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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t81/t81.abi
- output file -> t81.abo
- root for input files -> t81i
- root for output files -> t81o
DATASET 1 : space group I4_1/a m d (#141); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 730 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 11.231 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.180 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 2 : space group I4_1/a m d (#141); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 32 mpssoang = 2 mqgrid = 3001 natom = 12
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 16 n1xccc = 2501 ntypat = 2 occopt = 1
xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 1459
nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 8.953 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.358 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
amu 1.00794000E+00 1.59994000E+01
asr 0
chneut 0
diemac 5.00000000E+00
ecut 1.90000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
istwfk1 2
istwfk2 1
jdtset 1 2
kptopt1 1
kptopt2 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 8.00000000E+00
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 12
nband 16
ndtset 2
ngfft 32 32 32
nkpt 1
nqpt1 0
nqpt2 1
nstep1 10
nstep2 6
nsym 16
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 9 9
rfdir 1 0 0
rfphon1 0
rfphon2 1
rprim -5.0000000000E-01 5.0000000000E-01 7.2462000000E-01
5.0000000000E-01 -5.0000000000E-01 7.2462000000E-01
5.0000000000E-01 5.0000000000E-01 -7.2462000000E-01
spgroup 141
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
0.5000000 -0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 -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 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-10 Hartree
tolwfr1 1.00000000E-22
tolwfr2 0.00000000E+00
typat 1 1 1 1 1 1 1 1 2 2 2 2
xangst 0.0000000000E+00 1.7751990310E+00 1.2027521011E+00
0.0000000000E+00 3.4150980334E-01 1.2027521011E+00
2.1167088344E+00 3.4150980334E-01 1.8648670100E+00
2.1167088344E+00 1.7751990310E+00 1.8648670100E+00
-7.1684461384E-01 1.0583544172E+00 3.3986765656E+00
7.1684461384E-01 1.0583544172E+00 3.3986765656E+00
2.8335534482E+00 1.0583544172E+00 -3.3105745447E-01
1.3998642205E+00 1.0583544172E+00 -3.3105745447E-01
0.0000000000E+00 1.0583544172E+00 6.5272799446E-01
2.1167088344E+00 1.0583544172E+00 2.4148911166E+00
0.0000000000E+00 1.0583544172E+00 3.9487006722E+00
2.1167088344E+00 1.0583544172E+00 -8.8108156109E-01
xcart 0.0000000000E+00 3.3546400000E+00 2.2728720768E+00
0.0000000000E+00 6.4536000000E-01 2.2728720768E+00
4.0000000000E+00 6.4536000000E-01 3.5240879232E+00
4.0000000000E+00 3.3546400000E+00 3.5240879232E+00
-1.3546400000E+00 2.0000000000E+00 6.4225679232E+00
1.3546400000E+00 2.0000000000E+00 6.4225679232E+00
5.3546400000E+00 2.0000000000E+00 -6.2560792320E-01
2.6453600000E+00 2.0000000000E+00 -6.2560792320E-01
0.0000000000E+00 2.0000000000E+00 1.2334771488E+00
4.0000000000E+00 2.0000000000E+00 4.5634828512E+00
0.0000000000E+00 2.0000000000E+00 7.4619628512E+00
4.0000000000E+00 2.0000000000E+00 -1.6650028512E+00
xred 6.1537000000E-01 1.9604000000E-01 4.1933000000E-01
2.7671000000E-01 1.9604000000E-01 8.0670000000E-02
3.8463000000E-01 8.0396000000E-01 5.8067000000E-01
7.2329000000E-01 8.0396000000E-01 9.1933000000E-01
8.0396000000E-01 3.8463000000E-01 8.0670000000E-02
8.0396000000E-01 7.2329000000E-01 4.1933000000E-01
1.9604000000E-01 6.1537000000E-01 9.1933000000E-01
1.9604000000E-01 2.7671000000E-01 5.8067000000E-01
3.5639000000E-01 1.0639000000E-01 2.5000000000E-01
6.4361000000E-01 8.9361000000E-01 7.5000000000E-01
8.9361000000E-01 6.4361000000E-01 2.5000000000E-01
1.0639000000E-01 3.5639000000E-01 7.5000000000E-01
znucl 1.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 12, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 730, }
cutoff_energies: {ecut: 19.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0000000 4.0000000 5.7969600 G(1)= 0.0000000 0.1250000 0.0862521
R(2)= 4.0000000 -4.0000000 5.7969600 G(2)= 0.1250000 0.0000000 0.0862521
R(3)= 4.0000000 4.0000000 -5.7969600 G(3)= 0.1250000 0.1250000 0.0000000
Unit cell volume ucvol= 3.7100544E+02 bohr^3
Angles (23,13,12)= 1.20812510E+02 1.20812510E+02 8.85983590E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 19.000 => boxcut(ratio)= 2.01405
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 1.00000 1.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -0.00480358
--- l ekb(1:nproj) -->
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/PseudosTM_pwteter/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
2.00693150E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1459.000 1459.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -70.415512511060 -7.042E+01 3.730E-02 2.062E+01
ETOT 2 -70.457991767370 -4.248E-02 3.451E-07 2.665E+00
ETOT 3 -70.459617925975 -1.626E-03 2.435E-05 1.034E+00
ETOT 4 -70.460556549534 -9.386E-04 1.065E-06 4.376E-03
ETOT 5 -70.460559428356 -2.879E-06 9.704E-08 3.635E-05
ETOT 6 -70.460559442522 -1.417E-08 4.359E-10 9.963E-07
ETOT 7 -70.460559442776 -2.541E-10 2.354E-12 1.042E-08
ETOT 8 -70.460559442778 -2.473E-12 4.932E-14 1.740E-11
ETOT 9 -70.460559442778 -5.684E-14 2.822E-16 2.622E-13
ETOT 10 -70.460559442779 -4.690E-13 3.646E-18 7.291E-16
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.26374678E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.26374678E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.70520582E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum residual= 3.646E-18 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0000000, 4.0000000, 5.7969600, ]
- [ 4.0000000, -4.0000000, 5.7969600, ]
- [ 4.0000000, 4.0000000, -5.7969600, ]
lattice_lengths: [ 8.09968, 8.09968, 8.09968, ]
lattice_angles: [120.813, 120.813, 88.598, ] # degrees, (23, 13, 12)
lattice_volume: 3.7100544E+02
convergence: {deltae: -4.690E-13, res2: 7.291E-16, residm: 3.646E-18, diffor: null, }
etotal : -7.04605594E+01
entropy : 0.00000000E+00
fermie : 5.05745265E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.26374678E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.26374678E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.70520582E-03, ]
pressure_GPa: -1.0035E+02
xred :
- [ 6.1537E-01, 1.9604E-01, 4.1933E-01, H]
- [ 2.7671E-01, 1.9604E-01, 8.0670E-02, H]
- [ 3.8463E-01, 8.0396E-01, 5.8067E-01, H]
- [ 7.2329E-01, 8.0396E-01, 9.1933E-01, H]
- [ 8.0396E-01, 3.8463E-01, 8.0670E-02, H]
- [ 8.0396E-01, 7.2329E-01, 4.1933E-01, H]
- [ 1.9604E-01, 6.1537E-01, 9.1933E-01, H]
- [ 1.9604E-01, 2.7671E-01, 5.8067E-01, H]
- [ 3.5639E-01, 1.0639E-01, 2.5000E-01, O]
- [ 6.4361E-01, 8.9361E-01, 7.5000E-01, O]
- [ 8.9361E-01, 6.4361E-01, 2.5000E-01, O]
- [ 1.0639E-01, 3.5639E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ 4.06575815E-19, 1.21945319E-01, 8.44188823E-02, ]
- [ -0.00000000E+00, -1.21945319E-01, 8.44188823E-02, ]
- [ -1.27393755E-18, -1.21945319E-01, -8.44188823E-02, ]
- [ -0.00000000E+00, 1.21945319E-01, -8.44188823E-02, ]
- [ -1.21945319E-01, -5.69206141E-19, -8.44188823E-02, ]
- [ 1.21945319E-01, -0.00000000E+00, -8.44188823E-02, ]
- [ 1.21945319E-01, 5.69206141E-19, 8.44188823E-02, ]
- [ -1.21945319E-01, -0.00000000E+00, 8.44188823E-02, ]
- [ -0.00000000E+00, -1.38777878E-17, -1.63263341E-01, ]
- [ 2.77555756E-17, 1.38777878E-17, 1.63263341E-01, ]
- [ -1.38777878E-17, -0.00000000E+00, 1.63263341E-01, ]
- [ -1.38777878E-17, -0.00000000E+00, -1.63263341E-01, ]
force_length_stats: {min: 1.48314559E-01, max: 1.63263341E-01, mean: 1.53297486E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.03212545
2 2.00000 4.03212545
3 2.00000 4.03212545
4 2.00000 4.03212545
5 2.00000 4.03212545
6 2.00000 4.03212545
7 2.00000 4.03212545
8 2.00000 4.03212545
9 2.00000 6.68070345
10 2.00000 6.68070345
11 2.00000 6.68070345
12 2.00000 6.68070345
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.814E-19; max= 36.459E-19
reduced coordinates (array xred) for 12 atoms
0.615370000000 0.196040000000 0.419330000000
0.276710000000 0.196040000000 0.080670000000
0.384630000000 0.803960000000 0.580670000000
0.723290000000 0.803960000000 0.919330000000
0.803960000000 0.384630000000 0.080670000000
0.803960000000 0.723290000000 0.419330000000
0.196040000000 0.615370000000 0.919330000000
0.196040000000 0.276710000000 0.580670000000
0.356390000000 0.106390000000 0.250000000000
0.643610000000 0.893610000000 0.750000000000
0.893610000000 0.643610000000 0.250000000000
0.106390000000 0.356390000000 0.750000000000
rms dE/dt= 7.8540E-01; max dE/dt= 9.7715E-01; dE/dt below (all hartree)
1 -0.977154158374 -0.001591609057 0.001591609057
2 -0.001591609057 -0.977154158374 0.977154158374
3 0.977154158374 0.001591609057 -0.001591609057
4 0.001591609057 0.977154158374 -0.977154158374
5 0.001591609057 0.977154158374 -0.001591609057
6 0.977154158374 0.001591609057 -0.977154158374
7 -0.001591609057 -0.977154158374 0.001591609057
8 -0.977154158374 -0.001591609057 0.977154158374
9 0.946431054655 0.946431054655 -0.946431054655
10 -0.946431054655 -0.946431054655 0.946431054655
11 -0.946431054655 -0.946431054655 0.946431054655
12 0.946431054655 0.946431054655 -0.946431054655
cartesian coordinates (angstrom) at end:
1 0.00000000000000 1.77519903102436 1.20275210108318
2 0.00000000000000 0.34150980333564 1.20275210108318
3 2.11670883436000 0.34150980333564 1.86486701002471
4 2.11670883436000 1.77519903102436 1.86486701002471
5 -0.71684461384436 1.05835441718000 3.39867656557865
6 0.71684461384436 1.05835441718000 3.39867656557865
7 2.83355344820436 1.05835441718000 -0.33105745447076
8 1.39986422051564 1.05835441718000 -0.33105745447076
9 0.00000000000000 1.05835441718000 0.65272799446154
10 2.11670883436000 1.05835441718000 2.41489111664635
11 0.00000000000000 1.05835441718000 3.94870067220029
12 2.11670883436000 1.05835441718000 -0.88108156109241
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.12194531866458 0.08441888226167
2 -0.00000000000000 -0.12194531866458 0.08441888226167
3 -0.00000000000000 -0.12194531866458 -0.08441888226167
4 -0.00000000000000 0.12194531866458 -0.08441888226167
5 -0.12194531866458 -0.00000000000000 -0.08441888226167
6 0.12194531866458 -0.00000000000000 -0.08441888226167
7 0.12194531866458 0.00000000000000 0.08441888226167
8 -0.12194531866458 -0.00000000000000 0.08441888226167
9 -0.00000000000000 -0.00000000000000 -0.16326334055341
10 0.00000000000000 0.00000000000000 0.16326334055341
11 -0.00000000000000 -0.00000000000000 0.16326334055341
12 -0.00000000000000 -0.00000000000000 -0.16326334055341
frms,max,avg= 8.8599809E-02 1.6326334E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 6.27067988236608 4.34099309827651
2 -0.00000000000000 -6.27067988236608 4.34099309827651
3 -0.00000000000000 -6.27067988236608 -4.34099309827651
4 -0.00000000000000 6.27067988236608 -4.34099309827651
5 -6.27067988236608 -0.00000000000000 -4.34099309827651
6 6.27067988236608 -0.00000000000000 -4.34099309827651
7 6.27067988236608 0.00000000000000 4.34099309827651
8 -6.27067988236608 -0.00000000000000 4.34099309827651
9 -0.00000000000000 -0.00000000000000 -8.39533781491123
10 0.00000000000000 0.00000000000000 8.39533781491124
11 -0.00000000000000 -0.00000000000000 8.39533781491123
12 -0.00000000000000 -0.00000000000000 -8.39533781491123
frms,max,avg= 4.5559850E+00 8.3953378E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t81o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.05057 Average Vxc (hartree)= -0.41384
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.72456 -0.65437 -0.63726 -0.61542 -0.20411 -0.20411 -0.19085 -0.19085
-0.11098 -0.10233 -0.05980 -0.00474 -0.00474 0.04171 0.05057 0.05057
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.93523136507370E+01
hartree : 1.85792453689061E+01
xc : -1.99489406941104E+01
Ewald energy : -4.80980122978517E+01
psp_core : 5.40943953847883E-01
local_psp : -7.89680880141344E+01
non_local_psp : 8.08197858982695E+00
total_energy : -7.04605594427786E+01
total_energy_eV : -1.91732932998780E+03
band_energy : -7.12254221560516E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.26374678E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.26374678E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.70520582E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0035E+02 GPa]
- sigma(1 1)= 9.60227292E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.60227292E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.09010900E+02 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: 12, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1459, }
cutoff_energies: {ecut: 19.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0000000 4.0000000 5.7969600 G(1)= 0.0000000 0.1250000 0.0862521
R(2)= 4.0000000 -4.0000000 5.7969600 G(2)= 0.1250000 0.0000000 0.0862521
R(3)= 4.0000000 4.0000000 -5.7969600 G(3)= 0.1250000 0.1250000 0.0000000
Unit cell volume ucvol= 3.7100544E+02 bohr^3
Angles (23,13,12)= 1.20812510E+02 1.20812510E+02 8.85983590E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 19.000 => boxcut(ratio)= 2.01405
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 9
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 9 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 530.73362985962 -2.517E+03 1.797E+00 7.271E+05
ETOT 2 66.398347339715 -4.643E+02 4.680E-01 1.930E+04
ETOT 3 38.182934596260 -2.822E+01 2.109E-02 1.078E+03
ETOT 4 37.553860248344 -6.291E-01 5.248E-04 3.520E+02
ETOT 5 37.155682148125 -3.982E-01 6.889E-05 3.374E+00
ETOT 6 37.152662605341 -3.020E-03 1.640E-06 4.168E-01
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum energy difference= 3.020E-03 exceeds toldfe= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.127E-08; max= 16.403E-07
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.93236151E+03 eigvalue= 5.06869230E+01 local= -2.27111267E+03
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.50271839E+03 Hartree= 6.67718363E+02 xc= -1.47096508E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.78300167E+02 enl1= -2.51919483E+03
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.01105545E+03
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.61869632E+03 fr.nonlo= 1.32869634E+03 Ewald= 1.20132870E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.44290559E+02 frxc 2 = 1.24973142E+02
Resulting in :
2DEtotal= 0.3715266261E+02 Ha. Also 2DEtotal= 0.101097536358E+04 eV
(2DErelax= -3.0110554474E+03 Ha. 2DEnonrelax= 3.0482081100E+03 Ha)
( non-var. 2DEtotal : 3.7251496892E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 9 -35.6655931722 0.0000000000
1 1 2 9 -1.5874784390 0.0000000000
1 1 3 9 -0.5225209999 0.0000000000
1 1 1 10 0.0875517589 -0.0000000000
1 1 2 10 -0.1216547046 0.0000000000
1 1 3 10 -0.1001156820 0.0000000000
1 1 1 11 0.0998417663 -0.0000000000
1 1 2 11 0.1485804690 0.0000000000
1 1 3 11 -0.2368302877 -0.0000000000
1 1 1 12 0.2238372684 0.0000000000
1 1 2 12 0.1427584211 0.0000000000
1 1 3 12 0.2882752177 0.0000000000
2 1 1 9 -3.8832925439 0.0000000000
2 1 2 9 2.4048004471 0.0000000000
2 1 3 9 -0.2948010082 -0.0000000000
2 1 1 10 -0.1110553737 0.0000000000
2 1 2 10 0.3689407921 0.0000000000
2 1 3 10 -0.1471704055 -0.0000000000
2 1 1 11 -0.0466876259 0.0000000000
2 1 2 11 0.1117706117 0.0000000000
2 1 3 11 -0.0235207930 0.0000000000
2 1 1 12 0.2915153601 0.0000000000
2 1 2 12 -0.5936911560 0.0000000000
2 1 3 12 0.1626575172 -0.0000000000
3 1 1 9 1.7732931050 0.0000000000
3 1 2 9 -0.2948010082 -0.0000000000
3 1 3 9 2.4048004471 -0.0000000000
3 1 1 10 -0.1107150129 0.0000000000
3 1 2 10 -0.1471704055 -0.0000000000
3 1 3 10 0.3689407921 0.0000000000
3 1 1 11 -0.0415621928 -0.0000000000
3 1 2 11 -0.0235207930 0.0000000000
3 1 3 11 0.1117706117 0.0000000000
3 1 1 12 0.1395182787 0.0000000000
3 1 2 12 0.1626575172 -0.0000000000
3 1 3 12 -0.5936911560 0.0000000000
1 2 1 9 2.4048004471 -0.0000000000
1 2 2 9 -3.8832925439 -0.0000000000
1 2 3 9 1.7732931050 -0.0000000000
1 2 1 10 0.3689407921 -0.0000000000
1 2 2 10 -0.1110553737 -0.0000000000
1 2 3 10 -0.1107150129 -0.0000000000
1 2 1 11 0.1117706117 -0.0000000000
1 2 2 11 -0.0466876259 -0.0000000000
1 2 3 11 -0.0415621928 -0.0000000000
1 2 1 12 -0.5936911560 0.0000000000
1 2 2 12 0.2915153601 0.0000000000
1 2 3 12 0.1395182787 0.0000000000
2 2 1 9 -1.5874784390 -0.0000000000
2 2 2 9 -35.6655931722 -0.0000000000
2 2 3 9 37.7755926111 -0.0000000000
2 2 1 10 -0.1216547046 -0.0000000000
2 2 2 10 0.0875517589 0.0000000000
2 2 3 10 0.1342186277 0.0000000000
2 2 1 11 0.1485804690 -0.0000000000
2 2 2 11 0.0998417663 0.0000000000
2 2 3 11 -0.0115919476 0.0000000000
2 2 1 12 0.1427584211 0.0000000000
2 2 2 12 0.2238372684 0.0000000000
2 2 3 12 -0.6548709072 -0.0000000000
3 2 1 9 -0.5225209999 -0.0000000000
3 2 2 9 37.7755926111 -0.0000000000
3 2 3 9 -35.6655931722 -0.0000000000
3 2 1 10 -0.1001156820 -0.0000000000
3 2 2 10 0.1342186277 0.0000000000
3 2 3 10 0.0875517589 0.0000000000
3 2 1 11 -0.2368302877 -0.0000000000
3 2 2 11 -0.0115919476 0.0000000000
3 2 3 11 0.0998417663 0.0000000000
3 2 1 12 0.2882752177 0.0000000000
3 2 2 12 -0.6548709072 -0.0000000000
3 2 3 12 0.2238372684 -0.0000000000
1 3 1 9 0.0875517589 -0.0000000000
1 3 2 9 -0.1216547046 0.0000000000
1 3 3 9 -0.1001156820 -0.0000000000
1 3 1 10 -35.6655931722 -0.0000000000
1 3 2 10 -1.5874784390 -0.0000000000
1 3 3 10 -0.5225209999 0.0000000000
1 3 1 11 0.2238372684 0.0000000000
1 3 2 11 0.1427584211 -0.0000000000
1 3 3 11 0.2882752177 -0.0000000000
1 3 1 12 0.0998417663 -0.0000000000
1 3 2 12 0.1485804690 -0.0000000000
1 3 3 12 -0.2368302877 0.0000000000
2 3 1 9 -0.1110553737 0.0000000000
2 3 2 9 0.3689407921 -0.0000000000
2 3 3 9 -0.1471704055 -0.0000000000
2 3 1 10 -3.8832925439 -0.0000000000
2 3 2 10 2.4048004471 0.0000000000
2 3 3 10 -0.2948010082 0.0000000000
2 3 1 11 0.2915153601 -0.0000000000
2 3 2 11 -0.5936911560 -0.0000000000
2 3 3 11 0.1626575172 0.0000000000
2 3 1 12 -0.0466876259 -0.0000000000
2 3 2 12 0.1117706117 -0.0000000000
2 3 3 12 -0.0235207930 -0.0000000000
3 3 1 9 -0.1107150129 -0.0000000000
3 3 2 9 -0.1471704055 -0.0000000000
3 3 3 9 0.3689407921 0.0000000000
3 3 1 10 1.7732931050 0.0000000000
3 3 2 10 -0.2948010082 0.0000000000
3 3 3 10 2.4048004471 -0.0000000000
3 3 1 11 0.1395182787 -0.0000000000
3 3 2 11 0.1626575172 0.0000000000
3 3 3 11 -0.5936911560 0.0000000000
3 3 1 12 -0.0415621928 0.0000000000
3 3 2 12 -0.0235207930 -0.0000000000
3 3 3 12 0.1117706117 -0.0000000000
1 4 1 9 0.3689407921 0.0000000000
1 4 2 9 -0.1110553737 0.0000000000
1 4 3 9 -0.1107150129 0.0000000000
1 4 1 10 2.4048004471 0.0000000000
1 4 2 10 -3.8832925439 0.0000000000
1 4 3 10 1.7732931050 -0.0000000000
1 4 1 11 -0.5936911560 0.0000000000
1 4 2 11 0.2915153601 -0.0000000000
1 4 3 11 0.1395182787 -0.0000000000
1 4 1 12 0.1117706117 0.0000000000
1 4 2 12 -0.0466876259 0.0000000000
1 4 3 12 -0.0415621928 -0.0000000000
2 4 1 9 -0.1216547046 0.0000000000
2 4 2 9 0.0875517589 0.0000000000
2 4 3 9 0.1342186277 -0.0000000000
2 4 1 10 -1.5874784390 0.0000000000
2 4 2 10 -35.6655931722 0.0000000000
2 4 3 10 37.7755926111 0.0000000000
2 4 1 11 0.1427584211 -0.0000000000
2 4 2 11 0.2238372684 0.0000000000
2 4 3 11 -0.6548709072 0.0000000000
2 4 1 12 0.1485804690 0.0000000000
2 4 2 12 0.0998417663 -0.0000000000
2 4 3 12 -0.0115919476 -0.0000000000
3 4 1 9 -0.1001156820 0.0000000000
3 4 2 9 0.1342186277 -0.0000000000
3 4 3 9 0.0875517589 -0.0000000000
3 4 1 10 -0.5225209999 -0.0000000000
3 4 2 10 37.7755926111 0.0000000000
3 4 3 10 -35.6655931722 -0.0000000000
3 4 1 11 0.2882752177 -0.0000000000
3 4 2 11 -0.6548709072 0.0000000000
3 4 3 11 0.2238372684 -0.0000000000
3 4 1 12 -0.2368302877 -0.0000000000
3 4 2 12 -0.0115919476 -0.0000000000
3 4 3 12 0.0998417663 -0.0000000000
1 5 1 9 0.1117706117 0.0000000000
1 5 2 9 -0.0466876259 0.0000000000
1 5 3 9 -0.0235207930 0.0000000000
1 5 1 10 -0.5936911560 -0.0000000000
1 5 2 10 0.2915153601 -0.0000000000
1 5 3 10 0.1626575172 0.0000000000
1 5 1 11 2.4048004471 -0.0000000000
1 5 2 11 -3.8832925439 -0.0000000000
1 5 3 11 -0.2948010082 0.0000000000
1 5 1 12 0.3689407921 -0.0000000000
1 5 2 12 -0.1110553737 0.0000000000
1 5 3 12 -0.1471704055 0.0000000000
2 5 1 9 0.1485804690 0.0000000000
2 5 2 9 0.0998417663 0.0000000000
2 5 3 9 -0.2368302877 0.0000000000
2 5 1 10 0.1427584211 -0.0000000000
2 5 2 10 0.2238372684 -0.0000000000
2 5 3 10 0.2882752177 -0.0000000000
2 5 1 11 -1.5874784390 -0.0000000000
2 5 2 11 -35.6655931722 0.0000000000
2 5 3 11 -0.5225209999 0.0000000000
2 5 1 12 -0.1216547046 0.0000000000
2 5 2 12 0.0875517589 -0.0000000000
2 5 3 12 -0.1001156820 0.0000000000
3 5 1 9 -0.0235207930 0.0000000000
3 5 2 9 -0.0415621928 0.0000000000
3 5 3 9 0.1117706117 -0.0000000000
3 5 1 10 0.1626575172 0.0000000000
3 5 2 10 0.1395182787 -0.0000000000
3 5 3 10 -0.5936911560 0.0000000000
3 5 1 11 -0.2948010082 0.0000000000
3 5 2 11 1.7732931050 0.0000000000
3 5 3 11 2.4048004471 0.0000000000
3 5 1 12 -0.1471704055 0.0000000000
3 5 2 12 -0.1107150129 0.0000000000
3 5 3 12 0.3689407921 -0.0000000000
1 6 1 9 0.0998417663 0.0000000000
1 6 2 9 0.1485804690 -0.0000000000
1 6 3 9 -0.0115919476 -0.0000000000
1 6 1 10 0.2238372684 -0.0000000000
1 6 2 10 0.1427584211 -0.0000000000
1 6 3 10 -0.6548709072 -0.0000000000
1 6 1 11 -35.6655931722 0.0000000000
1 6 2 11 -1.5874784390 -0.0000000000
1 6 3 11 37.7755926111 0.0000000000
1 6 1 12 0.0875517589 -0.0000000000
1 6 2 12 -0.1216547046 -0.0000000000
1 6 3 12 0.1342186277 -0.0000000000
2 6 1 9 -0.0466876259 -0.0000000000
2 6 2 9 0.1117706117 -0.0000000000
2 6 3 9 -0.0415621928 0.0000000000
2 6 1 10 0.2915153601 -0.0000000000
2 6 2 10 -0.5936911560 -0.0000000000
2 6 3 10 0.1395182787 -0.0000000000
2 6 1 11 -3.8832925439 -0.0000000000
2 6 2 11 2.4048004471 0.0000000000
2 6 3 11 1.7732931050 0.0000000000
2 6 1 12 -0.1110553737 -0.0000000000
2 6 2 12 0.3689407921 -0.0000000000
2 6 3 12 -0.1107150129 -0.0000000000
3 6 1 9 -0.0115919476 -0.0000000000
3 6 2 9 -0.2368302877 0.0000000000
3 6 3 9 0.0998417663 -0.0000000000
3 6 1 10 -0.6548709072 -0.0000000000
3 6 2 10 0.2882752177 -0.0000000000
3 6 3 10 0.2238372684 -0.0000000000
3 6 1 11 37.7755926111 0.0000000000
3 6 2 11 -0.5225209999 0.0000000000
3 6 3 11 -35.6655931722 0.0000000000
3 6 1 12 0.1342186277 -0.0000000000
3 6 2 12 -0.1001156820 -0.0000000000
3 6 3 12 0.0875517589 0.0000000000
1 7 1 9 -0.5936911560 -0.0000000000
1 7 2 9 0.2915153601 -0.0000000000
1 7 3 9 0.1626575172 -0.0000000000
1 7 1 10 0.1117706117 0.0000000000
1 7 2 10 -0.0466876259 -0.0000000000
1 7 3 10 -0.0235207930 0.0000000000
1 7 1 11 0.3689407921 0.0000000000
1 7 2 11 -0.1110553737 -0.0000000000
1 7 3 11 -0.1471704055 0.0000000000
1 7 1 12 2.4048004471 -0.0000000000
1 7 2 12 -3.8832925439 0.0000000000
1 7 3 12 -0.2948010082 0.0000000000
2 7 1 9 0.1427584211 -0.0000000000
2 7 2 9 0.2238372684 0.0000000000
2 7 3 9 0.2882752177 -0.0000000000
2 7 1 10 0.1485804690 -0.0000000000
2 7 2 10 0.0998417663 0.0000000000
2 7 3 10 -0.2368302877 -0.0000000000
2 7 1 11 -0.1216547046 -0.0000000000
2 7 2 11 0.0875517589 0.0000000000
2 7 3 11 -0.1001156820 0.0000000000
2 7 1 12 -1.5874784390 0.0000000000
2 7 2 12 -35.6655931722 -0.0000000000
2 7 3 12 -0.5225209999 -0.0000000000
3 7 1 9 0.1626575172 -0.0000000000
3 7 2 9 0.1395182787 -0.0000000000
3 7 3 9 -0.5936911560 -0.0000000000
3 7 1 10 -0.0235207930 0.0000000000
3 7 2 10 -0.0415621928 -0.0000000000
3 7 3 10 0.1117706117 -0.0000000000
3 7 1 11 -0.1471704055 0.0000000000
3 7 2 11 -0.1107150129 0.0000000000
3 7 3 11 0.3689407921 -0.0000000000
3 7 1 12 -0.2948010082 0.0000000000
3 7 2 12 1.7732931050 -0.0000000000
3 7 3 12 2.4048004471 -0.0000000000
1 8 1 9 0.2238372684 -0.0000000000
1 8 2 9 0.1427584211 0.0000000000
1 8 3 9 -0.6548709072 0.0000000000
1 8 1 10 0.0998417663 0.0000000000
1 8 2 10 0.1485804690 -0.0000000000
1 8 3 10 -0.0115919476 -0.0000000000
1 8 1 11 0.0875517589 0.0000000000
1 8 2 11 -0.1216547046 -0.0000000000
1 8 3 11 0.1342186277 0.0000000000
1 8 1 12 -35.6655931722 -0.0000000000
1 8 2 12 -1.5874784390 -0.0000000000
1 8 3 12 37.7755926111 -0.0000000000
2 8 1 9 0.2915153601 0.0000000000
2 8 2 9 -0.5936911560 -0.0000000000
2 8 3 9 0.1395182787 0.0000000000
2 8 1 10 -0.0466876259 -0.0000000000
2 8 2 10 0.1117706117 -0.0000000000
2 8 3 10 -0.0415621928 0.0000000000
2 8 1 11 -0.1110553737 -0.0000000000
2 8 2 11 0.3689407921 0.0000000000
2 8 3 11 -0.1107150129 -0.0000000000
2 8 1 12 -3.8832925439 -0.0000000000
2 8 2 12 2.4048004471 -0.0000000000
2 8 3 12 1.7732931050 0.0000000000
3 8 1 9 -0.6548709072 0.0000000000
3 8 2 9 0.2882752177 0.0000000000
3 8 3 9 0.2238372684 -0.0000000000
3 8 1 10 -0.0115919476 -0.0000000000
3 8 2 10 -0.2368302877 0.0000000000
3 8 3 10 0.0998417663 0.0000000000
3 8 1 11 0.1342186277 0.0000000000
3 8 2 11 -0.1001156820 -0.0000000000
3 8 3 11 0.0875517589 0.0000000000
3 8 1 12 37.7755926111 -0.0000000000
3 8 2 12 -0.5225209999 0.0000000000
3 8 3 12 -35.6655931722 -0.0000000000
1 9 1 1 -35.6655931722 -0.0000000000
1 9 2 1 -3.8832925439 -0.0000000000
1 9 3 1 1.7732192181 -0.0000000000
1 9 1 2 2.4048373905 0.0000000000
1 9 2 2 -1.5875153824 0.0000000000
1 9 3 2 -0.5225579433 0.0000000000
1 9 1 3 0.0875517589 0.0000000000
1 9 2 3 -0.1110553737 -0.0000000000
1 9 3 3 -0.1106477941 0.0000000000
1 9 1 4 0.3689071827 -0.0000000000
1 9 2 4 -0.1216210952 -0.0000000000
1 9 3 4 -0.1000820726 -0.0000000000
1 9 1 5 0.1117673901 -0.0000000000
1 9 2 5 0.1485836906 -0.0000000000
1 9 3 5 -0.0235207930 -0.0000000000
1 9 1 6 0.0998449880 -0.0000000000
1 9 2 6 -0.0466908476 0.0000000000
1 9 3 6 -0.0115983909 0.0000000000
1 9 1 7 -0.5936813639 0.0000000000
1 9 2 7 0.1427486289 0.0000000000
1 9 3 7 0.1626575172 0.0000000000
1 9 1 8 0.2238274763 0.0000000000
1 9 2 8 0.2915251523 -0.0000000000
1 9 3 8 -0.6548513229 -0.0000000000
1 9 1 9 37.2514968921 0.0000000000
1 9 2 9 4.0068478689 0.0000000000
1 9 3 9 -1.8265084765 0.0000000000
1 9 1 10 -1.4794569696 0.0000000000
1 9 2 10 0.4568209017 0.0000000000
1 9 3 10 0.2605586865 -0.0000000000
1 9 1 11 -1.1254437637 -0.0000000000
1 9 2 11 0.9122806620 -0.0000000000
1 9 3 11 0.1065815508 0.0000000000
1 9 1 12 -1.7879405641 0.0000000000
1 9 2 12 -0.1663240956 0.0000000000
1 9 3 12 0.9771323299 0.0000000000
2 9 1 1 -1.5875153824 -0.0000000000
2 9 2 1 2.4048373905 -0.0000000000
2 9 3 1 -0.2947640648 0.0000000000
2 9 1 2 -3.8832925439 0.0000000000
2 9 2 2 -35.6655931722 0.0000000000
2 9 3 2 37.7756664980 0.0000000000
2 9 1 3 -0.1216210952 -0.0000000000
2 9 2 3 0.3689071827 0.0000000000
2 9 3 3 -0.1472040149 0.0000000000
2 9 1 4 -0.1110553737 -0.0000000000
2 9 2 4 0.0875517589 -0.0000000000
2 9 3 4 0.1341514089 0.0000000000
2 9 1 5 -0.0466908476 -0.0000000000
2 9 2 5 0.0998449880 -0.0000000000
2 9 3 5 -0.0415557495 -0.0000000000
2 9 1 6 0.1485836906 0.0000000000
2 9 2 6 0.1117673901 0.0000000000
2 9 3 6 -0.2368302877 -0.0000000000
2 9 1 7 0.2915251523 0.0000000000
2 9 2 7 0.2238274763 -0.0000000000
2 9 3 7 0.1394986944 0.0000000000
2 9 1 8 0.1427486289 -0.0000000000
2 9 2 8 -0.5936813639 0.0000000000
2 9 3 8 0.2882752177 -0.0000000000
2 9 1 9 4.0068478689 0.0000000000
2 9 2 9 37.2514968921 0.0000000000
2 9 3 9 -39.4318362846 0.0000000000
2 9 1 10 0.4568209017 0.0000000000
2 9 2 10 -1.4794569696 0.0000000000
2 9 3 10 0.7620773815 0.0000000000
2 9 1 11 0.9122806620 -0.0000000000
2 9 2 11 -1.1254437637 -0.0000000000
2 9 3 11 0.1065815508 0.0000000000
2 9 1 12 -0.1663240956 0.0000000000
2 9 2 12 -1.7879405641 -0.0000000000
2 9 3 12 0.9771323299 0.0000000000
3 9 1 1 -0.5225579433 -0.0000000000
3 9 2 1 -0.2947640648 0.0000000000
3 9 3 1 2.4048373905 0.0000000000
3 9 1 2 1.7732192181 0.0000000000
3 9 2 2 37.7756664980 0.0000000000
3 9 3 2 -35.6655931722 0.0000000000
3 9 1 3 -0.1000820726 0.0000000000
3 9 2 3 -0.1472040149 0.0000000000
3 9 3 3 0.3689071827 -0.0000000000
3 9 1 4 -0.1106477941 -0.0000000000
3 9 2 4 0.1341514089 0.0000000000
3 9 3 4 0.0875517589 0.0000000000
3 9 1 5 -0.0235207930 -0.0000000000
3 9 2 5 -0.2368302877 -0.0000000000
3 9 3 5 0.1117673901 0.0000000000
3 9 1 6 -0.0115983909 0.0000000000
3 9 2 6 -0.0415557495 -0.0000000000
3 9 3 6 0.0998449880 0.0000000000
3 9 1 7 0.1626575172 0.0000000000
3 9 2 7 0.2882752177 0.0000000000
3 9 3 7 -0.5936813639 0.0000000000
3 9 1 8 -0.6548513229 -0.0000000000
3 9 2 8 0.1394986944 -0.0000000000
3 9 3 8 0.2238274763 0.0000000000
3 9 1 9 -1.8265084765 0.0000000000
3 9 2 9 -39.4318362846 0.0000000000
3 9 3 9 37.2514968921 0.0000000000
3 9 1 10 0.2605586865 -0.0000000000
3 9 2 10 0.7620773815 0.0000000000
3 9 3 10 -1.4794569696 0.0000000000
3 9 1 11 0.1065815508 0.0000000000
3 9 2 11 0.1065815508 0.0000000000
3 9 3 11 -1.1254437637 0.0000000000
3 9 1 12 0.9771323299 0.0000000000
3 9 2 12 0.9771323299 0.0000000000
3 9 3 12 -1.7879405641 0.0000000000
1 10 1 1 0.0875517589 0.0000000000
1 10 2 1 -0.1110553737 -0.0000000000
1 10 3 1 -0.1106477941 -0.0000000000
1 10 1 2 0.3689071827 0.0000000000
1 10 2 2 -0.1216210952 0.0000000000
1 10 3 2 -0.1000820726 0.0000000000
1 10 1 3 -35.6655931722 0.0000000000
1 10 2 3 -3.8832925439 0.0000000000
1 10 3 3 1.7732192181 -0.0000000000
1 10 1 4 2.4048373905 -0.0000000000
1 10 2 4 -1.5875153824 -0.0000000000
1 10 3 4 -0.5225579433 0.0000000000
1 10 1 5 -0.5936813639 0.0000000000
1 10 2 5 0.1427486289 0.0000000000
1 10 3 5 0.1626575172 -0.0000000000
1 10 1 6 0.2238274763 0.0000000000
1 10 2 6 0.2915251523 0.0000000000
1 10 3 6 -0.6548513229 0.0000000000
1 10 1 7 0.1117673901 -0.0000000000
1 10 2 7 0.1485836906 0.0000000000
1 10 3 7 -0.0235207930 -0.0000000000
1 10 1 8 0.0998449880 -0.0000000000
1 10 2 8 -0.0466908476 0.0000000000
1 10 3 8 -0.0115983909 0.0000000000
1 10 1 9 -1.4794569696 -0.0000000000
1 10 2 9 0.4568209017 -0.0000000000
1 10 3 9 0.2605586865 0.0000000000
1 10 1 10 37.2514968921 0.0000000000
1 10 2 10 4.0068478689 0.0000000000
1 10 3 10 -1.8265084765 0.0000000000
1 10 1 11 -1.7879405641 -0.0000000000
1 10 2 11 -0.1663240956 -0.0000000000
1 10 3 11 0.9771323299 -0.0000000000
1 10 1 12 -1.1254437637 -0.0000000000
1 10 2 12 0.9122806620 0.0000000000
1 10 3 12 0.1065815508 -0.0000000000
2 10 1 1 -0.1216210952 -0.0000000000
2 10 2 1 0.3689071827 -0.0000000000
2 10 3 1 -0.1472040149 0.0000000000
2 10 1 2 -0.1110553737 0.0000000000
2 10 2 2 0.0875517589 -0.0000000000
2 10 3 2 0.1341514089 -0.0000000000
2 10 1 3 -1.5875153824 0.0000000000
2 10 2 3 2.4048373905 -0.0000000000
2 10 3 3 -0.2947640648 -0.0000000000
2 10 1 4 -3.8832925439 -0.0000000000
2 10 2 4 -35.6655931722 -0.0000000000
2 10 3 4 37.7756664980 -0.0000000000
2 10 1 5 0.2915251523 0.0000000000
2 10 2 5 0.2238274763 0.0000000000
2 10 3 5 0.1394986944 0.0000000000
2 10 1 6 0.1427486289 0.0000000000
2 10 2 6 -0.5936813639 0.0000000000
2 10 3 6 0.2882752177 0.0000000000
2 10 1 7 -0.0466908476 0.0000000000
2 10 2 7 0.0998449880 -0.0000000000
2 10 3 7 -0.0415557495 0.0000000000
2 10 1 8 0.1485836906 0.0000000000
2 10 2 8 0.1117673901 0.0000000000
2 10 3 8 -0.2368302877 -0.0000000000
2 10 1 9 0.4568209017 -0.0000000000
2 10 2 9 -1.4794569696 -0.0000000000
2 10 3 9 0.7620773815 -0.0000000000
2 10 1 10 4.0068478689 0.0000000000
2 10 2 10 37.2514968921 0.0000000000
2 10 3 10 -39.4318362846 0.0000000000
2 10 1 11 -0.1663240956 -0.0000000000
2 10 2 11 -1.7879405641 0.0000000000
2 10 3 11 0.9771323299 0.0000000000
2 10 1 12 0.9122806620 0.0000000000
2 10 2 12 -1.1254437637 -0.0000000000
2 10 3 12 0.1065815508 -0.0000000000
3 10 1 1 -0.1000820726 -0.0000000000
3 10 2 1 -0.1472040149 0.0000000000
3 10 3 1 0.3689071827 -0.0000000000
3 10 1 2 -0.1106477941 0.0000000000
3 10 2 2 0.1341514089 -0.0000000000
3 10 3 2 0.0875517589 -0.0000000000
3 10 1 3 -0.5225579433 -0.0000000000
3 10 2 3 -0.2947640648 -0.0000000000
3 10 3 3 2.4048373905 0.0000000000
3 10 1 4 1.7732192181 0.0000000000
3 10 2 4 37.7756664980 -0.0000000000
3 10 3 4 -35.6655931722 0.0000000000
3 10 1 5 0.1626575172 -0.0000000000
3 10 2 5 0.2882752177 0.0000000000
3 10 3 5 -0.5936813639 -0.0000000000
3 10 1 6 -0.6548513229 0.0000000000
3 10 2 6 0.1394986944 0.0000000000
3 10 3 6 0.2238274763 0.0000000000
3 10 1 7 -0.0235207930 -0.0000000000
3 10 2 7 -0.2368302877 0.0000000000
3 10 3 7 0.1117673901 0.0000000000
3 10 1 8 -0.0115983909 0.0000000000
3 10 2 8 -0.0415557495 -0.0000000000
3 10 3 8 0.0998449880 -0.0000000000
3 10 1 9 0.2605586865 0.0000000000
3 10 2 9 0.7620773815 -0.0000000000
3 10 3 9 -1.4794569696 -0.0000000000
3 10 1 10 -1.8265084765 0.0000000000
3 10 2 10 -39.4318362846 0.0000000000
3 10 3 10 37.2514968921 0.0000000000
3 10 1 11 0.9771323299 -0.0000000000
3 10 2 11 0.9771323299 0.0000000000
3 10 3 11 -1.7879405641 0.0000000000
3 10 1 12 0.1065815508 -0.0000000000
3 10 2 12 0.1065815508 -0.0000000000
3 10 3 12 -1.1254437637 -0.0000000000
1 11 1 1 0.0998449880 0.0000000000
1 11 2 1 -0.0466908476 -0.0000000000
1 11 3 1 -0.0415557495 0.0000000000
1 11 1 2 0.1117673901 0.0000000000
1 11 2 2 0.1485836906 0.0000000000
1 11 3 2 -0.2368302877 0.0000000000
1 11 1 3 0.2238274763 -0.0000000000
1 11 2 3 0.2915251523 0.0000000000
1 11 3 3 0.1394986944 0.0000000000
1 11 1 4 -0.5936813639 -0.0000000000
1 11 2 4 0.1427486289 0.0000000000
1 11 3 4 0.2882752177 0.0000000000
1 11 1 5 2.4048373905 0.0000000000
1 11 2 5 -1.5875153824 0.0000000000
1 11 3 5 -0.2947640648 -0.0000000000
1 11 1 6 -35.6655931722 -0.0000000000
1 11 2 6 -3.8832925439 0.0000000000
1 11 3 6 37.7756664980 -0.0000000000
1 11 1 7 0.3689071827 -0.0000000000
1 11 2 7 -0.1216210952 0.0000000000
1 11 3 7 -0.1472040149 -0.0000000000
1 11 1 8 0.0875517589 -0.0000000000
1 11 2 8 -0.1110553737 0.0000000000
1 11 3 8 0.1341514089 -0.0000000000
1 11 1 9 -1.1254437637 0.0000000000
1 11 2 9 0.9122806620 0.0000000000
1 11 3 9 0.1065815508 -0.0000000000
1 11 1 10 -1.7879405641 0.0000000000
1 11 2 10 -0.1663240956 0.0000000000
1 11 3 10 0.9771323299 0.0000000000
1 11 1 11 37.2514968921 0.0000000000
1 11 2 11 4.0068478689 0.0000000000
1 11 3 11 -39.4318362846 0.0000000000
1 11 1 12 -1.4794569696 -0.0000000000
1 11 2 12 0.4568209017 0.0000000000
1 11 3 12 0.7620773815 0.0000000000
2 11 1 1 0.1485836906 -0.0000000000
2 11 2 1 0.1117673901 -0.0000000000
2 11 3 1 -0.0235207930 -0.0000000000
2 11 1 2 -0.0466908476 0.0000000000
2 11 2 2 0.0998449880 -0.0000000000
2 11 3 2 -0.0115983909 -0.0000000000
2 11 1 3 0.1427486289 0.0000000000
2 11 2 3 -0.5936813639 0.0000000000
2 11 3 3 0.1626575172 -0.0000000000
2 11 1 4 0.2915251523 0.0000000000
2 11 2 4 0.2238274763 -0.0000000000
2 11 3 4 -0.6548513229 -0.0000000000
2 11 1 5 -3.8832925439 0.0000000000
2 11 2 5 -35.6655931722 -0.0000000000
2 11 3 5 1.7732192181 -0.0000000000
2 11 1 6 -1.5875153824 0.0000000000
2 11 2 6 2.4048373905 -0.0000000000
2 11 3 6 -0.5225579433 -0.0000000000
2 11 1 7 -0.1110553737 0.0000000000
2 11 2 7 0.0875517589 -0.0000000000
2 11 3 7 -0.1106477941 -0.0000000000
2 11 1 8 -0.1216210952 0.0000000000
2 11 2 8 0.3689071827 -0.0000000000
2 11 3 8 -0.1000820726 0.0000000000
2 11 1 9 0.9122806620 0.0000000000
2 11 2 9 -1.1254437637 0.0000000000
2 11 3 9 0.1065815508 -0.0000000000
2 11 1 10 -0.1663240956 0.0000000000
2 11 2 10 -1.7879405641 -0.0000000000
2 11 3 10 0.9771323299 -0.0000000000
2 11 1 11 4.0068478689 0.0000000000
2 11 2 11 37.2514968921 0.0000000000
2 11 3 11 -1.8265084765 0.0000000000
2 11 1 12 0.4568209017 0.0000000000
2 11 2 12 -1.4794569696 0.0000000000
2 11 3 12 0.2605586865 -0.0000000000
3 11 1 1 -0.2368302877 0.0000000000
3 11 2 1 -0.0235207930 -0.0000000000
3 11 3 1 0.1117673901 -0.0000000000
3 11 1 2 -0.0415557495 0.0000000000
3 11 2 2 -0.0115983909 -0.0000000000
3 11 3 2 0.0998449880 -0.0000000000
3 11 1 3 0.2882752177 0.0000000000
3 11 2 3 0.1626575172 -0.0000000000
3 11 3 3 -0.5936813639 -0.0000000000
3 11 1 4 0.1394986944 0.0000000000
3 11 2 4 -0.6548513229 -0.0000000000
3 11 3 4 0.2238274763 0.0000000000
3 11 1 5 -0.2947640648 -0.0000000000
3 11 2 5 -0.5225579433 -0.0000000000
3 11 3 5 2.4048373905 -0.0000000000
3 11 1 6 37.7756664980 -0.0000000000
3 11 2 6 1.7732192181 -0.0000000000
3 11 3 6 -35.6655931722 -0.0000000000
3 11 1 7 -0.1472040149 -0.0000000000
3 11 2 7 -0.1000820726 -0.0000000000
3 11 3 7 0.3689071827 0.0000000000
3 11 1 8 0.1341514089 -0.0000000000
3 11 2 8 -0.1106477941 0.0000000000
3 11 3 8 0.0875517589 -0.0000000000
3 11 1 9 0.1065815508 -0.0000000000
3 11 2 9 0.1065815508 -0.0000000000
3 11 3 9 -1.1254437637 -0.0000000000
3 11 1 10 0.9771323299 0.0000000000
3 11 2 10 0.9771323299 -0.0000000000
3 11 3 10 -1.7879405641 -0.0000000000
3 11 1 11 -39.4318362846 0.0000000000
3 11 2 11 -1.8265084765 0.0000000000
3 11 3 11 37.2514968921 0.0000000000
3 11 1 12 0.7620773815 0.0000000000
3 11 2 12 0.2605586865 -0.0000000000
3 11 3 12 -1.4794569696 0.0000000000
1 12 1 1 0.2238274763 -0.0000000000
1 12 2 1 0.2915251523 -0.0000000000
1 12 3 1 0.1394986944 -0.0000000000
1 12 1 2 -0.5936813639 -0.0000000000
1 12 2 2 0.1427486289 -0.0000000000
1 12 3 2 0.2882752177 -0.0000000000
1 12 1 3 0.0998449880 0.0000000000
1 12 2 3 -0.0466908476 0.0000000000
1 12 3 3 -0.0415557495 -0.0000000000
1 12 1 4 0.1117673901 -0.0000000000
1 12 2 4 0.1485836906 -0.0000000000
1 12 3 4 -0.2368302877 0.0000000000
1 12 1 5 0.3689071827 0.0000000000
1 12 2 5 -0.1216210952 -0.0000000000
1 12 3 5 -0.1472040149 -0.0000000000
1 12 1 6 0.0875517589 0.0000000000
1 12 2 6 -0.1110553737 0.0000000000
1 12 3 6 0.1341514089 0.0000000000
1 12 1 7 2.4048373905 0.0000000000
1 12 2 7 -1.5875153824 -0.0000000000
1 12 3 7 -0.2947640648 -0.0000000000
1 12 1 8 -35.6655931722 0.0000000000
1 12 2 8 -3.8832925439 0.0000000000
1 12 3 8 37.7756664980 0.0000000000
1 12 1 9 -1.7879405641 -0.0000000000
1 12 2 9 -0.1663240956 -0.0000000000
1 12 3 9 0.9771323299 -0.0000000000
1 12 1 10 -1.1254437637 0.0000000000
1 12 2 10 0.9122806620 -0.0000000000
1 12 3 10 0.1065815508 0.0000000000
1 12 1 11 -1.4794569696 0.0000000000
1 12 2 11 0.4568209017 -0.0000000000
1 12 3 11 0.7620773815 -0.0000000000
1 12 1 12 37.2514968921 0.0000000000
1 12 2 12 4.0068478689 0.0000000000
1 12 3 12 -39.4318362846 0.0000000000
2 12 1 1 0.1427486289 -0.0000000000
2 12 2 1 -0.5936813639 -0.0000000000
2 12 3 1 0.1626575172 0.0000000000
2 12 1 2 0.2915251523 -0.0000000000
2 12 2 2 0.2238274763 -0.0000000000
2 12 3 2 -0.6548513229 0.0000000000
2 12 1 3 0.1485836906 0.0000000000
2 12 2 3 0.1117673901 0.0000000000
2 12 3 3 -0.0235207930 0.0000000000
2 12 1 4 -0.0466908476 -0.0000000000
2 12 2 4 0.0998449880 0.0000000000
2 12 3 4 -0.0115983909 0.0000000000
2 12 1 5 -0.1110553737 -0.0000000000
2 12 2 5 0.0875517589 0.0000000000
2 12 3 5 -0.1106477941 -0.0000000000
2 12 1 6 -0.1216210952 0.0000000000
2 12 2 6 0.3689071827 0.0000000000
2 12 3 6 -0.1000820726 0.0000000000
2 12 1 7 -3.8832925439 -0.0000000000
2 12 2 7 -35.6655931722 0.0000000000
2 12 3 7 1.7732192181 0.0000000000
2 12 1 8 -1.5875153824 0.0000000000
2 12 2 8 2.4048373905 0.0000000000
2 12 3 8 -0.5225579433 -0.0000000000
2 12 1 9 -0.1663240956 -0.0000000000
2 12 2 9 -1.7879405641 0.0000000000
2 12 3 9 0.9771323299 -0.0000000000
2 12 1 10 0.9122806620 -0.0000000000
2 12 2 10 -1.1254437637 0.0000000000
2 12 3 10 0.1065815508 0.0000000000
2 12 1 11 0.4568209017 -0.0000000000
2 12 2 11 -1.4794569696 -0.0000000000
2 12 3 11 0.2605586865 0.0000000000
2 12 1 12 4.0068478689 0.0000000000
2 12 2 12 37.2514968921 0.0000000000
2 12 3 12 -1.8265084765 0.0000000000
3 12 1 1 0.2882752177 -0.0000000000
3 12 2 1 0.1626575172 0.0000000000
3 12 3 1 -0.5936813639 -0.0000000000
3 12 1 2 0.1394986944 -0.0000000000
3 12 2 2 -0.6548513229 0.0000000000
3 12 3 2 0.2238274763 0.0000000000
3 12 1 3 -0.2368302877 -0.0000000000
3 12 2 3 -0.0235207930 0.0000000000
3 12 3 3 0.1117673901 0.0000000000
3 12 1 4 -0.0415557495 0.0000000000
3 12 2 4 -0.0115983909 0.0000000000
3 12 3 4 0.0998449880 0.0000000000
3 12 1 5 -0.1472040149 -0.0000000000
3 12 2 5 -0.1000820726 -0.0000000000
3 12 3 5 0.3689071827 0.0000000000
3 12 1 6 0.1341514089 0.0000000000
3 12 2 6 -0.1106477941 0.0000000000
3 12 3 6 0.0875517589 -0.0000000000
3 12 1 7 -0.2947640648 -0.0000000000
3 12 2 7 -0.5225579433 0.0000000000
3 12 3 7 2.4048373905 0.0000000000
3 12 1 8 37.7756664980 0.0000000000
3 12 2 8 1.7732192181 -0.0000000000
3 12 3 8 -35.6655931722 0.0000000000
3 12 1 9 0.9771323299 -0.0000000000
3 12 2 9 0.9771323299 -0.0000000000
3 12 3 9 -1.7879405641 -0.0000000000
3 12 1 10 0.1065815508 0.0000000000
3 12 2 10 0.1065815508 0.0000000000
3 12 3 10 -1.1254437637 0.0000000000
3 12 1 11 0.7620773815 -0.0000000000
3 12 2 11 0.2605586865 0.0000000000
3 12 3 11 -1.4794569696 -0.0000000000
3 12 1 12 -39.4318362846 0.0000000000
3 12 2 12 -1.8265084765 0.0000000000
3 12 3 12 37.2514968921 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 9 0.0659374825 -0.0000000000
1 1 2 9 0.0000000000 0.0000000000
1 1 3 9 0.0000000000 0.0000000000
1 1 1 10 0.0069303246 -0.0000000000
1 1 2 10 -0.0000000000 0.0000000000
1 1 3 10 -0.0000000000 0.0000000000
1 1 1 11 0.0027578068 0.0000000000
1 1 2 11 -0.0000000000 0.0000000000
1 1 3 11 -0.0000000000 0.0000000000
1 1 1 12 -0.0134698012 -0.0000000000
1 1 2 12 -0.0000000000 0.0000000000
1 1 3 12 -0.0000000000 0.0000000000
2 1 1 9 0.0000000000 0.0000000000
2 1 2 9 -0.5001565722 0.0000000000
2 1 3 9 -0.3857040966 0.0000000000
2 1 1 10 -0.0000000000 0.0000000000
2 1 2 10 0.0038384665 -0.0000000000
2 1 3 10 -0.0031480764 -0.0000000000
2 1 1 11 -0.0000000000 0.0000000000
2 1 2 11 -0.0010434391 -0.0000000000
2 1 3 11 0.0019766745 -0.0000000000
2 1 1 12 -0.0000000000 0.0000000000
2 1 2 12 0.0009053064 0.0000000000
2 1 3 12 0.0072103685 0.0000000000
3 1 1 9 0.0000000000 0.0000000000
3 1 2 9 -0.4352087961 0.0000000000
3 1 3 9 -0.2881405842 0.0000000000
3 1 1 10 -0.0000000000 0.0000000000
3 1 2 10 -0.0029195227 -0.0000000000
3 1 3 10 0.0016648130 -0.0000000000
3 1 1 11 -0.0000000000 0.0000000000
3 1 2 11 -0.0022338965 -0.0000000000
3 1 3 11 0.0023322987 -0.0000000000
3 1 1 12 -0.0000000000 0.0000000000
3 1 2 12 0.0104180183 0.0000000000
3 1 3 12 0.0004792470 0.0000000000
1 2 1 9 0.0659374825 -0.0000000000
1 2 2 9 0.0000000000 -0.0000000000
1 2 3 9 0.0000000000 -0.0000000000
1 2 1 10 0.0069303246 0.0000000000
1 2 2 10 -0.0000000000 -0.0000000000
1 2 3 10 -0.0000000000 -0.0000000000
1 2 1 11 0.0027578068 0.0000000000
1 2 2 11 0.0000000000 0.0000000000
1 2 3 11 0.0000000000 0.0000000000
1 2 1 12 -0.0134698012 -0.0000000000
1 2 2 12 0.0000000000 -0.0000000000
1 2 3 12 0.0000000000 -0.0000000000
2 2 1 9 0.0000000000 -0.0000000000
2 2 2 9 -0.5001565722 -0.0000000000
2 2 3 9 0.3857040966 -0.0000000000
2 2 1 10 -0.0000000000 -0.0000000000
2 2 2 10 0.0038384665 -0.0000000000
2 2 3 10 0.0031480764 -0.0000000000
2 2 1 11 0.0000000000 0.0000000000
2 2 2 11 -0.0010434391 -0.0000000000
2 2 3 11 -0.0019766745 -0.0000000000
2 2 1 12 0.0000000000 -0.0000000000
2 2 2 12 0.0009053064 -0.0000000000
2 2 3 12 -0.0072103685 0.0000000000
3 2 1 9 0.0000000000 -0.0000000000
3 2 2 9 0.4352087961 -0.0000000000
3 2 3 9 -0.2881405842 -0.0000000000
3 2 1 10 -0.0000000000 -0.0000000000
3 2 2 10 0.0029195227 -0.0000000000
3 2 3 10 0.0016648130 -0.0000000000
3 2 1 11 0.0000000000 0.0000000000
3 2 2 11 0.0022338965 -0.0000000000
3 2 3 11 0.0023322987 -0.0000000000
3 2 1 12 0.0000000000 -0.0000000000
3 2 2 12 -0.0104180183 0.0000000000
3 2 3 12 0.0004792470 0.0000000000
1 3 1 9 0.0069303246 -0.0000000000
1 3 2 9 -0.0000000000 0.0000000000
1 3 3 9 -0.0000000000 -0.0000000000
1 3 1 10 0.0659374825 0.0000000000
1 3 2 10 0.0000000000 -0.0000000000
1 3 3 10 0.0000000000 0.0000000000
1 3 1 11 -0.0134698012 0.0000000000
1 3 2 11 -0.0000000000 -0.0000000000
1 3 3 11 -0.0000000000 -0.0000000000
1 3 1 12 0.0027578068 -0.0000000000
1 3 2 12 -0.0000000000 -0.0000000000
1 3 3 12 -0.0000000000 -0.0000000000
2 3 1 9 -0.0000000000 0.0000000000
2 3 2 9 0.0038384665 -0.0000000000
2 3 3 9 -0.0031480764 -0.0000000000
2 3 1 10 0.0000000000 -0.0000000000
2 3 2 10 -0.5001565722 -0.0000000000
2 3 3 10 -0.3857040966 -0.0000000000
2 3 1 11 -0.0000000000 -0.0000000000
2 3 2 11 0.0009053064 0.0000000000
2 3 3 11 0.0072103685 0.0000000000
2 3 1 12 -0.0000000000 -0.0000000000
2 3 2 12 -0.0010434391 -0.0000000000
2 3 3 12 0.0019766745 -0.0000000000
3 3 1 9 -0.0000000000 -0.0000000000
3 3 2 9 -0.0029195227 -0.0000000000
3 3 3 9 0.0016648130 0.0000000000
3 3 1 10 0.0000000000 0.0000000000
3 3 2 10 -0.4352087961 -0.0000000000
3 3 3 10 -0.2881405842 -0.0000000000
3 3 1 11 -0.0000000000 -0.0000000000
3 3 2 11 0.0104180183 0.0000000000
3 3 3 11 0.0004792470 0.0000000000
3 3 1 12 -0.0000000000 -0.0000000000
3 3 2 12 -0.0022338965 -0.0000000000
3 3 3 12 0.0023322987 -0.0000000000
1 4 1 9 0.0069303246 0.0000000000
1 4 2 9 -0.0000000000 0.0000000000
1 4 3 9 -0.0000000000 0.0000000000
1 4 1 10 0.0659374825 0.0000000000
1 4 2 10 0.0000000000 -0.0000000000
1 4 3 10 0.0000000000 0.0000000000
1 4 1 11 -0.0134698012 0.0000000000
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1 12 3 6 0.0029195227 0.0000000000
1 12 1 7 -0.5001577267 0.0000000000
1 12 2 7 -0.0000000000 0.0000000000
1 12 3 7 -0.4352087961 -0.0000000000
1 12 1 8 -0.5001577267 0.0000000000
1 12 2 8 0.0000000000 0.0000000000
1 12 3 8 0.4352087961 0.0000000000
1 12 1 9 -0.0253377573 -0.0000000000
1 12 2 9 0.0000000000 -0.0000000000
1 12 3 9 0.0000000000 -0.0000000000
1 12 1 10 -0.0318394442 0.0000000000
1 12 2 10 -0.0000000000 0.0000000000
1 12 3 10 -0.0000000000 0.0000000000
1 12 1 11 -0.0380905713 -0.0000000000
1 12 2 11 0.0000000000 -0.0000000000
1 12 3 11 -0.0000000000 -0.0000000000
1 12 1 12 1.1070308880 0.0000000000
1 12 2 12 0.0000000000 0.0000000000
1 12 3 12 0.0000000000 0.0000000000
2 12 1 1 -0.0000000000 -0.0000000000
2 12 2 1 0.0009050004 -0.0000000000
2 12 3 1 0.0104180183 -0.0000000000
2 12 1 2 0.0000000000 0.0000000000
2 12 2 2 0.0009050004 0.0000000000
2 12 3 2 -0.0104180183 -0.0000000000
2 12 1 3 -0.0000000000 0.0000000000
2 12 2 3 -0.0010433384 0.0000000000
2 12 3 3 -0.0022338965 0.0000000000
2 12 1 4 0.0000000000 0.0000000000
2 12 2 4 -0.0010433384 0.0000000000
2 12 3 4 0.0022338965 -0.0000000000
2 12 1 5 -0.0000000000 -0.0000000000
2 12 2 5 0.0069282240 0.0000000000
2 12 3 5 -0.0000000000 -0.0000000000
2 12 1 6 -0.0000000000 0.0000000000
2 12 2 6 0.0069282240 0.0000000000
2 12 3 6 -0.0000000000 0.0000000000
2 12 1 7 0.0000000000 0.0000000000
2 12 2 7 0.0659397914 0.0000000000
2 12 3 7 0.0000000000 -0.0000000000
2 12 1 8 0.0000000000 0.0000000000
2 12 2 8 0.0659397914 0.0000000000
2 12 3 8 0.0000000000 0.0000000000
2 12 1 9 0.0000000000 -0.0000000000
2 12 2 9 -0.0253377573 -0.0000000000
2 12 3 9 0.0000000000 -0.0000000000
2 12 1 10 -0.0000000000 0.0000000000
2 12 2 10 -0.0318394442 0.0000000000
2 12 3 10 -0.0000000000 0.0000000000
2 12 1 11 0.0000000000 -0.0000000000
2 12 2 11 -0.0224181121 -0.0000000000
2 12 3 11 0.0000000000 0.0000000000
2 12 1 12 0.0000000000 0.0000000000
2 12 2 12 -0.0681356060 0.0000000000
2 12 3 12 0.0000000000 0.0000000000
3 12 1 1 -0.0000000000 -0.0000000000
3 12 2 1 0.0072099462 -0.0000000000
3 12 3 1 0.0004792470 -0.0000000000
3 12 1 2 0.0000000000 0.0000000000
3 12 2 2 -0.0072099462 -0.0000000000
3 12 3 2 0.0004792470 -0.0000000000
3 12 1 3 -0.0000000000 0.0000000000
3 12 2 3 0.0019768135 0.0000000000
3 12 3 3 0.0023322987 0.0000000000
3 12 1 4 0.0000000000 0.0000000000
3 12 2 4 -0.0019768135 -0.0000000000
3 12 3 4 0.0023322987 0.0000000000
3 12 1 5 -0.0031473516 -0.0000000000
3 12 2 5 -0.0000000000 -0.0000000000
3 12 3 5 0.0016648130 0.0000000000
3 12 1 6 0.0031473516 0.0000000000
3 12 2 6 -0.0000000000 0.0000000000
3 12 3 6 0.0016648130 0.0000000000
3 12 1 7 -0.3857048932 -0.0000000000
3 12 2 7 0.0000000000 -0.0000000000
3 12 3 7 -0.2881405842 -0.0000000000
3 12 1 8 0.3857048932 0.0000000000
3 12 2 8 0.0000000000 0.0000000000
3 12 3 8 -0.2881405842 0.0000000000
3 12 1 9 0.0000000000 -0.0000000000
3 12 2 9 0.0000000000 -0.0000000000
3 12 3 9 -0.0290772128 -0.0000000000
3 12 1 10 -0.0000000000 0.0000000000
3 12 2 10 -0.0000000000 0.0000000000
3 12 3 10 -0.0031716220 -0.0000000000
3 12 1 11 -0.0000000000 -0.0000000000
3 12 2 11 0.0000000000 0.0000000000
3 12 3 11 -0.0152156498 -0.0000000000
3 12 1 12 0.0000000000 0.0000000000
3 12 2 12 0.0000000000 0.0000000000
3 12 3 12 0.6138767675 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-1.789219E-03 -1.789219E-03 -1.252500E-03 -1.252500E-03 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.000000E+00 4.406913E-03 4.547723E-03
4.651058E-03 4.739015E-03 6.061993E-03 6.061993E-03 6.266147E-03
6.266147E-03
Phonon frequencies in cm-1 :
- -3.926882E+02 -3.926882E+02 -2.748920E+02 -2.748920E+02 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 0.000000E+00 0.000000E+00 0.000000E+00 9.672055E+02 9.981099E+02
- 1.020789E+03 1.040094E+03 1.330454E+03 1.330454E+03 1.375260E+03
- 1.375260E+03
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
amu 1.00794000E+00 1.59994000E+01
asr 0
chneut 0
diemac 5.00000000E+00
ecut 1.90000000E+01 Hartree
etotal1 -7.0460559443E+01
etotal2 3.7152662605E+01
fcart1 4.0657581468E-19 1.2194531866E-01 8.4418882262E-02
-0.0000000000E+00 -1.2194531866E-01 8.4418882262E-02
-1.2739375527E-18 -1.2194531866E-01 -8.4418882262E-02
-0.0000000000E+00 1.2194531866E-01 -8.4418882262E-02
-1.2194531866E-01 -5.6920614055E-19 -8.4418882262E-02
1.2194531866E-01 -0.0000000000E+00 -8.4418882262E-02
1.2194531866E-01 5.6920614055E-19 8.4418882262E-02
-1.2194531866E-01 -0.0000000000E+00 8.4418882262E-02
-0.0000000000E+00 -1.3877787808E-17 -1.6326334055E-01
2.7755575616E-17 1.3877787808E-17 1.6326334055E-01
-1.3877787808E-17 -0.0000000000E+00 1.6326334055E-01
-1.3877787808E-17 -0.0000000000E+00 -1.6326334055E-01
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
istwfk1 2
istwfk2 1
jdtset 1 2
kptopt1 1
kptopt2 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 8.00000000E+00
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 12
nband 16
ndtset 2
ngfft 32 32 32
nkpt 1
nqpt1 0
nqpt2 1
nstep1 10
nstep2 6
nsym 16
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfatpol 9 9
rfdir 1 0 0
rfphon1 0
rfphon2 1
rprim -5.0000000000E-01 5.0000000000E-01 7.2462000000E-01
5.0000000000E-01 -5.0000000000E-01 7.2462000000E-01
5.0000000000E-01 5.0000000000E-01 -7.2462000000E-01
spgroup 141
strten1 3.2637467783E-03 3.2637467783E-03 3.7052058192E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
0.5000000 -0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 -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 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-10 Hartree
tolwfr1 1.00000000E-22
tolwfr2 0.00000000E+00
typat 1 1 1 1 1 1 1 1 2 2 2 2
xangst 0.0000000000E+00 1.7751990310E+00 1.2027521011E+00
0.0000000000E+00 3.4150980334E-01 1.2027521011E+00
2.1167088344E+00 3.4150980334E-01 1.8648670100E+00
2.1167088344E+00 1.7751990310E+00 1.8648670100E+00
-7.1684461384E-01 1.0583544172E+00 3.3986765656E+00
7.1684461384E-01 1.0583544172E+00 3.3986765656E+00
2.8335534482E+00 1.0583544172E+00 -3.3105745447E-01
1.3998642205E+00 1.0583544172E+00 -3.3105745447E-01
0.0000000000E+00 1.0583544172E+00 6.5272799446E-01
2.1167088344E+00 1.0583544172E+00 2.4148911166E+00
0.0000000000E+00 1.0583544172E+00 3.9487006722E+00
2.1167088344E+00 1.0583544172E+00 -8.8108156109E-01
xcart 0.0000000000E+00 3.3546400000E+00 2.2728720768E+00
0.0000000000E+00 6.4536000000E-01 2.2728720768E+00
4.0000000000E+00 6.4536000000E-01 3.5240879232E+00
4.0000000000E+00 3.3546400000E+00 3.5240879232E+00
-1.3546400000E+00 2.0000000000E+00 6.4225679232E+00
1.3546400000E+00 2.0000000000E+00 6.4225679232E+00
5.3546400000E+00 2.0000000000E+00 -6.2560792320E-01
2.6453600000E+00 2.0000000000E+00 -6.2560792320E-01
0.0000000000E+00 2.0000000000E+00 1.2334771488E+00
4.0000000000E+00 2.0000000000E+00 4.5634828512E+00
0.0000000000E+00 2.0000000000E+00 7.4619628512E+00
4.0000000000E+00 2.0000000000E+00 -1.6650028512E+00
xred 6.1537000000E-01 1.9604000000E-01 4.1933000000E-01
2.7671000000E-01 1.9604000000E-01 8.0670000000E-02
3.8463000000E-01 8.0396000000E-01 5.8067000000E-01
7.2329000000E-01 8.0396000000E-01 9.1933000000E-01
8.0396000000E-01 3.8463000000E-01 8.0670000000E-02
8.0396000000E-01 7.2329000000E-01 4.1933000000E-01
1.9604000000E-01 6.1537000000E-01 9.1933000000E-01
1.9604000000E-01 2.7671000000E-01 5.8067000000E-01
3.5639000000E-01 1.0639000000E-01 2.5000000000E-01
6.4361000000E-01 8.9361000000E-01 7.5000000000E-01
8.9361000000E-01 6.4361000000E-01 2.5000000000E-01
1.0639000000E-01 3.5639000000E-01 7.5000000000E-01
znucl 1.00000 8.00000
================================================================================
- 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] 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
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.6 wall= 2.6
================================================================================
Calculation completed.
.Delivered 13 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.6 wall= 2.6
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