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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 19h17 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t188/t188.abi
- output file -> t188.abo
- root for input files -> t188i
- root for output files -> t188o
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 10 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 4
occopt = 1 xclevel = 1
- mband = 29 mffmem = 1 mkmem = 1
mpw = 57 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 2.733 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.027 Mbytes ; DEN or POT disk file : 0.028 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 1.0586468891E+01 1.0586468891E+01 1.0586468891E+01 Bohr
amu 8.76200000E+01 5.19961000E+01 1.90200000E+02
1.59994000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.05864689E+01
P mkmem 1
natom 10
nband 29
ngfft 15 15 15
nkpt 1
nline 1
nstep 1
nsym 48
ntypat 4
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 0.000000 0.000000
rprim -7.0710740595E-01 4.4625993908E-07 -7.0710615642E-01
7.0710669193E-01 -7.0710687044E-01 -9.8177128692E-07
-7.0710687044E-01 -7.0710669193E-01 2.6775593866E-07
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 1 0 0 -1 0 -1 0 1 1 -1 0 0 1 0 1 0
1 1 -1 0 -1 0 0 0 -1 -1 -1 1 0 1 0 0 0 1
-1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
1 0 -1 0 1 0 0 0 -1 -1 0 1 0 -1 0 0 0 1
-1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 0 1 0
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
-1 0 1 0 0 -1 0 1 0 1 0 -1 0 0 1 0 -1 0
0 -1 0 -1 0 1 -1 -1 0 0 1 0 1 0 -1 1 1 0
0 0 -1 1 1 0 1 0 -1 0 0 1 -1 -1 0 -1 0 1
0 0 1 1 0 -1 1 1 0 0 0 -1 -1 0 1 -1 -1 0
0 1 0 -1 -1 0 -1 0 1 0 -1 0 1 1 0 1 0 -1
1 0 0 -1 0 1 1 1 0 -1 0 0 1 0 -1 -1 -1 0
1 1 -1 -1 -1 0 1 0 -1 -1 -1 1 1 1 0 -1 0 1
-1 -1 1 1 0 -1 -1 -1 0 1 1 -1 -1 0 1 1 1 0
-1 0 0 1 1 0 -1 0 1 1 0 0 -1 -1 0 1 0 -1
1 0 -1 -1 0 0 1 1 -1 -1 0 1 1 0 0 -1 -1 1
1 1 0 -1 -1 1 1 0 0 -1 -1 0 1 1 -1 -1 0 0
-1 -1 0 1 0 0 -1 -1 1 1 1 0 -1 0 0 1 1 -1
-1 0 1 1 1 -1 -1 0 0 1 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
0 0 1 1 1 -1 1 0 0 0 0 -1 -1 -1 1 -1 0 0
0 0 -1 1 0 0 1 1 -1 0 0 1 -1 0 0 -1 -1 1
0 1 0 -1 -1 1 -1 0 0 0 -1 0 1 1 -1 1 0 0
tolwfr 1.00000000E-12
typat 1 1 2 3 4 4 4 4 4 4
xangst -1.9806503333E+00 -5.9419422500E+00 -1.9806490833E+00
-1.9806498333E+00 -1.9806465833E+00 -1.9806470833E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000305080E-07 -3.9612956667E+00 -1.9999991375E-06
-1.9706176725E+00 -3.9612954179E+00 -2.5886196152E-07
1.9706166725E+00 -3.9612959154E+00 -3.7411363135E-06
-7.4873848457E-07 -5.9319128392E+00 -2.9949343751E-06
-2.5126761588E-07 -1.9906784942E+00 -1.0050638999E-06
-2.2411400987E-06 -3.9612946717E+00 -1.9706191725E+00
-3.9612979255E+00 -3.9612941616E+00 -1.9906769942E+00
xcart -3.7428866950E+00 -1.1228643550E+01 -3.7428843328E+00
-3.7428857501E+00 -3.7428796085E+00 -3.7428805534E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-9.4486883162E-07 -7.4857639414E+00 -3.7794506359E-06
-3.7239277136E+00 -7.4857634713E+00 -4.8917821350E-07
3.7239258239E+00 -7.4857644114E+00 -7.0697230583E-06
-1.4149106810E-06 -1.1209690710E+01 -5.6596057549E-06
-4.7482698007E-07 -3.7618371726E+00 -1.8992955169E-06
-4.2351410121E-06 -7.4857620612E+00 -3.7239305482E+00
-7.4857682100E+00 -7.4857610972E+00 -3.7618343380E+00
xred 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2705494209E-21 5.0000000000E-01 5.0000000000E-01
1.2705494209E-21 2.5126608333E-01 7.4873391667E-01
8.4703294725E-22 7.4873391667E-01 2.5126608333E-01
1.2705494209E-21 7.4873391667E-01 7.4873391667E-01
1.2705494209E-21 2.5126608333E-01 2.5126608333E-01
4.9746783333E-01 7.4873391667E-01 2.5126608333E-01
5.0253216667E-01 2.5126608333E-01 7.4873391667E-01
znucl 38.00000 24.00000 76.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 10, nkpt: 1, mband: 29, nsppol: 1, nspinor: 1, nspden: 1, mpw: 57, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 5.40000000E+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)= -7.4857706 0.0000047 -7.4857573 G(1)= -0.0000001 0.0000001 -0.1335869
R(2)= 7.4857630 -7.4857649 -0.0000104 G(2)= 0.0667934 -0.0667934 -0.0667935
R(3)= -7.4857649 -7.4857630 0.0000028 G(3)= -0.0667934 -0.0667935 0.0667935
Unit cell volume ucvol= 8.3895444E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 6.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.08786
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/38sr.2.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/38sr.2.hgh
- Hartwigsen-Goedecker-Hutter psp for Sr, from PRB58, 3641 (1998)
- 38.00000 2.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 1.0100000
cc1 = 0.6847490; cc2 = -0.0621250; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.8375640; h11s= 1.2003950; h22s= 0.9266750; h33s= -0.3158580
rrp = 1.1741780; h11p= 0.4399830; h22p= 0.0182670; h33p= 0.0000000
k11p= 0.0040220; k22p= 0.0222070; k33p= 0.0000000
rrd = 0.7431750; h11d= -1.3869900; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0028460; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 20.90598926
--- l ekb(1:nproj) -->
0 -0.723251 1.443768 3.051974
1 0.286814 6.964339
2 -2.462498
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/24cr.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/24cr.6.hgh
- Hartwigsen-Goedecker-Hutter psp for Cr, from PRB58, 3641 (1998)
- 24.00000 6.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6600000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4985780; h11s= 2.4007560; h22s= 2.0723370; h33s= 2.9521790
rrp = 0.7197680; h11p= 1.1455570; h22p= 0.2782360; h33p= 0.0000000
k11p= -0.0131760; k22p= 0.0356250; k33p= 0.0000000
rrd = 0.3543410; h11d= -6.6158780; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0035140; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 16.42173312
--- l ekb(1:nproj) -->
0 0.254556 0.863566 2.144124
1 0.359632 1.590412
2 -0.065796
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/76os.8.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/76os.8.hgh
- Hartwigsen-Goedecker-Hutter psp for Os, from PRB58, 3641 (1998)
- 76.00000 8.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6670000
cc1 = 9.4404590; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5103070; h11s= 2.4023670; h22s= 3.0467060; h33s= 0.0000000
rrp = 0.7175530; h11p= 0.4995230; h22p= 1.0532840; h33p= 0.0000000
k11p= -0.4307460; k22p= 0.7017520; k33p= 0.0000000
rrd = 0.4875860; h11d= -4.1420350; h22d= -1.6661000; h33d= 0.0000000
k11d= 0.1169410; k22d= -0.1397610; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 66.48305913
--- l ekb(1:nproj) -->
0 0.707270 1.859708
1 0.340157 1.754063
2 -0.403530 -0.136056
pspatm: atomic psp has been read and splines computed
- pspini: atom type 4 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998)
- 8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; k33p= 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= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
6.75588705E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 113.000 113.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -82.351877654990 -8.235E+01 3.722E-01 1.449E+03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.76775696E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.76775696E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.76775696E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 3.722E-01 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -7.4857706, 0.0000047, -7.4857573, ]
- [ 7.4857630, -7.4857649, -0.0000104, ]
- [ -7.4857649, -7.4857630, 0.0000028, ]
lattice_lengths: [ 10.58647, 10.58647, 10.58647, ]
lattice_angles: [ 90.000, 60.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.3895444E+02
convergence: {deltae: -8.235E+01, res2: 1.449E+03, residm: 3.722E-01, diffor: null, }
etotal : -8.23518777E+01
entropy : 0.00000000E+00
fermie : 5.73442605E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.76775696E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.76775696E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.76775696E-03, ]
pressure_GPa: -2.8738E+02
xred :
- [ 5.0000E-01, 7.5000E-01, 7.5000E-01, Sr]
- [ 5.0000E-01, 2.5000E-01, 2.5000E-01, Sr]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cr]
- [ 1.2705E-21, 5.0000E-01, 5.0000E-01, Os]
- [ 1.2705E-21, 2.5127E-01, 7.4873E-01, O]
- [ 8.4703E-22, 7.4873E-01, 2.5127E-01, O]
- [ 1.2705E-21, 7.4873E-01, 7.4873E-01, O]
- [ 1.2705E-21, 2.5127E-01, 2.5127E-01, O]
- [ 4.9747E-01, 7.4873E-01, 2.5127E-01, O]
- [ 5.0253E-01, 2.5127E-01, 7.4873E-01, O]
cartesian_forces: # hartree/bohr
- [ 3.08981737E-18, -5.67470782E-18, -5.55111512E-18, ]
- [ 3.08981737E-18, -5.67470782E-18, -5.55111512E-18, ]
- [ 3.08981737E-18, -5.67470782E-18, -5.55111512E-18, ]
- [ 3.08981737E-18, -5.67470782E-18, -5.55111512E-18, ]
- [ -3.26844900E-01, 4.12549033E-08, 2.88783542E-07, ]
- [ 3.26844900E-01, -4.12549032E-08, -2.88783542E-07, ]
- [ -4.12550491E-08, -3.26844900E-01, -1.65019118E-07, ]
- [ 4.12550490E-08, 3.26844900E-01, 1.65019118E-07, ]
- [ -2.88783521E-07, 1.65019155E-07, -3.26844900E-01, ]
- [ 2.88783521E-07, -1.65019155E-07, 3.26844900E-01, ]
force_length_stats: {min: 8.51845992E-18, max: 3.26844900E-01, mean: 1.96106940E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.68339046
2 2.00000 0.68339046
3 2.00000 1.53246021
4 2.00000 1.02285446
5 2.00000 3.22700443
6 2.00000 3.22700443
7 2.00000 3.22700443
8 2.00000 3.22700443
9 2.00000 3.22700443
10 2.00000 3.22700443
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.515E-03; max= 37.222E-02
reduced coordinates (array xred) for 10 atoms
0.500000000000 0.750000000000 0.750000000000
0.500000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.000000000000 0.251266083333 0.748733916667
0.000000000000 0.748733916667 0.251266083333
0.000000000000 0.748733916667 0.748733916667
0.000000000000 0.251266083333 0.251266083333
0.497467833333 0.748733916667 0.251266083333
0.502532166667 0.251266083333 0.748733916667
rms dE/dt= 1.5474E+00; max dE/dt= 2.4467E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 -2.446683767500 2.446683767500 -2.446683767500
6 2.446683767500 -2.446683767500 2.446683767500
7 -0.000000000000 -2.446683767500 -2.446683767500
8 -0.000000000000 2.446683767500 2.446683767500
9 -2.446683767500 0.000000000000 0.000000000000
10 2.446683767500 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.98065033333749 -5.94194225000097 -1.98064908333199
2 -1.98064983333444 -1.98064658333337 -1.98064708333285
3 0.00000000000000 0.00000000000000 0.00000000000000
4 -0.00000050000305 -3.96129566666760 -0.00000199999914
5 -1.97061767249239 -3.96129541793305 -0.00000025886196
6 1.97061667248629 -3.96129591540216 -0.00000374113631
7 -0.00000074873848 -5.93191283915746 -0.00000299493438
8 -0.00000025126762 -1.99067849417775 -0.00000100506390
9 -0.00000224114010 -3.96129467173215 -1.97061917248824
10 -3.96129792553182 -3.96129416160220 -1.99067699417661
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
3 0.00000000000000 -0.00000000000000 -0.00000000000000
4 0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.32684490008714 0.00000004125490 0.00000028878354
6 0.32684490008714 -0.00000004125490 -0.00000028878354
7 -0.00000004125505 -0.32684490008723 -0.00000016501912
8 0.00000004125505 0.32684490008723 0.00000016501912
9 -0.00000028878352 0.00000016501915 -0.32684490008710
10 0.00000028878352 -0.00000016501915 0.32684490008710
frms,max,avg= 1.4616948E-01 3.2684490E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
3 0.00000000000000 -0.00000000000000 -0.00000000000000
4 0.00000000000000 -0.00000000000000 -0.00000000000000
5 -16.80703910633725 0.00000212141224 0.00001484984553
6 16.80703910633725 -0.00000212141224 -0.00001484984553
7 -0.00000212141974 -16.80703910634167 -0.00000848562353
8 0.00000212141974 16.80703910634167 0.00000848562353
9 -0.00001484984446 0.00000848562540 -16.80703910633524
10 0.00001484984446 -0.00000848562540 16.80703910633524
frms,max,avg= 7.5163364E+00 1.6807039E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.586468890636 10.586468890636 10.586468890636 bohr
= 5.602118056372 5.602118056372 5.602118056372 angstroms
prteigrs : about to open file t188o_EIG
Fermi (or HOMO) energy (hartree) = 0.57344 Average Vxc (hartree)= -0.44149
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 29, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39270 -0.30934 -0.30163 -0.29758 -0.28663 -0.27002 0.04581 0.16638
0.17004 0.17584 0.20931 0.21097 0.21519 0.36240 0.36587 0.38568
0.41779 0.42375 0.42972 0.43241 0.44110 0.44318 0.44428 0.48527
0.50536 0.52387 0.57344 0.63314 0.67632
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.04212619756225E+01
hartree : 3.00942111850975E+00
xc : -1.93346505232510E+01
Ewald energy : -8.98133179101520E+01
psp_core : 8.05274600653760E+00
local_psp : -2.39110434661977E+01
non_local_psp : 9.22370514394074E+00
total_energy : -8.23518776549902E+01
total_energy_eV : -2.24090855446170E+03
band_energy : 1.11394480940426E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.76775696E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.76775696E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.76775696E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.8738E+02 GPa]
- sigma(1 1)= 2.87377283E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.87377283E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.87377283E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0586468891E+01 1.0586468891E+01 1.0586468891E+01 Bohr
amu 8.76200000E+01 5.19961000E+01 1.90200000E+02
1.59994000E+01
ecut 2.00000000E+00 Hartree
etotal -8.2351877655E+01
fcart 3.0898173729E-18 -5.6747078180E-18 -5.5511151231E-18
3.0898173729E-18 -5.6747078180E-18 -5.5511151231E-18
3.0898173729E-18 -5.6747078180E-18 -5.5511151231E-18
3.0898173729E-18 -5.6747078180E-18 -5.5511151231E-18
-3.2684490009E-01 4.1254903275E-08 2.8878354166E-07
3.2684490009E-01 -4.1254903228E-08 -2.8878354167E-07
-4.1255049073E-08 -3.2684490009E-01 -1.6501911829E-07
4.1255049050E-08 3.2684490009E-01 1.6501911831E-07
-2.8878352083E-07 1.6501915475E-07 -3.2684490009E-01
2.8878352083E-07 -1.6501915477E-07 3.2684490009E-01
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.05864689E+01
P mkmem 1
natom 10
nband 29
ngfft 15 15 15
nkpt 1
nline 1
nstep 1
nsym 48
ntypat 4
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 0.000000 0.000000
rprim -7.0710740595E-01 4.4625993908E-07 -7.0710615642E-01
7.0710669193E-01 -7.0710687044E-01 -9.8177128692E-07
-7.0710687044E-01 -7.0710669193E-01 2.6775593866E-07
spgroup 225
strten 9.7677569608E-03 9.7677569608E-03 9.7677569608E-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 -1 1 0 0 -1 0 -1 0 1 1 -1 0 0 1 0 1 0
1 1 -1 0 -1 0 0 0 -1 -1 -1 1 0 1 0 0 0 1
-1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
1 0 -1 0 1 0 0 0 -1 -1 0 1 0 -1 0 0 0 1
-1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 0 1 0
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
-1 0 1 0 0 -1 0 1 0 1 0 -1 0 0 1 0 -1 0
0 -1 0 -1 0 1 -1 -1 0 0 1 0 1 0 -1 1 1 0
0 0 -1 1 1 0 1 0 -1 0 0 1 -1 -1 0 -1 0 1
0 0 1 1 0 -1 1 1 0 0 0 -1 -1 0 1 -1 -1 0
0 1 0 -1 -1 0 -1 0 1 0 -1 0 1 1 0 1 0 -1
1 0 0 -1 0 1 1 1 0 -1 0 0 1 0 -1 -1 -1 0
1 1 -1 -1 -1 0 1 0 -1 -1 -1 1 1 1 0 -1 0 1
-1 -1 1 1 0 -1 -1 -1 0 1 1 -1 -1 0 1 1 1 0
-1 0 0 1 1 0 -1 0 1 1 0 0 -1 -1 0 1 0 -1
1 0 -1 -1 0 0 1 1 -1 -1 0 1 1 0 0 -1 -1 1
1 1 0 -1 -1 1 1 0 0 -1 -1 0 1 1 -1 -1 0 0
-1 -1 0 1 0 0 -1 -1 1 1 1 0 -1 0 0 1 1 -1
-1 0 1 1 1 -1 -1 0 0 1 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
0 0 1 1 1 -1 1 0 0 0 0 -1 -1 -1 1 -1 0 0
0 0 -1 1 0 0 1 1 -1 0 0 1 -1 0 0 -1 -1 1
0 1 0 -1 -1 1 -1 0 0 0 -1 0 1 1 -1 1 0 0
tolwfr 1.00000000E-12
typat 1 1 2 3 4 4 4 4 4 4
xangst -1.9806503333E+00 -5.9419422500E+00 -1.9806490833E+00
-1.9806498333E+00 -1.9806465833E+00 -1.9806470833E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000305080E-07 -3.9612956667E+00 -1.9999991375E-06
-1.9706176725E+00 -3.9612954179E+00 -2.5886196152E-07
1.9706166725E+00 -3.9612959154E+00 -3.7411363135E-06
-7.4873848457E-07 -5.9319128392E+00 -2.9949343751E-06
-2.5126761588E-07 -1.9906784942E+00 -1.0050638999E-06
-2.2411400987E-06 -3.9612946717E+00 -1.9706191725E+00
-3.9612979255E+00 -3.9612941616E+00 -1.9906769942E+00
xcart -3.7428866950E+00 -1.1228643550E+01 -3.7428843328E+00
-3.7428857501E+00 -3.7428796085E+00 -3.7428805534E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-9.4486883162E-07 -7.4857639414E+00 -3.7794506359E-06
-3.7239277136E+00 -7.4857634713E+00 -4.8917821350E-07
3.7239258239E+00 -7.4857644114E+00 -7.0697230583E-06
-1.4149106810E-06 -1.1209690710E+01 -5.6596057549E-06
-4.7482698007E-07 -3.7618371726E+00 -1.8992955169E-06
-4.2351410121E-06 -7.4857620612E+00 -3.7239305482E+00
-7.4857682100E+00 -7.4857610972E+00 -3.7618343380E+00
xred 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2705494209E-21 5.0000000000E-01 5.0000000000E-01
1.2705494209E-21 2.5126608333E-01 7.4873391667E-01
8.4703294725E-22 7.4873391667E-01 2.5126608333E-01
1.2705494209E-21 7.4873391667E-01 7.4873391667E-01
1.2705494209E-21 2.5126608333E-01 2.5126608333E-01
4.9746783333E-01 7.4873391667E-01 2.5126608333E-01
5.0253216667E-01 2.5126608333E-01 7.4873391667E-01
znucl 38.00000 24.00000 76.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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-
- [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,
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- 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.
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- [2] 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,
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- [3] 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,
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- 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.
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-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
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-
- Proc. 0 individual time (sec): cpu= 0.4 wall= 0.4
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.4 wall= 0.4
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