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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_t184/t184.abi
- output file -> t184.abo
- root for input files -> t184i
- root for output files -> t184o
Symmetries : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 16 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 4
occopt = 1 xclevel = 1
- mband = 40 mffmem = 1 mkmem = 1
mpw = 66 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 34.923 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.042 Mbytes ; DEN or POT disk file : 0.846 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.94100000E+00 5.49380500E+01 5.89332000E+01
1.59994000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.58983305E+00
P mkmem 1
natom 16
nband 40
ngfft 48 48 48
nkpt 1
nline 1
nstep 1
nsym 12
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 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 5.5898347888E+00 -0.0000000000E+00 -0.0000000000E+00
-2.7949173849E+00 4.8229098846E+00 4.1738537944E-01
0.0000000000E+00 -1.6082816610E-02 3.7616740511E+01
spgroup 166
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 1 0 0 -1 0 0 -1 1 -1 -1 0 0 1 0 0 1 -1
-1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0 0 0 1 -1
0 -1 0 -1 0 0 -1 -1 1 0 1 0 1 0 0 1 1 -1
0 1 0 -1 -1 0 -1 -1 1 0 -1 0 1 1 0 1 1 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
tolwfr 1.00000000E-12
typat 1 1 1 1 1 2 2 3 4 4 4 4 4 4 4 4
xangst 1.4790065888E+00 1.9343556658E+00 7.3597929537E+00
1.2348370828E-09 6.2494567572E-01 1.2586301598E+01
3.7651636868E-09 1.9144623243E+00 1.7493451842E+01
1.4790065862E+00 6.1356299415E-01 2.8140387463E+00
2.5000007547E-09 1.2739593300E+00 5.0869158500E+00
5.6115223347E-12 -5.6323527528E-03 1.9872662754E+01
4.9943897262E-09 2.5450403528E+00 1.0207090686E+01
1.4790065875E+00 1.2697040000E+00 1.5039876720E+01
1.4790065881E+00 1.5974946428E+00 1.1252239189E+01
6.4539700737E-10 3.2256992876E-01 1.6080268716E+01
3.1684913473E-09 1.6168871029E+00 1.1243680114E+00
1.4790065856E+00 3.1376879089E-01 6.2781759960E+00
1.4790065894E+00 2.2341498691E+00 3.8956557040E+00
1.8315099978E-09 9.3103155706E-01 9.0494636886E+00
4.3546038798E-09 2.2168380712E+00 1.3999484724E+01
1.4790065869E+00 9.4191335715E-01 1.8827514251E+01
xcart 2.7949174016E+00 3.6554024520E+00 1.3907993077E+01
2.3335039053E-09 1.1809761750E+00 2.3784663046E+01
7.1151282136E-09 3.6178094846E+00 3.3057833100E+01
2.7949173967E+00 1.1594660242E+00 5.3177625578E+00
4.7243167583E-09 2.4074342381E+00 9.6128778175E+00
1.0604240401E-11 -1.0643604187E-02 3.7553890135E+01
9.4380287834E-09 4.8094292638E+00 1.9288606011E+01
2.7949173991E+00 2.3993928298E+00 2.8421248073E+01
2.7949174003E+00 3.0188273737E+00 2.1263650448E+01
1.2196235909E-09 6.0956882406E-01 3.0387304017E+01
5.9875809008E-09 3.0554738123E+00 2.1247476141E+00
2.7949173956E+00 5.9293708382E-01 1.1864033247E+01
2.7949174027E+00 4.2219313924E+00 7.3617223885E+00
3.4610523055E-09 1.7593946639E+00 1.7101008021E+01
8.2290087500E-09 4.1892168356E+00 2.6455192129E+01
2.7949173979E+00 1.7799582859E+00 3.5578845698E+01
xred 8.7956476000E-01 7.5912952000E-01 3.6130572000E-01
1.2348365667E-01 2.4696731333E-01 6.2954903000E-01
3.7651634333E-01 7.5303268667E-01 8.7045097000E-01
6.2043524000E-01 2.4087048000E-01 1.3869428000E-01
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
5.6108666667E-04 1.1221733333E-03 9.9831674000E-01
4.9943891333E-01 9.9887782667E-01 5.0168326000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
8.1389830667E-01 6.2779661333E-01 5.5830508000E-01
6.4539636667E-02 1.2907927333E-01 8.0638109000E-01
3.1684908333E-01 6.3369816667E-01 4.9452750000E-02
5.6199445667E-01 1.2398891333E-01 3.1401663000E-01
9.3800554333E-01 8.7601108667E-01 1.8598337000E-01
1.8315091667E-01 3.6630183333E-01 4.5054725000E-01
4.3546036333E-01 8.7092072667E-01 6.9361891000E-01
6.8610169333E-01 3.7220338667E-01 9.4169492000E-01
znucl 3.00000 25.00000 27.00000 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: 16, nkpt: 1, mband: 40, nsppol: 1, nspinor: 1, nspden: 1, mpw: 66, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 7.60000000E+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)= 5.5898348 0.0000000 0.0000000 G(1)= 0.1788962 0.1036680 0.0000443
R(2)= -2.7949174 4.8229099 0.4173854 G(2)= 0.0000000 0.2073360 0.0000886
R(3)= 0.0000000 -0.0160828 37.6167405 G(3)= 0.0000000 -0.0023005 0.0265829
Unit cell volume ucvol= 1.0141574E+03 bohr^3
Angles (23,13,12)= 8.57390099E+01 9.00000000E+01 1.20000010E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01180
--- 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/3li.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/3li.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Li, from PRB58, 3641 (1998)
- 3.00000 1.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.7875530
cc1 = -1.8926120; cc2 = 0.2860600; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6663750; h11s= 1.8588110; h22s= 0.0000000; h33s= 0.0000000
rrp = 1.0793060; h11p= -0.0058950; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0000190; 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= -4.06105052
--- l ekb(1:nproj) -->
0 1.949828
1 -0.061213
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/25mn.7.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/25mn.7.hgh
- Hartwigsen-Goedecker-Hutter psp for Mn, from PRB58, 3641 (1998)
- 25.00000 7.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6400000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4812460; h11s= 2.7990310; h22s= 2.4861010; h33s= 2.5656300
rrp = 0.6693040; h11p= 1.3687760; h22p= 0.3167630; h33p= 0.0000000
k11p= -0.0136850; k22p= 0.0429380; k33p= 0.0000000
rrd = 0.3277630; h11d= -7.9954180; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0045360; 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= 18.01514891
--- l ekb(1:nproj) -->
0 0.342999 0.869789 1.889043
1 0.285674 1.319384
2 -0.046071
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/27co.9.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/27co.9.hgh
- Hartwigsen-Goedecker-Hutter psp for Co, from PRB58, 3641 (1998)
- 27.00000 9.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5800000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.4404570; h11s= 3.3349780; h22s= 2.8731500; h33s= 3.0910280
rrp = 0.6100480; h11p= 1.6340050; h22p= 0.3560830; h33p= 0.0000000
k11p= -0.0175210; k22p= 0.0587660; k33p= 0.0000000
rrd = 0.2916610; h11d= -10.3588000; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0071370; 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= 19.02297184
--- l ekb(1:nproj) -->
0 0.299199 0.798777 1.718844
1 0.202837 0.989303
2 -0.026371
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
2.68059717E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 131.000 131.000
================================================================================
--- !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 -83.325310540009 -8.333E+01 4.638E-02 3.687E+06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.29647807E-02 sigma(3 2)= -1.01947799E-02
sigma(2 2)= -4.20825351E-02 sigma(3 1)= 3.38033427E-14
sigma(3 3)= 7.48363952E-02 sigma(2 1)= 7.90639878E-11
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.638E-02 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5898348, -0.0000000, -0.0000000, ]
- [ -2.7949174, 4.8229099, 0.4173854, ]
- [ 0.0000000, -0.0160828, 37.6167405, ]
lattice_lengths: [ 5.58983, 5.58983, 37.61674, ]
lattice_angles: [ 85.739, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0141574E+03
convergence: {deltae: -8.333E+01, res2: 3.687E+06, residm: 4.638E-02, diffor: null, }
etotal : -8.33253105E+01
entropy : 0.00000000E+00
fermie : 7.26497042E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.29647807E-02, 7.90639878E-11, 3.38033427E-14, ]
- [ 7.90639878E-11, -4.20825351E-02, -1.01947799E-02, ]
- [ 3.38033427E-14, -1.01947799E-02, 7.48363952E-02, ]
pressure_GPa: 1.0014E+02
xred :
- [ 8.7956E-01, 7.5913E-01, 3.6131E-01, Li]
- [ 1.2348E-01, 2.4697E-01, 6.2955E-01, Li]
- [ 3.7652E-01, 7.5303E-01, 8.7045E-01, Li]
- [ 6.2044E-01, 2.4087E-01, 1.3869E-01, Li]
- [ 2.5000E-01, 5.0000E-01, 2.5000E-01, Li]
- [ 5.6109E-04, 1.1222E-03, 9.9832E-01, Mn]
- [ 4.9944E-01, 9.9888E-01, 5.0168E-01, Mn]
- [ 7.5000E-01, 5.0000E-01, 7.5000E-01, Co]
- [ 8.1390E-01, 6.2780E-01, 5.5831E-01, O]
- [ 6.4540E-02, 1.2908E-01, 8.0638E-01, O]
- [ 3.1685E-01, 6.3370E-01, 4.9453E-02, O]
- [ 5.6199E-01, 1.2399E-01, 3.1402E-01, O]
- [ 9.3801E-01, 8.7601E-01, 1.8598E-01, O]
- [ 1.8315E-01, 3.6630E-01, 4.5055E-01, O]
- [ 4.3546E-01, 8.7092E-01, 6.9362E-01, O]
- [ 6.8610E-01, 3.7220E-01, 9.4169E-01, O]
cartesian_forces: # hartree/bohr
- [ 1.41813628E-24, -7.32489453E-01, 8.46395393E+00, ]
- [ 2.55881112E-24, -2.94295711E-01, 3.40060233E+00, ]
- [ 1.16533808E-24, 2.94295711E-01, -3.40060233E+00, ]
- [ 1.71409516E-24, 7.32489453E-01, -8.46395393E+00, ]
- [ 1.66476868E-24, -8.67361738E-18, -5.55111512E-17, ]
- [ 2.71295637E-24, 7.51466686E-02, -8.68323685E-01, ]
- [ 6.16580993E-25, -7.51466686E-02, 8.68323685E-01, ]
- [ 1.66476868E-24, -8.67361738E-18, -5.55111512E-17, ]
- [ 5.01896928E-24, 1.13614332E-01, -1.31281955E+00, ]
- [ -1.52542138E-23, -2.65789601E-01, 3.07121274E+00, ]
- [ -7.41130354E-24, -6.03268348E-01, 6.97079731E+00, ]
- [ 3.60699881E-24, 3.14776566E-01, -3.63725968E+00, ]
- [ -1.85590879E-24, -3.14776566E-01, 3.63725968E+00, ]
- [ -1.88673784E-24, 6.03268348E-01, -6.97079731E+00, ]
- [ 5.95617239E-24, 2.65789601E-01, -3.07121274E+00, ]
- [ -1.68943192E-24, -1.13614332E-01, 1.31281955E+00, ]
force_length_stats: {min: 5.61846914E-17, max: 8.49559044E+00, mean: 3.47857493E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92736275
2 2.00000 1.42847763
3 2.00000 1.42847763
4 2.00000 1.92736275
5 2.00000 2.22507641
6 2.00000 1.92007792
7 2.00000 1.92007792
8 2.00000 2.96430394
9 2.00000 3.88575376
10 2.00000 4.08149333
11 2.00000 3.51907740
12 2.00000 4.40752493
13 2.00000 4.40752493
14 2.00000 3.51907740
15 2.00000 4.08149333
16 2.00000 3.88575376
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.054E-03; max= 46.383E-03
reduced coordinates (array xred) for 16 atoms
0.879564760000 0.759129520000 0.361305720000
0.123483656667 0.246967313333 0.629549030000
0.376516343333 0.753032686667 0.870450970000
0.620435240000 0.240870480000 0.138694280000
0.250000000000 0.500000000000 0.250000000000
0.000561086667 0.001122173333 0.998316740000
0.499438913333 0.998877826667 0.501683260000
0.750000000000 0.500000000000 0.750000000000
0.813898306667 0.627796613333 0.558305080000
0.064539636667 0.129079273333 0.806381090000
0.316849083333 0.633698166667 0.049452750000
0.561994456667 0.123988913333 0.314016630000
0.938005543333 0.876011086667 0.185983370000
0.183150916667 0.366301833333 0.450547250000
0.435460363333 0.870920726667 0.693618910000
0.686101693333 0.372203386667 0.941694920000
rms dE/dt= 9.6195E+01; max dE/dt= 3.1840E+02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -318.398139158870
2 -0.000000000000 0.000000000000 -127.924308366927
3 0.000000000000 -0.000000000000 127.924308366927
4 -0.000000000000 0.000000000000 318.398139158870
5 0.000000000000 0.000000000000 0.000000000000
6 -0.000000000000 0.000000000000 32.664715326557
7 0.000000000000 0.000000000000 -32.664715326557
8 0.000000000000 0.000000000000 0.000000000000
9 -0.000000000000 0.000000000000 49.385819411283
10 0.000000000000 0.000000000000 -115.533287303054
11 0.000000000000 -0.000000000000 -262.228375699072
12 -0.000000000000 -0.000000000000 136.826915885634
13 0.000000000000 0.000000000000 -136.826915885634
14 0.000000000000 0.000000000000 262.228375699072
15 -0.000000000000 0.000000000000 115.533287303054
16 0.000000000000 0.000000000000 -49.385819411283
cartesian coordinates (angstrom) at end:
1 1.47900658879565 1.93435566584621 7.35979295369425
2 0.00000000123484 0.62494567572185 12.58630159815171
3 0.00000000376516 1.91446232427815 17.49345184184829
4 1.47900658620435 0.61356299415379 2.81403874630575
5 0.00000000250000 1.27395933000000 5.08691585000000
6 0.00000000000561 -0.00563235275284 19.87266275352746
7 0.00000000499439 2.54504035275284 10.20709068647254
8 1.47900658750000 1.26970400000000 15.03987672000000
9 1.47900658813898 1.59749464284727 11.25223918858256
10 0.00000000064540 0.32256992876201 16.08026871639283
11 0.00000000316849 1.61688710293604 1.12436801136893
12 1.47900658561995 0.31376879088542 6.27817599603727
13 1.47900658938006 2.23414986911458 3.89565570396273
14 0.00000000183151 0.93103155706396 9.04946368863107
15 0.00000000435460 2.21683807123799 13.99948472360717
16 1.47900658686102 0.94191335715273 18.82751425141744
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.73248945284139 8.46395392950312
2 0.00000000000000 -0.29429571067326 3.40060232557129
3 0.00000000000000 0.29429571067326 -3.40060232557129
4 0.00000000000000 0.73248945284139 -8.46395392950312
5 0.00000000000000 -0.00000000000000 -0.00000000000000
6 0.00000000000000 0.07514666863311 -0.86832368547971
7 0.00000000000000 -0.07514666863311 0.86832368547971
8 0.00000000000000 -0.00000000000000 -0.00000000000000
9 0.00000000000000 0.11361433183705 -1.31281954527784
10 -0.00000000000000 -0.26578960111119 3.07121273899521
11 -0.00000000000000 -0.60326834805858 6.97079730675791
12 0.00000000000000 0.31477656564140 -3.63725967567341
13 -0.00000000000000 -0.31477656564140 3.63725967567341
14 -0.00000000000000 0.60326834805858 -6.97079730675791
15 0.00000000000000 0.26578960111119 -3.07121273899521
16 -0.00000000000000 -0.11361433183705 1.31281954527784
frms,max,avg= 2.5666895E+00 8.4639539E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -37.66611893164777 435.23397381898747
2 0.00000000000000 -15.13329263144104 174.86598767715270
3 0.00000000000000 15.13329263144105 -174.86598767715270
4 0.00000000000000 37.66611893164777 -435.23397381898747
5 0.00000000000000 -0.00000000000000 -0.00000000000000
6 0.00000000000000 3.86419674313676 -44.65099542604315
7 0.00000000000000 -3.86419674313676 44.65099542604315
8 0.00000000000000 -0.00000000000000 -0.00000000000000
9 0.00000000000000 5.84228335126699 -67.50788961726475
10 -0.00000000000000 -13.66744966417562 157.92809554137705
11 -0.00000000000000 -31.02130311573744 358.45277960829441
12 0.00000000000000 16.18646044984366 -187.03539688900835
13 -0.00000000000000 -16.18646044984366 187.03539688900830
14 -0.00000000000000 31.02130311573744 -358.45277960829429
15 0.00000000000000 13.66744966417562 -157.92809554137705
16 -0.00000000000000 -5.84228335126699 67.50788961726475
frms,max,avg= 1.3198447E+02 4.3523397E+02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t184o_EIG
Fermi (or HOMO) energy (hartree) = 0.72650 Average Vxc (hartree)= -0.46390
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 40, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.34372 -0.31629 -0.29479 -0.28333 -0.27913 -0.21865 -0.18987 -0.17575
0.19145 0.21062 0.24119 0.30263 0.33584 0.44318 0.47255 0.51576
0.52977 0.53794 0.53978 0.54104 0.55330 0.56376 0.56481 0.57022
0.57314 0.57729 0.58035 0.58224 0.58810 0.59510 0.60446 0.62585
0.65484 0.66231 0.67761 0.68202 0.70388 0.72650 0.75952 0.77471
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.20442061469134E+01
hartree : 6.31047426902006E+00
xc : -2.85805772614963E+01
Ewald energy : -1.02492887063953E+02
psp_core : 2.64317674390826E+00
local_psp : -3.23744208614800E+01
non_local_psp : 1.91247174870784E+01
total_energy : -8.33253105400094E+01
total_energy_eV : -2.26739701035790E+03
band_energy : 2.76919638486532E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.29647807E-02 sigma(3 2)= -1.01947799E-02
sigma(2 2)= -4.20825351E-02 sigma(3 1)= 3.38033427E-14
sigma(3 3)= 7.48363952E-02 sigma(2 1)= 7.90639878E-11
-Cartesian components of stress tensor (GPa) [Pressure= 1.0014E+02 GPa]
- sigma(1 1)= -1.26406728E+03 sigma(3 2)= -2.99940729E+02
- sigma(2 2)= -1.23811072E+03 sigma(3 1)= 9.94528510E-10
- sigma(3 3)= 2.20176239E+03 sigma(2 1)= 2.32614244E-06
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.94100000E+00 5.49380500E+01 5.89332000E+01
1.59994000E+01
ecut 2.00000000E+00 Hartree
etotal -8.3325310540E+01
fcart 1.4181362843E-24 -7.3248945284E-01 8.4639539295E+00
2.5588111216E-24 -2.9429571067E-01 3.4006023256E+00
1.1653380771E-24 2.9429571067E-01 -3.4006023256E+00
1.7140951610E-24 7.3248945284E-01 -8.4639539295E+00
1.6647686815E-24 -8.6736173799E-18 -5.5511151231E-17
2.7129563699E-24 7.5146668633E-02 -8.6832368548E-01
6.1658099316E-25 -7.5146668633E-02 8.6832368548E-01
1.6647686815E-24 -8.6736173799E-18 -5.5511151231E-17
5.0189692843E-24 1.1361433184E-01 -1.3128195453E+00
-1.5254213771E-23 -2.6578960111E-01 3.0712127390E+00
-7.4113035377E-24 -6.0326834806E-01 6.9707973068E+00
3.6069988100E-24 3.1477656564E-01 -3.6372596757E+00
-1.8559087894E-24 -3.1477656564E-01 3.6372596757E+00
-1.8867378391E-24 6.0326834806E-01 -6.9707973068E+00
5.9561723939E-24 2.6578960111E-01 -3.0712127390E+00
-1.6894319212E-24 -1.1361433184E-01 1.3128195453E+00
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.58983305E+00
P mkmem 1
natom 16
nband 40
ngfft 48 48 48
nkpt 1
nline 1
nstep 1
nsym 12
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 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 5.5898347888E+00 -0.0000000000E+00 -0.0000000000E+00
-2.7949173849E+00 4.8229098846E+00 4.1738537944E-01
0.0000000000E+00 -1.6082816610E-02 3.7616740511E+01
spgroup 166
strten -4.2964780655E-02 -4.2082535062E-02 7.4836395215E-02
-1.0194779868E-02 3.3803342680E-14 7.9063987840E-11
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 1 0 0 -1 0 0 -1 1 -1 -1 0 0 1 0 0 1 -1
-1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0 0 0 1 -1
0 -1 0 -1 0 0 -1 -1 1 0 1 0 1 0 0 1 1 -1
0 1 0 -1 -1 0 -1 -1 1 0 -1 0 1 1 0 1 1 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 -0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
tolwfr 1.00000000E-12
typat 1 1 1 1 1 2 2 3 4 4 4 4 4 4 4 4
xangst 1.4790065888E+00 1.9343556658E+00 7.3597929537E+00
1.2348370828E-09 6.2494567572E-01 1.2586301598E+01
3.7651636868E-09 1.9144623243E+00 1.7493451842E+01
1.4790065862E+00 6.1356299415E-01 2.8140387463E+00
2.5000007547E-09 1.2739593300E+00 5.0869158500E+00
5.6115223347E-12 -5.6323527528E-03 1.9872662754E+01
4.9943897262E-09 2.5450403528E+00 1.0207090686E+01
1.4790065875E+00 1.2697040000E+00 1.5039876720E+01
1.4790065881E+00 1.5974946428E+00 1.1252239189E+01
6.4539700737E-10 3.2256992876E-01 1.6080268716E+01
3.1684913473E-09 1.6168871029E+00 1.1243680114E+00
1.4790065856E+00 3.1376879089E-01 6.2781759960E+00
1.4790065894E+00 2.2341498691E+00 3.8956557040E+00
1.8315099978E-09 9.3103155706E-01 9.0494636886E+00
4.3546038798E-09 2.2168380712E+00 1.3999484724E+01
1.4790065869E+00 9.4191335715E-01 1.8827514251E+01
xcart 2.7949174016E+00 3.6554024520E+00 1.3907993077E+01
2.3335039053E-09 1.1809761750E+00 2.3784663046E+01
7.1151282136E-09 3.6178094846E+00 3.3057833100E+01
2.7949173967E+00 1.1594660242E+00 5.3177625578E+00
4.7243167583E-09 2.4074342381E+00 9.6128778175E+00
1.0604240401E-11 -1.0643604187E-02 3.7553890135E+01
9.4380287834E-09 4.8094292638E+00 1.9288606011E+01
2.7949173991E+00 2.3993928298E+00 2.8421248073E+01
2.7949174003E+00 3.0188273737E+00 2.1263650448E+01
1.2196235909E-09 6.0956882406E-01 3.0387304017E+01
5.9875809008E-09 3.0554738123E+00 2.1247476141E+00
2.7949173956E+00 5.9293708382E-01 1.1864033247E+01
2.7949174027E+00 4.2219313924E+00 7.3617223885E+00
3.4610523055E-09 1.7593946639E+00 1.7101008021E+01
8.2290087500E-09 4.1892168356E+00 2.6455192129E+01
2.7949173979E+00 1.7799582859E+00 3.5578845698E+01
xred 8.7956476000E-01 7.5912952000E-01 3.6130572000E-01
1.2348365667E-01 2.4696731333E-01 6.2954903000E-01
3.7651634333E-01 7.5303268667E-01 8.7045097000E-01
6.2043524000E-01 2.4087048000E-01 1.3869428000E-01
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
5.6108666667E-04 1.1221733333E-03 9.9831674000E-01
4.9943891333E-01 9.9887782667E-01 5.0168326000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
8.1389830667E-01 6.2779661333E-01 5.5830508000E-01
6.4539636667E-02 1.2907927333E-01 8.0638109000E-01
3.1684908333E-01 6.3369816667E-01 4.9452750000E-02
5.6199445667E-01 1.2398891333E-01 3.1401663000E-01
9.3800554333E-01 8.7601108667E-01 1.8598337000E-01
1.8315091667E-01 3.6630183333E-01 4.5054725000E-01
4.3546036333E-01 8.7092072667E-01 6.9361891000E-01
6.8610169333E-01 3.7220338667E-01 9.4169492000E-01
znucl 3.00000 25.00000 27.00000 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,
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [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,
- 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:
-
- [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.
- 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
-
- Proc. 0 individual time (sec): cpu= 3.9 wall= 4.0
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.9 wall= 4.0
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