-wave approach to density-functional perturbation theory.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
- at the density-functional perturbation theory level.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
- Strong suggestion to cite these papers.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
- and https://docs.abinit.org/theory/bibliography/#audouze2008
-
- [4] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [5] 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
-
- [6] 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
-
- [7] 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
-
- [8] 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
-
- [9] 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
-
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