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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 19h00 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/etsf_io_t01-t03/t01.abi
- output file -> t01.abo
- root for input files -> t01i
- root for output files -> t01o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 60 mpssoang = 1 mqgrid = 3001
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 35 mffmem = 1 mkmem = 1
mpw = 7408 nfft = 129600 nkpt = 1
================================================================================
P This job should need less than 42.567 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.958 Mbytes ; DEN or POT disk file : 0.991 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 --------
- iomode 3
acell 8.4891000000E+00 1.4703600000E+01 1.3862700000E+01 Bohr
amu 1.59994000E+01 1.00794000E+00
ecut 2.00000000E+01 Hartree
- fftalg 512
istwfk 1
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 8.48910000E+00
P mkmem 1
natom 24
nband 35
ngfft 36 60 60
nkpt 1
nstep 1
nsym 1
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 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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
toldfe 1.00000000E-04 Hartree
tolsym 1.00000000E-08
typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2
xangst 0.0000000000E+00 5.1872000000E+00 4.5849000000E-01
0.0000000000E+00 2.5936000000E+00 4.1263900000E+00
2.2461200000E+00 1.2968000000E+00 4.5849000000E-01
2.2461200000E+00 6.4840000000E+00 4.1263900000E+00
2.2461200000E+00 6.4840000000E+00 -4.5849000000E-01
2.2461200000E+00 1.2968000000E+00 3.2094200000E+00
0.0000000000E+00 2.5936000000E+00 -4.5849000000E-01
0.0000000000E+00 5.1872000000E+00 3.2094200000E+00
0.0000000000E+00 4.2718100000E+00 1.7870000000E-01
0.0000000000E+00 5.1458600000E+00 1.4147900000E+00
0.0000000000E+00 3.5090000000E+00 3.8466100000E+00
0.0000000000E+00 2.6349500000E+00 5.0827000000E+00
2.2461200000E+00 1.2554600000E+00 1.4147900000E+00
2.2461200000E+00 3.8140000000E-01 1.7870000000E-01
2.2461200000E+00 6.5253500000E+00 5.0827000000E+00
2.2461200000E+00 7.3994000000E+00 3.8466100000E+00
1.4891700000E+00 6.0056300000E+00 -1.2023000000E-01
3.0030700000E+00 6.0056300000E+00 -1.2023000000E-01
1.4891700000E+00 1.7751700000E+00 3.5476800000E+00
3.0030700000E+00 1.7751700000E+00 3.5476800000E+00
7.5695000000E-01 2.1152300000E+00 -1.2023000000E-01
-7.5695000000E-01 2.1152300000E+00 -1.2023000000E-01
7.5695000000E-01 5.6655700000E+00 3.5476800000E+00
-7.5695000000E-01 5.6655700000E+00 3.5476800000E+00
xcart 0.0000000000E+00 9.8023873965E+00 8.6642053467E-01
0.0000000000E+00 4.9011936983E+00 7.7977470175E+00
4.2445516616E+00 2.4505968491E+00 8.6642053467E-01
4.2445516616E+00 1.2252984246E+01 7.7977470175E+00
4.2445516616E+00 1.2252984246E+01 -8.6642053467E-01
4.2445516616E+00 2.4505968491E+00 6.0649248454E+00
0.0000000000E+00 4.9011936983E+00 -8.6642053467E-01
0.0000000000E+00 9.8023873965E+00 6.0649248454E+00
0.0000000000E+00 8.0725509917E+00 3.3769405995E-01
0.0000000000E+00 9.7242661182E+00 2.6735656355E+00
0.0000000000E+00 6.6310490003E+00 7.2690394400E+00
0.0000000000E+00 4.9793338738E+00 9.6049110156E+00
4.2445516616E+00 2.3724755708E+00 2.6735656355E+00
4.2445516616E+00 7.2074154708E-01 3.3769405995E-01
4.2445516616E+00 1.2331124421E+01 9.6049110156E+00
4.2445516616E+00 1.3982839548E+01 7.2690394400E+00
2.8141234653E+00 1.1348995955E+01 -2.2720177296E-01
5.6749798579E+00 1.1348995955E+01 -2.2720177296E-01
2.8141234653E+00 3.3545851393E+00 6.7041436071E+00
5.6749798579E+00 3.3545851393E+00 6.7041436071E+00
1.4304281963E+00 3.9972054081E+00 -2.2720177296E-01
-1.4304281963E+00 3.9972054081E+00 -2.2720177296E-01
1.4304281963E+00 1.0706375687E+01 6.7041436071E+00
-1.4304281963E+00 1.0706375687E+01 6.7041436071E+00
xred 0.0000000000E+00 6.6666580950E-01 6.2500128739E-02
0.0000000000E+00 3.3333290475E-01 5.6249843230E-01
5.0000019573E-01 1.6666645237E-01 6.2500128739E-02
5.0000019573E-01 8.3333226187E-01 5.6249843230E-01
5.0000019573E-01 8.3333226187E-01 -6.2500128739E-02
5.0000019573E-01 1.6666645237E-01 4.3749953800E-01
0.0000000000E+00 3.3333290475E-01 -6.2500128739E-02
0.0000000000E+00 6.6666580950E-01 4.3749953800E-01
0.0000000000E+00 5.4901867514E-01 2.4359905354E-02
0.0000000000E+00 6.6135273798E-01 1.9286038330E-01
0.0000000000E+00 4.5098132432E-01 5.2435957209E-01
0.0000000000E+00 3.3864726148E-01 6.9286005003E-01
5.0000019573E-01 1.6135338086E-01 1.9286038330E-01
5.0000019573E-01 4.9018032800E-02 2.4359905354E-02
5.0000019573E-01 8.3864661860E-01 6.9286005003E-01
5.0000019573E-01 9.5098068144E-01 5.2435957209E-01
3.3149844687E-01 7.7185151633E-01 -1.6389431565E-02
6.6850194460E-01 7.7185151633E-01 -1.6389431565E-02
3.3149844687E-01 2.2814719792E-01 4.8361023517E-01
6.6850194460E-01 2.2814719792E-01 4.8361023517E-01
1.6850174886E-01 2.7185215920E-01 -1.6389431565E-02
-1.6850174886E-01 2.7185215920E-01 -1.6389431565E-02
1.6850174886E-01 7.2814655504E-01 4.8361023517E-01
-1.6850174886E-01 7.2814655504E-01 4.8361023517E-01
znucl 8.00000 1.00000
================================================================================
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: 24, nkpt: 1, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7408, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 6.40000000E+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)= 8.4891000 0.0000000 0.0000000 G(1)= 0.1177981 0.0000000 0.0000000
R(2)= 0.0000000 14.7036000 0.0000000 G(2)= 0.0000000 0.0680106 0.0000000
R(3)= 0.0000000 0.0000000 13.8627000 G(3)= 0.0000000 0.0000000 0.0721360
Unit cell volume ucvol= 1.7303468E+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= 36 60 60
ecut(hartree)= 20.000 => boxcut(ratio)= 2.02697
--- 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/08o.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/08o.pspgth
- O SG LDA PSP
- 8.00000 6.00000 960531 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2477535
cc1= -16.4822284; cc2= 2.3701353; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.2222028; h1s= 18.1996387; 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= 0.06936534
--- l ekb(1:nproj) -->
0 0.707809
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/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
3.05961897E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7408.000 7408.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -131.51053667857 -1.315E+02 5.533E-02 3.968E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.44138142E-03 sigma(3 2)= -8.39797966E-06
sigma(2 2)= 4.46689869E-03 sigma(3 1)= 2.12767289E-06
sigma(3 3)= 4.45213104E-03 sigma(2 1)= 1.69032054E-07
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum energy difference= 1.315E+02 exceeds toldfe= 1.000E-04
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.4891000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.7036000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.8627000, ]
lattice_lengths: [ 8.48910, 14.70360, 13.86270, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.7303468E+03
convergence: {deltae: -1.315E+02, res2: 3.968E+02, residm: 5.533E-02, diffor: null, }
etotal : -1.31510537E+02
entropy : 0.00000000E+00
fermie : -3.89796823E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.44138142E-03, 1.69032054E-07, 2.12767289E-06, ]
- [ 1.69032054E-07, 4.46689869E-03, -8.39797966E-06, ]
- [ 2.12767289E-06, -8.39797966E-06, 4.45213104E-03, ]
pressure_GPa: -1.3103E+02
xred :
- [ 0.0000E+00, 6.6667E-01, 6.2500E-02, O]
- [ 0.0000E+00, 3.3333E-01, 5.6250E-01, O]
- [ 5.0000E-01, 1.6667E-01, 6.2500E-02, O]
- [ 5.0000E-01, 8.3333E-01, 5.6250E-01, O]
- [ 5.0000E-01, 8.3333E-01, -6.2500E-02, O]
- [ 5.0000E-01, 1.6667E-01, 4.3750E-01, O]
- [ 0.0000E+00, 3.3333E-01, -6.2500E-02, O]
- [ 0.0000E+00, 6.6667E-01, 4.3750E-01, O]
- [ 0.0000E+00, 5.4902E-01, 2.4360E-02, H]
- [ 0.0000E+00, 6.6135E-01, 1.9286E-01, H]
- [ 0.0000E+00, 4.5098E-01, 5.2436E-01, H]
- [ 0.0000E+00, 3.3865E-01, 6.9286E-01, H]
- [ 5.0000E-01, 1.6135E-01, 1.9286E-01, H]
- [ 5.0000E-01, 4.9018E-02, 2.4360E-02, H]
- [ 5.0000E-01, 8.3865E-01, 6.9286E-01, H]
- [ 5.0000E-01, 9.5098E-01, 5.2436E-01, H]
- [ 3.3150E-01, 7.7185E-01, -1.6389E-02, H]
- [ 6.6850E-01, 7.7185E-01, -1.6389E-02, H]
- [ 3.3150E-01, 2.2815E-01, 4.8361E-01, H]
- [ 6.6850E-01, 2.2815E-01, 4.8361E-01, H]
- [ 1.6850E-01, 2.7185E-01, -1.6389E-02, H]
- [ -1.6850E-01, 2.7185E-01, -1.6389E-02, H]
- [ 1.6850E-01, 7.2815E-01, 4.8361E-01, H]
- [ -1.6850E-01, 7.2815E-01, 4.8361E-01, H]
cartesian_forces: # hartree/bohr
- [ -3.67109784E-03, 1.09906634E-01, -8.32151101E-02, ]
- [ 1.47213412E-02, -1.03093350E-01, -1.06521898E-01, ]
- [ 6.80312668E-03, 1.25268793E-01, -9.82351070E-02, ]
- [ 1.35220697E-02, -1.12098366E-01, -8.33420764E-02, ]
- [ -1.09633415E-02, 1.15844167E-01, -8.13768018E-02, ]
- [ 1.69175314E-02, -1.22825213E-01, -7.89388370E-02, ]
- [ 1.03877071E-02, 1.00934090E-01, -8.19333269E-02, ]
- [ -1.98291114E-02, -1.29056213E-01, -8.76051371E-02, ]
- [ 2.15760637E-03, -1.21182333E-01, -3.68265936E-02, ]
- [ -2.45271832E-03, -4.36625360E-03, 1.28234395E-01, ]
- [ 3.62887442E-03, 1.23841056E-01, -3.83064370E-02, ]
- [ -2.26085444E-03, 7.08912610E-03, 1.28431593E-01, ]
- [ -1.91558516E-03, -3.10868791E-03, 1.29439042E-01, ]
- [ 9.55323418E-04, -1.22959487E-01, -3.92445516E-02, ]
- [ -6.03213132E-03, 8.64601578E-03, 1.26466641E-01, ]
- [ -3.54054868E-03, 1.25537857E-01, -3.65653144E-02, ]
- [ -9.35151370E-02, -6.03359275E-02, 4.10776660E-02, ]
- [ 9.08326685E-02, -5.99747907E-02, 4.38751992E-02, ]
- [ -9.67962376E-02, 5.99101378E-02, 4.46990784E-02, ]
- [ 8.33711948E-02, 5.57394307E-02, 4.15931890E-02, ]
- [ 8.57155483E-02, -5.98295694E-02, 3.83150594E-02, ]
- [ -9.30488308E-02, -5.65925701E-02, 4.08138520E-02, ]
- [ 9.61183649E-02, 6.19364713E-02, 4.53597727E-02, ]
- [ -9.11057629E-02, 6.07689808E-02, 4.38057037E-02, ]
force_length_stats: {min: 1.08570869E-01, max: 1.59338286E-01, mean: 1.30343261E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.20182726
2 2.00000 6.19725658
3 2.00000 6.18665730
4 2.00000 6.20749845
5 2.00000 6.22885278
6 2.00000 6.24633429
7 2.00000 6.24145442
8 2.00000 6.20519252
9 2.00000 3.43061587
10 2.00000 3.44129318
11 2.00000 3.44123826
12 2.00000 3.42334676
13 2.00000 3.42516868
14 2.00000 3.42476550
15 2.00000 3.44556271
16 2.00000 3.44101071
17 2.00000 3.44395825
18 2.00000 3.43768983
19 2.00000 3.44814254
20 2.00000 3.44605234
21 2.00000 3.45694417
22 2.00000 3.44509580
23 2.00000 3.41794778
24 2.00000 3.42944778
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.631E-03; max= 55.334E-03
reduced coordinates (array xred) for 24 atoms
0.000000000000 0.666665809496 0.062500128739
0.000000000000 0.333332904748 0.562498432302
0.500000195733 0.166666452374 0.062500128739
0.500000195733 0.833332261870 0.562498432302
0.500000195733 0.833332261870 -0.062500128739
0.500000195733 0.166666452374 0.437499537998
0.000000000000 0.333332904748 -0.062500128739
0.000000000000 0.666665809496 0.437499537998
0.000000000000 0.549018675135 0.024359905354
0.000000000000 0.661352737981 0.192860383298
0.000000000000 0.450981324322 0.524359572091
0.000000000000 0.338647261477 0.692860050035
0.500000195733 0.161353380859 0.192860383298
0.500000195733 0.049018032800 0.024359905354
0.500000195733 0.838646618599 0.692860050035
0.500000195733 0.950980681444 0.524359572091
0.331498446868 0.771851516325 -0.016389431565
0.668501944598 0.771851516325 -0.016389431565
0.331498446868 0.228147197919 0.483610235172
0.668501944598 0.228147197919 0.483610235172
0.168501748865 0.271852159203 -0.016389431565
-0.168501748865 0.271852159203 -0.016389431565
0.168501748865 0.728146555040 0.483610235172
-0.168501748865 0.728146555040 0.483610235172
rms dE/dt= 1.0251E+00; max dE/dt= 1.9076E+00; dE/dt below (all hartree)
1 0.014477377224 -1.606012846914 1.140733609385
2 -0.141657877046 1.525853715519 1.463828623486
3 -0.074439362161 -1.831891886657 1.348951320945
4 -0.131477141551 1.658259868050 1.142493704870
5 0.076381962489 -1.693315960604 1.115249692900
6 -0.160301555628 1.815983142754 1.081452919160
7 -0.104869223707 -1.474084151515 1.122964634209
8 0.151644370221 1.907601272417 1.201591237100
9 -0.035003075704 1.791826883663 0.497663521577
10 0.004134431645 0.074209984146 -1.790527445089
11 -0.047492817271 -1.810899019746 0.518178147750
12 0.002505679934 -0.094225336741 -1.793261137836
13 -0.000425345527 0.055719241397 -1.807227103743
14 -0.024796775505 1.817957451517 0.531182947959
15 0.034520426553 -0.117117219841 -1.766021602850
16 0.013369132327 -1.835848099920 0.494041487536
17 0.777172409743 0.897165681518 -0.582299858072
18 -0.787774545724 0.891855669841 -0.621081221190
19 0.805026001163 -0.870884363923 -0.632502410711
20 -0.724433349131 -0.809559955174 -0.589446398064
21 -0.744334800265 0.889720394818 -0.544002671532
22 0.773213889866 0.842124852219 -0.578642683378
23 -0.832645351295 -0.900678762167 -0.641661418273
24 0.756718992002 -0.883512447952 -0.620117826076
cartesian coordinates (angstrom) at end:
1 0.00000000000000 5.18720000000000 0.45849000000000
2 0.00000000000000 2.59360000000000 4.12639000000000
3 2.24612000000000 1.29680000000000 0.45849000000000
4 2.24612000000000 6.48400000000000 4.12639000000000
5 2.24612000000000 6.48400000000000 -0.45849000000000
6 2.24612000000000 1.29680000000000 3.20942000000000
7 0.00000000000000 2.59360000000000 -0.45849000000000
8 0.00000000000000 5.18720000000000 3.20942000000000
9 0.00000000000000 4.27181000000000 0.17870000000000
10 0.00000000000000 5.14586000000000 1.41479000000000
11 0.00000000000000 3.50900000000000 3.84661000000000
12 0.00000000000000 2.63495000000000 5.08270000000000
13 2.24612000000000 1.25546000000000 1.41479000000000
14 2.24612000000000 0.38140000000000 0.17870000000000
15 2.24612000000000 6.52535000000000 5.08270000000000
16 2.24612000000000 7.39940000000000 3.84661000000000
17 1.48917000000000 6.00563000000000 -0.12023000000000
18 3.00307000000000 6.00563000000000 -0.12023000000000
19 1.48917000000000 1.77517000000000 3.54768000000000
20 3.00307000000000 1.77517000000000 3.54768000000000
21 0.75695000000000 2.11523000000000 -0.12023000000000
22 -0.75695000000000 2.11523000000000 -0.12023000000000
23 0.75695000000000 5.66557000000000 3.54768000000000
24 -0.75695000000000 5.66557000000000 3.54768000000000
cartesian forces (hartree/bohr) at end:
1 -0.00367109784273 0.10990663406876 -0.08321511007706
2 0.01472134119912 -0.10309334977420 -0.10652189837240
3 0.00680312667867 0.12526879297833 -0.09823510701565
4 0.01352206972212 -0.11209836572473 -0.08334207635965
5 -0.01096334145688 0.11584416730480 -0.08137680177602
6 0.01691753144096 -0.12282521321139 -0.07893883704043
7 0.01038770708718 0.10093409024283 -0.08193332693412
8 -0.01982911141273 -0.12905621307961 -0.08760513710754
9 0.00215760636951 -0.12118233261810 -0.03682659356820
10 -0.00245271832320 -0.00436625359548 0.12823439503189
11 0.00362887441519 0.12384105644366 -0.03830643704554
12 -0.00226085443769 0.00708912609978 0.12843159274569
13 -0.00191558515579 -0.00310868791439 0.12943904193714
14 0.00095532341849 -0.12295948704652 -0.03924455156928
15 -0.00603213132442 0.00864601577986 0.12646664111389
16 -0.00354054868004 0.12553785723897 -0.03656531444935
17 -0.09351513696580 -0.06033592751018 0.04107766603845
18 0.09083266851032 -0.05997479066772 0.04387519921148
19 -0.09679623760298 0.05991013776917 0.04469907836352
20 0.08337119478606 0.05573943068046 0.04159318898796
21 0.08571554826690 -0.05982956942777 0.03831505943654
22 -0.09304883077580 -0.05659257014879 0.04081385201278
23 0.09611836494122 0.06193647133669 0.04535977271325
24 -0.09110576285770 0.06076898077558 0.04380570372263
frms,max,avg= 7.5633531E-02 1.2943904E-01 1.966E-03 -6.808E-04 9.271E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.18877542525352 5.65162588232873 -4.27909264893055
2 0.75700173741534 -5.30127274678701 -5.47757578946115
3 0.34983080997542 6.44157978854527 -5.05145188065372
4 0.69533272374067 -5.76432924604226 -4.28562151713713
5 -0.56375763719365 5.95694609159814 -4.18456304330774
6 0.86993437081327 -6.31592587535467 -4.05919786661348
7 0.53415733025940 5.19023916671674 -4.21318071515554
8 -1.01965382011083 -6.63633674432878 -4.50483689630741
9 0.11094857107708 -6.23144556566920 -1.89369942161830
10 -0.12612383660838 -0.22452176830015 6.59407716474672
11 0.18660420949452 6.36816263023753 -1.96979602642449
12 -0.11625779976323 0.36453749028048 6.60421747804710
13 -0.09850334093121 -0.15985514637887 6.65602259403279
14 0.04912470119451 -6.32283051298955 -2.01803581074616
15 -0.31018463814808 0.44459596979269 6.50317561106692
16 -0.18206231796005 6.45541562795901 -1.88026391025812
17 -4.80874128248477 -3.10259787718980 2.11229833881852
18 4.67080322005632 -3.08402747565617 2.25615326642411
19 -4.97746224678986 3.08070289022093 2.29851883224322
20 4.28711884670015 2.86623652674907 2.13880759250490
21 4.40767033953661 -3.07655989987838 1.97023940755981
22 -4.78476285611585 -2.91010671840157 2.09873247731921
23 4.94260463594077 3.18490114297893 2.33249309884566
24 -4.68484629484464 3.12486636956889 2.25257966500483
frms,max,avg= 3.8892322E+00 6.6560226E+00 1.011E-01 -3.501E-02 4.767E-02 e/A
length scales= 8.489100000000 14.703600000000 13.862700000000 bohr
= 4.492238241441 7.780810004224 7.335824889521 angstroms
prteigrs : about to open file t01o_EIG
Fermi (or HOMO) energy (hartree) = -0.03898 Average Vxc (hartree)= -0.27138
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 35, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.73986 -0.73923 -0.73871 -0.73786 -0.71940 -0.71856 -0.71698 -0.71626
-0.29216 -0.29192 -0.29163 -0.29049 -0.28944 -0.28893 -0.28844 -0.28713
-0.17459 -0.17417 -0.17377 -0.17234 -0.12462 -0.12440 -0.12284 -0.12154
-0.05307 -0.05275 -0.05146 -0.05022 -0.04800 -0.04644 -0.04301 -0.03898
0.23523 0.23721 0.24449
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.41208882577074E+01
hartree : 5.76075018674060E+01
xc : -3.09295004217738E+01
Ewald energy : -5.32780190420899E+01
psp_core : 1.76821141880923E-02
local_psp : -2.00370206851901E+02
non_local_psp : 1.13211173978905E+01
total_energy : -1.31510536678572E+02
total_energy_eV : -3.57858369519524E+03
band_energy : -1.94384346042430E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.44138142E-03 sigma(3 2)= -8.39797966E-06
sigma(2 2)= 4.46689869E-03 sigma(3 1)= 2.12767289E-06
sigma(3 3)= 4.45213104E-03 sigma(2 1)= 1.69032054E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.3103E+02 GPa]
- sigma(1 1)= 1.30669931E+02 sigma(3 2)= -2.47077050E-01
- sigma(2 2)= 1.31420674E+02 sigma(3 1)= 6.25982870E-02
- sigma(3 3)= 1.30986196E+02 sigma(2 1)= 4.97309389E-03
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 3
acell 8.4891000000E+00 1.4703600000E+01 1.3862700000E+01 Bohr
amu 1.59994000E+01 1.00794000E+00
ecut 2.00000000E+01 Hartree
etotal -1.3151053668E+02
fcart -3.6710978427E-03 1.0990663407E-01 -8.3215110077E-02
1.4721341199E-02 -1.0309334977E-01 -1.0652189837E-01
6.8031266787E-03 1.2526879298E-01 -9.8235107016E-02
1.3522069722E-02 -1.1209836572E-01 -8.3342076360E-02
-1.0963341457E-02 1.1584416730E-01 -8.1376801776E-02
1.6917531441E-02 -1.2282521321E-01 -7.8938837040E-02
1.0387707087E-02 1.0093409024E-01 -8.1933326934E-02
-1.9829111413E-02 -1.2905621308E-01 -8.7605137108E-02
2.1576063695E-03 -1.2118233262E-01 -3.6826593568E-02
-2.4527183232E-03 -4.3662535955E-03 1.2823439503E-01
3.6288744152E-03 1.2384105644E-01 -3.8306437046E-02
-2.2608544377E-03 7.0891260998E-03 1.2843159275E-01
-1.9155851558E-03 -3.1086879144E-03 1.2943904194E-01
9.5532341849E-04 -1.2295948705E-01 -3.9244551569E-02
-6.0321313244E-03 8.6460157799E-03 1.2646664111E-01
-3.5405486800E-03 1.2553785724E-01 -3.6565314449E-02
-9.3515136966E-02 -6.0335927510E-02 4.1077666038E-02
9.0832668510E-02 -5.9974790668E-02 4.3875199211E-02
-9.6796237603E-02 5.9910137769E-02 4.4699078364E-02
8.3371194786E-02 5.5739430680E-02 4.1593188988E-02
8.5715548267E-02 -5.9829569428E-02 3.8315059437E-02
-9.3048830776E-02 -5.6592570149E-02 4.0813852013E-02
9.6118364941E-02 6.1936471337E-02 4.5359772713E-02
-9.1105762858E-02 6.0768980776E-02 4.3805703723E-02
- fftalg 512
istwfk 1
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 8.48910000E+00
P mkmem 1
natom 24
nband 35
ngfft 36 60 60
nkpt 1
nstep 1
nsym 1
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 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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
strten 4.4413814215E-03 4.4668986859E-03 4.4521310437E-03
-8.3979796552E-06 2.1276728875E-06 1.6903205420E-07
toldfe 1.00000000E-04 Hartree
tolsym 1.00000000E-08
typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2
xangst 0.0000000000E+00 5.1872000000E+00 4.5849000000E-01
0.0000000000E+00 2.5936000000E+00 4.1263900000E+00
2.2461200000E+00 1.2968000000E+00 4.5849000000E-01
2.2461200000E+00 6.4840000000E+00 4.1263900000E+00
2.2461200000E+00 6.4840000000E+00 -4.5849000000E-01
2.2461200000E+00 1.2968000000E+00 3.2094200000E+00
0.0000000000E+00 2.5936000000E+00 -4.5849000000E-01
0.0000000000E+00 5.1872000000E+00 3.2094200000E+00
0.0000000000E+00 4.2718100000E+00 1.7870000000E-01
0.0000000000E+00 5.1458600000E+00 1.4147900000E+00
0.0000000000E+00 3.5090000000E+00 3.8466100000E+00
0.0000000000E+00 2.6349500000E+00 5.0827000000E+00
2.2461200000E+00 1.2554600000E+00 1.4147900000E+00
2.2461200000E+00 3.8140000000E-01 1.7870000000E-01
2.2461200000E+00 6.5253500000E+00 5.0827000000E+00
2.2461200000E+00 7.3994000000E+00 3.8466100000E+00
1.4891700000E+00 6.0056300000E+00 -1.2023000000E-01
3.0030700000E+00 6.0056300000E+00 -1.2023000000E-01
1.4891700000E+00 1.7751700000E+00 3.5476800000E+00
3.0030700000E+00 1.7751700000E+00 3.5476800000E+00
7.5695000000E-01 2.1152300000E+00 -1.2023000000E-01
-7.5695000000E-01 2.1152300000E+00 -1.2023000000E-01
7.5695000000E-01 5.6655700000E+00 3.5476800000E+00
-7.5695000000E-01 5.6655700000E+00 3.5476800000E+00
xcart 0.0000000000E+00 9.8023873965E+00 8.6642053467E-01
0.0000000000E+00 4.9011936983E+00 7.7977470175E+00
4.2445516616E+00 2.4505968491E+00 8.6642053467E-01
4.2445516616E+00 1.2252984246E+01 7.7977470175E+00
4.2445516616E+00 1.2252984246E+01 -8.6642053467E-01
4.2445516616E+00 2.4505968491E+00 6.0649248454E+00
0.0000000000E+00 4.9011936983E+00 -8.6642053467E-01
0.0000000000E+00 9.8023873965E+00 6.0649248454E+00
0.0000000000E+00 8.0725509917E+00 3.3769405995E-01
0.0000000000E+00 9.7242661182E+00 2.6735656355E+00
0.0000000000E+00 6.6310490003E+00 7.2690394400E+00
0.0000000000E+00 4.9793338738E+00 9.6049110156E+00
4.2445516616E+00 2.3724755708E+00 2.6735656355E+00
4.2445516616E+00 7.2074154708E-01 3.3769405995E-01
4.2445516616E+00 1.2331124421E+01 9.6049110156E+00
4.2445516616E+00 1.3982839548E+01 7.2690394400E+00
2.8141234653E+00 1.1348995955E+01 -2.2720177296E-01
5.6749798579E+00 1.1348995955E+01 -2.2720177296E-01
2.8141234653E+00 3.3545851393E+00 6.7041436071E+00
5.6749798579E+00 3.3545851393E+00 6.7041436071E+00
1.4304281963E+00 3.9972054081E+00 -2.2720177296E-01
-1.4304281963E+00 3.9972054081E+00 -2.2720177296E-01
1.4304281963E+00 1.0706375687E+01 6.7041436071E+00
-1.4304281963E+00 1.0706375687E+01 6.7041436071E+00
xred 0.0000000000E+00 6.6666580950E-01 6.2500128739E-02
0.0000000000E+00 3.3333290475E-01 5.6249843230E-01
5.0000019573E-01 1.6666645237E-01 6.2500128739E-02
5.0000019573E-01 8.3333226187E-01 5.6249843230E-01
5.0000019573E-01 8.3333226187E-01 -6.2500128739E-02
5.0000019573E-01 1.6666645237E-01 4.3749953800E-01
0.0000000000E+00 3.3333290475E-01 -6.2500128739E-02
0.0000000000E+00 6.6666580950E-01 4.3749953800E-01
0.0000000000E+00 5.4901867514E-01 2.4359905354E-02
0.0000000000E+00 6.6135273798E-01 1.9286038330E-01
0.0000000000E+00 4.5098132432E-01 5.2435957209E-01
0.0000000000E+00 3.3864726148E-01 6.9286005003E-01
5.0000019573E-01 1.6135338086E-01 1.9286038330E-01
5.0000019573E-01 4.9018032800E-02 2.4359905354E-02
5.0000019573E-01 8.3864661860E-01 6.9286005003E-01
5.0000019573E-01 9.5098068144E-01 5.2435957209E-01
3.3149844687E-01 7.7185151633E-01 -1.6389431565E-02
6.6850194460E-01 7.7185151633E-01 -1.6389431565E-02
3.3149844687E-01 2.2814719792E-01 4.8361023517E-01
6.6850194460E-01 2.2814719792E-01 4.8361023517E-01
1.6850174886E-01 2.7185215920E-01 -1.6389431565E-02
-1.6850174886E-01 2.7185215920E-01 -1.6389431565E-02
1.6850174886E-01 7.2814655504E-01 4.8361023517E-01
-1.6850174886E-01 7.2814655504E-01 4.8361023517E-01
znucl 8.00000 1.00000
================================================================================
- 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] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] 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
-
- [4] 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
-
- And optionally:
-
- [5] 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.
- 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
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