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.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Wed 4 May 2022.
- ( at 13h40 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_beauty/tests/Test_suite/tutoparal_tdfpt_03_MPI24-tdfpt_04_MPI24/tdfpt_03.abi
- output file -> tdfpt_03_MPI24.abo
- root for input files -> tdfpt_03_MPI24i
- root for output files -> tdfpt_03_MPI24o
Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 192 mpssoang = 3 mqgrid = 3533
natom = 29 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 120 mffmem = 1 mkmem = 1
mpw = 1404 nfft = 57600 nkpt = 4
For the susceptibility and dielectric matrices, or tddft :
mgfft = 120 nbnd_in_blk= 15 nfft = 11520 npw = 72
================================================================================
P This job should need less than 38.038 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 30.852 Mbytes ; DEN or POT disk file : 0.441 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
- iomode 1
acell 7.5589045315E+00 7.5589045315E+00 5.2912331721E+01 Bohr
amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
autoparal 1
bandpp 60
chksymtnons 0
densfor_pred 6
ecut 1.50000000E+01 Hartree
- fftalg 312
iprcel 45
ixc -1012
kpt 1.25000000E-01 1.25000000E-01 5.00000000E-01
3.75000000E-01 1.25000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 5.00000000E-01
3.75000000E-01 3.75000000E-01 5.00000000E-01
kptrlatt 4 0 0 0 4 0 0 0 1
kptrlen 3.02356181E+01
P mkmem 1
natom 29
nband 120
ngfft 30 30 192
nkpt 4
- npband 2
- npfft 3
- np_spkpt 4
nsym 8
ntypat 3
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 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 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
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 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 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
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 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
ortalg -2
paral_kgb 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-18
typat 3 3 2 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3
2 1 3 3 3 2 3 3 2
wfoptalg 114
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 -2.2560597002E+00
2.0000000000E+00 2.0000000000E+00 -1.7358821218E+00
0.0000000000E+00 2.0000000000E+00 -1.9382320765E+00
2.0000000000E+00 0.0000000000E+00 3.4528873183E-01
0.0000000000E+00 2.0000000000E+00 -5.5854849961E-02
2.0000000000E+00 2.0000000000E+00 1.7294657512E-01
0.0000000000E+00 0.0000000000E+00 2.1069676394E+00
2.0000000000E+00 2.0000000000E+00 2.1255940918E+00
2.0000000000E+00 0.0000000000E+00 4.1033165069E+00
0.0000000000E+00 2.0000000000E+00 4.0568887933E+00
2.0000000000E+00 2.0000000000E+00 4.0843127188E+00
0.0000000000E+00 0.0000000000E+00 6.0394536283E+00
2.0000000000E+00 2.0000000000E+00 6.0414127394E+00
2.0000000000E+00 0.0000000000E+00 8.0000000001E+00
0.0000000000E+00 2.0000000000E+00 8.0000000001E+00
2.0000000000E+00 2.0000000000E+00 8.0000000001E+00
0.0000000000E+00 0.0000000000E+00 9.9605463718E+00
2.0000000000E+00 2.0000000000E+00 9.9585872607E+00
2.0000000000E+00 0.0000000000E+00 1.1896683493E+01
0.0000000000E+00 2.0000000000E+00 1.1943111207E+01
2.0000000000E+00 2.0000000000E+00 1.1915687281E+01
0.0000000000E+00 0.0000000000E+00 1.3893032361E+01
2.0000000000E+00 2.0000000000E+00 1.3874405908E+01
2.0000000000E+00 0.0000000000E+00 1.5654711268E+01
0.0000000000E+00 2.0000000000E+00 1.6055854850E+01
2.0000000000E+00 2.0000000000E+00 1.5827053425E+01
0.0000000000E+00 0.0000000000E+00 1.8256059700E+01
2.0000000000E+00 2.0000000000E+00 1.7735882122E+01
0.0000000000E+00 2.0000000000E+00 1.7938232077E+01
xcart 0.0000000000E+00 0.0000000000E+00 -4.2633349728E+00
3.7794522658E+00 3.7794522658E+00 -3.2803418091E+00
0.0000000000E+00 3.7794522658E+00 -3.6627278066E+00
3.7794522658E+00 0.0000000000E+00 6.5250113994E-01
0.0000000000E+00 3.7794522658E+00 -1.0555036962E-01
3.7794522658E+00 3.7794522658E+00 3.2682166259E-01
0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
3.7794522658E+00 3.7794522658E+00 4.0167907032E+00
3.7794522658E+00 0.0000000000E+00 7.7541444346E+00
0.0000000000E+00 3.7794522658E+00 7.6664087709E+00
3.7794522658E+00 3.7794522658E+00 7.7182324795E+00
0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
3.7794522658E+00 3.7794522658E+00 3.3515959936E+01
0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
xred 0.0000000000E+00 0.0000000000E+00 -8.0573560721E-02
5.0000000000E-01 5.0000000000E-01 -6.1995790064E-02
0.0000000000E+00 5.0000000000E-01 -6.9222574162E-02
5.0000000000E-01 0.0000000000E+00 1.2331740423E-02
0.0000000000E+00 5.0000000000E-01 -1.9948160700E-03
5.0000000000E-01 5.0000000000E-01 6.1766633970E-03
0.0000000000E+00 0.0000000000E+00 7.5248844266E-02
5.0000000000E-01 5.0000000000E-01 7.5914074707E-02
5.0000000000E-01 0.0000000000E+00 1.4654701810E-01
0.0000000000E+00 5.0000000000E-01 1.4488888548E-01
5.0000000000E-01 5.0000000000E-01 1.4586831138E-01
0.0000000000E+00 0.0000000000E+00 2.1569477244E-01
5.0000000000E-01 5.0000000000E-01 2.1576474069E-01
5.0000000000E-01 0.0000000000E+00 2.8571428572E-01
0.0000000000E+00 5.0000000000E-01 2.8571428572E-01
5.0000000000E-01 5.0000000000E-01 2.8571428572E-01
0.0000000000E+00 0.0000000000E+00 3.5573379899E-01
5.0000000000E-01 5.0000000000E-01 3.5566383074E-01
5.0000000000E-01 0.0000000000E+00 4.2488155333E-01
0.0000000000E+00 5.0000000000E-01 4.2653968596E-01
5.0000000000E-01 5.0000000000E-01 4.2556026005E-01
0.0000000000E+00 0.0000000000E+00 4.9617972717E-01
5.0000000000E-01 5.0000000000E-01 4.9551449673E-01
5.0000000000E-01 0.0000000000E+00 5.5909683101E-01
0.0000000000E+00 5.0000000000E-01 5.7342338750E-01
5.0000000000E-01 5.0000000000E-01 5.6525190804E-01
0.0000000000E+00 0.0000000000E+00 6.5200213215E-01
5.0000000000E-01 5.0000000000E-01 6.3342436150E-01
0.0000000000E+00 5.0000000000E-01 6.4065114560E-01
znucl 56.00000 22.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 29, nkpt: 4, mband: 120, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1404, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 2.32000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.5589045 0.0000000 0.0000000 G(1)= 0.1322943 0.0000000 0.0000000
R(2)= 0.0000000 7.5589045 0.0000000 G(2)= 0.0000000 0.1322943 0.0000000
R(3)= 0.0000000 0.0000000 52.9123317 G(3)= 0.0000000 0.0000000 0.0188992
Unit cell volume ucvol= 3.0232539E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 192
ecut(hartree)= 15.000 => boxcut(ratio)= 2.08129
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Ba.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Ba.psp8
- Ba ONCVPSP-3.3.0 r_core= 2.15444 1.91218 2.15444
- 56.00000 10.00000 171108 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 25.95172195
--- l ekb(1:nproj) -->
0 6.668455 0.685657
1 5.046948 0.410312
2 2.551809 0.419281
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Ti.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Ti.psp8
- Ti ONCVPSP-3.3.0 r_core= 1.35825 1.31050 1.66360
- 22.00000 12.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 14.84362896
--- l ekb(1:nproj) -->
0 11.277028 1.250396
1 1.832338 -0.094357
2 -5.297893 -1.508002
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk_beauty/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/O.psp8
- O ONCVPSP-3.3.0 r_core= 1.35509 1.45563 1.35509
- 8.00000 6.00000 171101 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.27558977
--- l ekb(1:nproj) -->
0 6.026028 0.816167
1 -4.798959 -1.172522
2 -1.033686
pspatm: atomic psp has been read and splines computed
7.43961143E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1393.750 1393.736
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -818.02528298995 -8.180E+02 1.268E-03 9.656E+03
ETOT 2 -818.51228040043 -4.870E-01 3.042E-04 1.231E+04
ETOT 3 -819.56865434160 -1.056E+00 6.431E-04 2.491E+03
ETOT 4 -819.62307169558 -5.442E-02 2.394E-04 2.941E+02
ETOT 5 -819.66511399649 -4.204E-02 5.448E-04 4.471E+01
ETOT 6 -819.66597970952 -8.657E-04 8.056E-05 8.643E+00
ETOT 7 -819.66656558964 -5.859E-04 7.069E-05 2.229E+00
ETOT 8 -819.66659826531 -3.268E-05 2.306E-05 5.431E-01
ETOT 9 -819.66660711287 -8.848E-06 1.194E-05 4.227E-03
ETOT 10 -819.66660764936 -5.365E-07 2.620E-05 5.866E-03
ETOT 11 -819.66660799492 -3.456E-07 1.101E-05 2.683E-04
ETOT 12 -819.66660801967 -2.475E-08 5.650E-06 8.799E-06
ETOT 13 -819.66660802010 -4.302E-10 3.962E-06 8.358E-08
ETOT 14 -819.66660802009 9.095E-12 9.667E-07 2.642E-08
ETOT 15 -819.66660802003 6.605E-11 1.954E-06 2.133E-08
ETOT 16 -819.66660801999 4.115E-11 9.346E-07 5.449E-09
ETOT 17 -819.66660801989 9.368E-11 9.639E-07 1.801E-09
ETOT 18 -819.66660801991 -1.546E-11 5.555E-07 1.401E-10
ETOT 19 -819.66660801989 1.819E-11 3.026E-07 1.916E-11
ETOT 20 -819.66660801991 -1.864E-11 3.572E-07 8.860E-12
ETOT 21 -819.66660801982 9.106E-11 1.686E-07 1.817E-12
ETOT 22 -819.66660801984 -2.683E-11 1.319E-07 6.276E-13
ETOT 23 -819.66660801982 2.103E-11 9.029E-08 1.607E-13
ETOT 24 -819.66660801982 1.933E-12 3.578E-08 5.531E-14
ETOT 25 -819.66660801988 -6.048E-11 3.345E-08 2.473E-14
ETOT 26 -819.66660801985 3.263E-11 1.940E-08 3.706E-15
ETOT 27 -819.66660801983 2.171E-11 1.060E-08 1.523E-15
ETOT 28 -819.66660801985 -2.694E-11 7.501E-09 1.481E-16
ETOT 29 -819.66660801982 3.126E-11 5.173E-10 3.248E-17
ETOT 30 -819.66660801984 -1.614E-11 5.167E-10 1.138E-17
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.62196860E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.03139915E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.47142729E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
potential residual= 1.138E-17 exceeds tolvrs= 1.000E-18
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.5589045, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 52.9123317, ]
lattice_lengths: [ 7.55890, 7.55890, 52.91233, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0232539E+03
convergence: {deltae: -1.614E-11, res2: 1.138E-17, residm: 5.167E-10, diffor: null, }
etotal : -8.19666608E+02
entropy : 0.00000000E+00
fermie : 1.59229188E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.62196860E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.03139915E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.47142729E-03, ]
pressure_GPa: -1.6794E+02
xred :
- [ 0.0000E+00, 0.0000E+00, -8.0574E-02, O]
- [ 5.0000E-01, 5.0000E-01, -6.1996E-02, O]
- [ 0.0000E+00, 5.0000E-01, -6.9223E-02, Ti]
- [ 5.0000E-01, 0.0000E+00, 1.2332E-02, O]
- [ 0.0000E+00, 5.0000E-01, -1.9948E-03, O]
- [ 5.0000E-01, 5.0000E-01, 6.1767E-03, Ti]
- [ 0.0000E+00, 0.0000E+00, 7.5249E-02, Ba]
- [ 5.0000E-01, 5.0000E-01, 7.5914E-02, O]
- [ 5.0000E-01, 0.0000E+00, 1.4655E-01, O]
- [ 0.0000E+00, 5.0000E-01, 1.4489E-01, O]
- [ 5.0000E-01, 5.0000E-01, 1.4587E-01, Ti]
- [ 0.0000E+00, 0.0000E+00, 2.1569E-01, Ba]
- [ 5.0000E-01, 5.0000E-01, 2.1576E-01, O]
- [ 5.0000E-01, 0.0000E+00, 2.8571E-01, O]
- [ 0.0000E+00, 5.0000E-01, 2.8571E-01, O]
- [ 5.0000E-01, 5.0000E-01, 2.8571E-01, Ti]
- [ 0.0000E+00, 0.0000E+00, 3.5573E-01, Ba]
- [ 5.0000E-01, 5.0000E-01, 3.5566E-01, O]
- [ 5.0000E-01, 0.0000E+00, 4.2488E-01, O]
- [ 0.0000E+00, 5.0000E-01, 4.2654E-01, O]
- [ 5.0000E-01, 5.0000E-01, 4.2556E-01, Ti]
- [ 0.0000E+00, 0.0000E+00, 4.9618E-01, Ba]
- [ 5.0000E-01, 5.0000E-01, 4.9551E-01, O]
- [ 5.0000E-01, 0.0000E+00, 5.5910E-01, O]
- [ 0.0000E+00, 5.0000E-01, 5.7342E-01, O]
- [ 5.0000E-01, 5.0000E-01, 5.6525E-01, Ti]
- [ 0.0000E+00, 0.0000E+00, 6.5200E-01, O]
- [ 5.0000E-01, 5.0000E-01, 6.3342E-01, O]
- [ 0.0000E+00, 5.0000E-01, 6.4065E-01, Ti]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -7.19736572E-33, 8.66678993E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, -2.19808126E-02, ]
- [ -0.00000000E+00, -7.19736572E-33, -2.30158423E-02, ]
- [ -0.00000000E+00, -7.19736572E-33, -6.93911463E-03, ]
- [ -0.00000000E+00, -7.19736572E-33, 2.76811012E-02, ]
- [ -0.00000000E+00, -7.19736572E-33, 1.27972881E-02, ]
- [ -0.00000000E+00, -7.19736572E-33, -3.99253884E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, 4.12579279E-03, ]
- [ -0.00000000E+00, -7.19736572E-33, -7.87395954E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, 9.77138199E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, -7.27506605E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, -1.73033840E-05, ]
- [ -0.00000000E+00, -7.19736572E-33, 1.26229140E-05, ]
- [ -0.00000000E+00, -7.19736572E-33, 2.39272204E-19, ]
- [ -0.00000000E+00, -7.19736572E-33, 2.39272204E-19, ]
- [ -0.00000000E+00, -7.19736572E-33, 2.39272204E-19, ]
- [ -0.00000000E+00, -7.19736572E-33, 1.73033840E-05, ]
- [ -0.00000000E+00, -7.19736572E-33, -1.26229140E-05, ]
- [ -0.00000000E+00, -7.19736572E-33, 7.87395954E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, -9.77138199E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, 7.27506605E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, 3.99253884E-04, ]
- [ -0.00000000E+00, -7.19736572E-33, -4.12579279E-03, ]
- [ -0.00000000E+00, -7.19736572E-33, 6.93911463E-03, ]
- [ -0.00000000E+00, -7.19736572E-33, -2.76811012E-02, ]
- [ -0.00000000E+00, -7.19736572E-33, -1.27972881E-02, ]
- [ -0.00000000E+00, -7.19736572E-33, -8.66678993E-04, ]
- [ -0.00000000E+00, 2.01526240E-31, 2.19808126E-02, ]
- [ -0.00000000E+00, -7.19736572E-33, 2.30158423E-02, ]
force_length_stats: {min: 2.39272204E-19, max: 2.76811012E-02, mean: 6.91916219E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.96029100
2 2.00000 6.19779464
3 2.00000 9.14710721
4 2.00000 6.11133371
5 2.00000 6.24396235
6 2.00000 9.23433130
7 2.00000 5.26422830
8 2.00000 6.17915891
9 2.00000 6.16432981
10 2.00000 6.15862684
11 2.00000 9.21978140
12 2.00000 5.25753044
13 2.00000 6.17851119
14 2.00000 6.16194447
15 2.00000 6.16143122
16 2.00000 9.21697078
17 2.00000 5.23688449
18 2.00000 6.18871011
19 2.00000 6.14002522
20 2.00000 6.15038337
21 2.00000 9.20513618
22 2.00000 5.28322944
23 2.00000 6.20536904
24 2.00000 6.10109368
25 2.00000 6.25003800
26 2.00000 9.21217678
27 2.00000 5.98075014
28 2.00000 6.19261665
29 2.00000 9.16310099
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.886E-13; max= 51.667E-11
reduced coordinates (array xred) for 29 atoms
0.000000000000 0.000000000000 -0.080573560721
0.500000000000 0.500000000000 -0.061995790064
0.000000000000 0.500000000000 -0.069222574162
0.500000000000 0.000000000000 0.012331740423
0.000000000000 0.500000000000 -0.001994816070
0.500000000000 0.500000000000 0.006176663397
0.000000000000 0.000000000000 0.075248844266
0.500000000000 0.500000000000 0.075914074707
0.500000000000 0.000000000000 0.146547018105
0.000000000000 0.500000000000 0.144888885476
0.500000000000 0.500000000000 0.145868311384
0.000000000000 0.000000000000 0.215694772438
0.500000000000 0.500000000000 0.215764740693
0.500000000000 0.000000000000 0.285714285716
0.000000000000 0.500000000000 0.285714285716
0.500000000000 0.500000000000 0.285714285716
0.000000000000 0.000000000000 0.355733798995
0.500000000000 0.500000000000 0.355663830740
0.500000000000 0.000000000000 0.424881553328
0.000000000000 0.500000000000 0.426539685957
0.500000000000 0.500000000000 0.425560260049
0.000000000000 0.000000000000 0.496179727167
0.500000000000 0.500000000000 0.495514496725
0.500000000000 0.000000000000 0.559096831010
0.000000000000 0.500000000000 0.573423387503
0.500000000000 0.500000000000 0.565251908036
0.000000000000 0.000000000000 0.652002132154
0.500000000000 0.500000000000 0.633424361497
0.000000000000 0.500000000000 0.640651145595
rms dE/dt= 3.5977E-01; max dE/dt= 1.4647E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.045858006367
2 0.000000000000 0.000000000000 1.163056049576
3 0.000000000000 0.000000000000 1.217821884235
4 0.000000000000 0.000000000000 0.367164735358
5 0.000000000000 0.000000000000 -1.464671611137
6 0.000000000000 0.000000000000 -0.677134355641
7 0.000000000000 0.000000000000 0.021125453950
8 0.000000000000 0.000000000000 -0.218305316883
9 0.000000000000 0.000000000000 0.041662955898
10 0.000000000000 0.000000000000 -0.051702660546
11 0.000000000000 0.000000000000 0.038494070807
12 0.000000000000 0.000000000000 0.000915562397
13 0.000000000000 0.000000000000 -0.000667907814
14 0.000000000000 0.000000000000 0.000000000000
15 0.000000000000 0.000000000000 0.000000000000
16 0.000000000000 0.000000000000 0.000000000000
17 0.000000000000 0.000000000000 -0.000915562397
18 0.000000000000 0.000000000000 0.000667907814
19 0.000000000000 0.000000000000 -0.041662955898
20 0.000000000000 0.000000000000 0.051702660546
21 0.000000000000 0.000000000000 -0.038494070807
22 0.000000000000 0.000000000000 -0.021125453950
23 0.000000000000 0.000000000000 0.218305316883
24 0.000000000000 0.000000000000 -0.367164735358
25 0.000000000000 0.000000000000 1.464671611137
26 0.000000000000 0.000000000000 0.677134355641
27 0.000000000000 0.000000000000 0.045858006367
28 0.000000000000 -0.000000000000 -1.163056049576
29 0.000000000000 0.000000000000 -1.217821884235
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -2.25605970019043
2 2.00000000000000 2.00000000000000 -1.73588212178707
3 0.00000000000000 2.00000000000000 -1.93823207654802
4 2.00000000000000 0.00000000000000 0.34528873183260
5 0.00000000000000 2.00000000000000 -0.05585484996115
6 2.00000000000000 2.00000000000000 0.17294657511612
7 0.00000000000000 0.00000000000000 2.10696763944310
8 2.00000000000000 2.00000000000000 2.12559409180964
9 2.00000000000000 0.00000000000000 4.10331650693177
10 0.00000000000000 2.00000000000000 4.05688879332121
11 2.00000000000000 2.00000000000000 4.08431271875048
12 0.00000000000000 0.00000000000000 6.03945362827379
13 2.00000000000000 2.00000000000000 6.04141273940401
14 2.00000000000000 0.00000000000000 8.00000000006078
15 0.00000000000000 2.00000000000000 8.00000000006078
16 2.00000000000000 2.00000000000000 8.00000000006078
17 0.00000000000000 0.00000000000000 9.96054637184776
18 2.00000000000000 2.00000000000000 9.95858726071755
19 2.00000000000000 0.00000000000000 11.89668349318979
20 0.00000000000000 2.00000000000000 11.94311120680034
21 2.00000000000000 2.00000000000000 11.91568728137107
22 0.00000000000000 0.00000000000000 13.89303236067846
23 2.00000000000000 2.00000000000000 13.87440590831192
24 2.00000000000000 0.00000000000000 15.65471126828896
25 0.00000000000000 2.00000000000000 16.05585485008271
26 2.00000000000000 2.00000000000000 15.82705342500544
27 0.00000000000000 0.00000000000000 18.25605970031198
28 2.00000000000000 2.00000000000000 17.73588212190862
29 0.00000000000000 2.00000000000000 17.93823207666958
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00086667899289
2 -0.00000000000000 -0.00000000000000 -0.02198081263388
3 -0.00000000000000 -0.00000000000000 -0.02301584233069
4 -0.00000000000000 -0.00000000000000 -0.00693911463391
5 -0.00000000000000 -0.00000000000000 0.02768110123866
6 -0.00000000000000 -0.00000000000000 0.01279728814851
7 -0.00000000000000 -0.00000000000000 -0.00039925388398
8 -0.00000000000000 -0.00000000000000 0.00412579279316
9 -0.00000000000000 -0.00000000000000 -0.00078739595370
10 -0.00000000000000 -0.00000000000000 0.00097713819945
11 -0.00000000000000 -0.00000000000000 -0.00072750660489
12 -0.00000000000000 -0.00000000000000 -0.00001730338405
13 -0.00000000000000 -0.00000000000000 0.00001262291403
14 -0.00000000000000 -0.00000000000000 0.00000000000000
15 -0.00000000000000 -0.00000000000000 0.00000000000000
16 -0.00000000000000 -0.00000000000000 0.00000000000000
17 -0.00000000000000 -0.00000000000000 0.00001730338405
18 -0.00000000000000 -0.00000000000000 -0.00001262291403
19 -0.00000000000000 -0.00000000000000 0.00078739595370
20 -0.00000000000000 -0.00000000000000 -0.00097713819945
21 -0.00000000000000 -0.00000000000000 0.00072750660489
22 -0.00000000000000 -0.00000000000000 0.00039925388398
23 -0.00000000000000 -0.00000000000000 -0.00412579279316
24 -0.00000000000000 -0.00000000000000 0.00693911463391
25 -0.00000000000000 -0.00000000000000 -0.02768110123866
26 -0.00000000000000 -0.00000000000000 -0.01279728814851
27 -0.00000000000000 -0.00000000000000 -0.00086667899289
28 -0.00000000000000 0.00000000000000 0.02198081263388
29 -0.00000000000000 -0.00000000000000 0.02301584233069
frms,max,avg= 6.7994043E-03 2.7681101E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.04456642193967
2 -0.00000000000000 -0.00000000000000 -1.13029873627562
3 -0.00000000000000 -0.00000000000000 -1.18352209875078
4 -0.00000000000000 -0.00000000000000 -0.35682359120276
5 -0.00000000000000 -0.00000000000000 1.42341933712497
6 -0.00000000000000 -0.00000000000000 0.65806295986199
7 -0.00000000000000 -0.00000000000000 -0.02053045845157
8 -0.00000000000000 -0.00000000000000 0.21215677772783
9 -0.00000000000000 -0.00000000000000 -0.04048952448847
10 -0.00000000000000 -0.00000000000000 0.05024646223951
11 -0.00000000000000 -0.00000000000000 -0.03740989060945
12 -0.00000000000000 -0.00000000000000 -0.00088977570785
13 -0.00000000000000 -0.00000000000000 0.00064909628286
14 -0.00000000000000 -0.00000000000000 0.00000000000000
15 -0.00000000000000 -0.00000000000000 0.00000000000000
16 -0.00000000000000 -0.00000000000000 0.00000000000000
17 -0.00000000000000 -0.00000000000000 0.00088977570785
18 -0.00000000000000 -0.00000000000000 -0.00064909628286
19 -0.00000000000000 -0.00000000000000 0.04048952448847
20 -0.00000000000000 -0.00000000000000 -0.05024646223951
21 -0.00000000000000 -0.00000000000000 0.03740989060945
22 -0.00000000000000 -0.00000000000000 0.02053045845157
23 -0.00000000000000 -0.00000000000000 -0.21215677772783
24 -0.00000000000000 -0.00000000000000 0.35682359120276
25 -0.00000000000000 -0.00000000000000 -1.42341933712497
26 -0.00000000000000 -0.00000000000000 -0.65806295986199
27 -0.00000000000000 -0.00000000000000 -0.04456642193967
28 -0.00000000000000 0.00000000000000 1.13029873627562
29 -0.00000000000000 -0.00000000000000 1.18352209875078
frms,max,avg= 3.4963940E-01 1.4234193E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.558904531543 7.558904531543 52.912331720798 bohr
= 4.000000000000 4.000000000000 28.000000000000 angstroms
prteigrs : about to open file tdfpt_03_MPI24o_EIG
Fermi (or HOMO) energy (hartree) = 0.15923 Average Vxc (hartree)= -0.36673
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband=120, wtk= 0.25000, kpt= 0.1250 0.1250 0.5000 (reduced coord)
-2.01149 -2.01141 -1.99993 -1.99977 -1.99591 -1.99537 -1.99513 -1.18749
-1.18726 -1.18043 -1.18042 -1.17185 -1.17180 -1.16957 -1.16945 -1.16912
-1.16907 -1.16539 -1.16479 -1.16422 -1.16402 -1.16394 -1.16374 -1.16363
-1.16319 -1.16313 -1.16303 -1.16301 -0.77603 -0.77481 -0.77308 -0.77142
-0.57572 -0.57571 -0.54393 -0.54347 -0.54043 -0.53892 -0.53808 -0.52270
-0.52202 -0.51818 -0.51624 -0.51560 -0.51474 -0.51301 -0.49732 -0.49732
-0.46979 -0.46977 -0.23464 -0.23456 -0.23258 -0.23162 -0.23121 -0.23090
-0.22739 -0.22702 -0.22345 -0.22284 -0.21945 -0.21895 -0.04735 -0.04710
-0.03547 -0.02590 -0.02243 -0.01921 -0.00158 0.00629 0.00831 0.01168
0.01188 0.01653 0.01796 0.01992 0.02378 0.02499 0.02504 0.02859
0.03211 0.03241 0.03597 0.04182 0.04261 0.04655 0.04855 0.05210
0.05360 0.05766 0.05805 0.06631 0.07007 0.07251 0.07613 0.08197
0.08299 0.08376 0.08429 0.08687 0.09019 0.09126 0.09385 0.09625
0.09870 0.10093 0.10413 0.10730 0.10947 0.11207 0.11972 0.11980
0.12605 0.12648 0.14238 0.14240 0.23442 0.23628 0.24581 0.24628
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.57675546913958E+02
hartree : 1.20294255455066E+03
xc : -1.58695682058881E+02
Ewald energy : 4.50522925486291E+02
psp_core : 2.46079611230625E+01
local_psp : -2.68552883075421E+03
non_local_psp : -1.11910832807133E+01
total_energy : -8.19666608019839E+02
total_energy_eV : -2.23042627080520E+04
band_energy : -1.02664467412569E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.62196860E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.03139915E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.47142729E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6794E+02 GPa]
- sigma(1 1)= 1.65403999E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.77449859E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.60974921E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5589045315E+00 7.5589045315E+00 5.2912331721E+01 Bohr
amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
autoparal 1
bandpp 60
chksymtnons 0
densfor_pred 6
ecut 1.50000000E+01 Hartree
etotal -8.1966660802E+02
fcart -0.0000000000E+00 -7.1973657205E-33 8.6667899289E-04
-0.0000000000E+00 -7.1973657205E-33 -2.1980812634E-02
-0.0000000000E+00 -7.1973657205E-33 -2.3015842331E-02
-0.0000000000E+00 -7.1973657205E-33 -6.9391146339E-03
-0.0000000000E+00 -7.1973657205E-33 2.7681101239E-02
-0.0000000000E+00 -7.1973657205E-33 1.2797288149E-02
-0.0000000000E+00 -7.1973657205E-33 -3.9925388398E-04
-0.0000000000E+00 -7.1973657205E-33 4.1257927932E-03
-0.0000000000E+00 -7.1973657205E-33 -7.8739595370E-04
-0.0000000000E+00 -7.1973657205E-33 9.7713819945E-04
-0.0000000000E+00 -7.1973657205E-33 -7.2750660489E-04
-0.0000000000E+00 -7.1973657205E-33 -1.7303384046E-05
-0.0000000000E+00 -7.1973657205E-33 1.2622914029E-05
-0.0000000000E+00 -7.1973657205E-33 2.3927220358E-19
-0.0000000000E+00 -7.1973657205E-33 2.3927220358E-19
-0.0000000000E+00 -7.1973657205E-33 2.3927220358E-19
-0.0000000000E+00 -7.1973657205E-33 1.7303384046E-05
-0.0000000000E+00 -7.1973657205E-33 -1.2622914029E-05
-0.0000000000E+00 -7.1973657205E-33 7.8739595370E-04
-0.0000000000E+00 -7.1973657205E-33 -9.7713819945E-04
-0.0000000000E+00 -7.1973657205E-33 7.2750660489E-04
-0.0000000000E+00 -7.1973657205E-33 3.9925388398E-04
-0.0000000000E+00 -7.1973657205E-33 -4.1257927932E-03
-0.0000000000E+00 -7.1973657205E-33 6.9391146339E-03
-0.0000000000E+00 -7.1973657205E-33 -2.7681101239E-02
-0.0000000000E+00 -7.1973657205E-33 -1.2797288149E-02
-0.0000000000E+00 -7.1973657205E-33 -8.6667899289E-04
-0.0000000000E+00 2.0152624017E-31 2.1980812634E-02
-0.0000000000E+00 -7.1973657205E-33 2.3015842331E-02
- fftalg 312
iprcel 45
ixc -1012
kpt 1.25000000E-01 1.25000000E-01 5.00000000E-01
3.75000000E-01 1.25000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 5.00000000E-01
3.75000000E-01 3.75000000E-01 5.00000000E-01
kptrlatt 4 0 0 0 4 0 0 0 1
kptrlen 3.02356181E+01
P mkmem 1
natom 29
nband 120
ngfft 30 30 192
nkpt 4
- npband 2
- npfft 3
- np_spkpt 4
nsym 8
ntypat 3
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 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 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
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 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 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
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 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
ortalg -2
paral_kgb 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 47
strten 5.6219685964E-03 6.0313991478E-03 5.4714272891E-03
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
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-18
typat 3 3 2 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3
2 1 3 3 3 2 3 3 2
wfoptalg 114
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 -2.2560597002E+00
2.0000000000E+00 2.0000000000E+00 -1.7358821218E+00
0.0000000000E+00 2.0000000000E+00 -1.9382320765E+00
2.0000000000E+00 0.0000000000E+00 3.4528873183E-01
0.0000000000E+00 2.0000000000E+00 -5.5854849961E-02
2.0000000000E+00 2.0000000000E+00 1.7294657512E-01
0.0000000000E+00 0.0000000000E+00 2.1069676394E+00
2.0000000000E+00 2.0000000000E+00 2.1255940918E+00
2.0000000000E+00 0.0000000000E+00 4.1033165069E+00
0.0000000000E+00 2.0000000000E+00 4.0568887933E+00
2.0000000000E+00 2.0000000000E+00 4.0843127188E+00
0.0000000000E+00 0.0000000000E+00 6.0394536283E+00
2.0000000000E+00 2.0000000000E+00 6.0414127394E+00
2.0000000000E+00 0.0000000000E+00 8.0000000001E+00
0.0000000000E+00 2.0000000000E+00 8.0000000001E+00
2.0000000000E+00 2.0000000000E+00 8.0000000001E+00
0.0000000000E+00 0.0000000000E+00 9.9605463718E+00
2.0000000000E+00 2.0000000000E+00 9.9585872607E+00
2.0000000000E+00 0.0000000000E+00 1.1896683493E+01
0.0000000000E+00 2.0000000000E+00 1.1943111207E+01
2.0000000000E+00 2.0000000000E+00 1.1915687281E+01
0.0000000000E+00 0.0000000000E+00 1.3893032361E+01
2.0000000000E+00 2.0000000000E+00 1.3874405908E+01
2.0000000000E+00 0.0000000000E+00 1.5654711268E+01
0.0000000000E+00 2.0000000000E+00 1.6055854850E+01
2.0000000000E+00 2.0000000000E+00 1.5827053425E+01
0.0000000000E+00 0.0000000000E+00 1.8256059700E+01
2.0000000000E+00 2.0000000000E+00 1.7735882122E+01
0.0000000000E+00 2.0000000000E+00 1.7938232077E+01
xcart 0.0000000000E+00 0.0000000000E+00 -4.2633349728E+00
3.7794522658E+00 3.7794522658E+00 -3.2803418091E+00
0.0000000000E+00 3.7794522658E+00 -3.6627278066E+00
3.7794522658E+00 0.0000000000E+00 6.5250113994E-01
0.0000000000E+00 3.7794522658E+00 -1.0555036962E-01
3.7794522658E+00 3.7794522658E+00 3.2682166259E-01
0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
3.7794522658E+00 3.7794522658E+00 4.0167907032E+00
3.7794522658E+00 0.0000000000E+00 7.7541444346E+00
0.0000000000E+00 3.7794522658E+00 7.6664087709E+00
3.7794522658E+00 3.7794522658E+00 7.7182324795E+00
0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
3.7794522658E+00 3.7794522658E+00 3.3515959936E+01
0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
xred 0.0000000000E+00 0.0000000000E+00 -8.0573560721E-02
5.0000000000E-01 5.0000000000E-01 -6.1995790064E-02
0.0000000000E+00 5.0000000000E-01 -6.9222574162E-02
5.0000000000E-01 0.0000000000E+00 1.2331740423E-02
0.0000000000E+00 5.0000000000E-01 -1.9948160700E-03
5.0000000000E-01 5.0000000000E-01 6.1766633970E-03
0.0000000000E+00 0.0000000000E+00 7.5248844266E-02
5.0000000000E-01 5.0000000000E-01 7.5914074707E-02
5.0000000000E-01 0.0000000000E+00 1.4654701810E-01
0.0000000000E+00 5.0000000000E-01 1.4488888548E-01
5.0000000000E-01 5.0000000000E-01 1.4586831138E-01
0.0000000000E+00 0.0000000000E+00 2.1569477244E-01
5.0000000000E-01 5.0000000000E-01 2.1576474069E-01
5.0000000000E-01 0.0000000000E+00 2.8571428572E-01
0.0000000000E+00 5.0000000000E-01 2.8571428572E-01
5.0000000000E-01 5.0000000000E-01 2.8571428572E-01
0.0000000000E+00 0.0000000000E+00 3.5573379899E-01
5.0000000000E-01 5.0000000000E-01 3.5566383074E-01
5.0000000000E-01 0.0000000000E+00 4.2488155333E-01
0.0000000000E+00 5.0000000000E-01 4.2653968596E-01
5.0000000000E-01 5.0000000000E-01 4.2556026005E-01
0.0000000000E+00 0.0000000000E+00 4.9617972717E-01
5.0000000000E-01 5.0000000000E-01 4.9551449673E-01
5.0000000000E-01 0.0000000000E+00 5.5909683101E-01
0.0000000000E+00 5.0000000000E-01 5.7342338750E-01
5.0000000000E-01 5.0000000000E-01 5.6525190804E-01
0.0000000000E+00 0.0000000000E+00 6.5200213215E-01
5.0000000000E-01 5.0000000000E-01 6.3342436150E-01
0.0000000000E+00 5.0000000000E-01 6.4065114560E-01
znucl 56.00000 22.00000 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [4] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method
- P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).
- Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008
-
- [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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [7] 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
-
- [8] 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= 107.6 wall= 107.6
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2582.9 wall= 2583.1
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