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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_t199/t199.abi
- output file -> t199.abo
- root for input files -> t199i
- root for output files -> t199o
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 = 6
lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 14 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 4
occopt = 1 xclevel = 1
- mband = 36 mffmem = 1 mkmem = 1
mpw = 130 nfft = 5832 nkpt = 1
================================================================================
P This job should need less than 3.489 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.073 Mbytes ; DEN or POT disk file : 0.046 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 2.43050000E+01 4.49559100E+01 5.09415000E+01
3.20660000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.39340352E+01
P mkmem 1
natom 14
nband 36
ngfft 18 18 18
nkpt 1
nline 1
nstep 1
nsym 1
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 0.000000 0.000000
rprim 1.2176471672E+01 2.1833895739E-04 7.0301887149E+00
4.0675251032E+00 1.1386693101E+01 7.0154683341E+00
4.3043407067E-02 1.2376345568E-02 1.3985819910E+01
spgroup 1
tolwfr 1.00000000E-12
typat 1 1 2 2 3 3 4 4 4 4 4 4 4 4
xangst 7.5447645385E+00 5.2753117024E+00 1.2973245550E+01
1.0736578220E+00 7.5711168363E-01 1.8601991035E+00
4.3094711883E+00 3.0154340391E+00 7.4181818331E+00
1.0885884230E+00 3.0155772817E+00 5.5552458400E+00
4.3207986472E+00 3.0197685208E+00 1.1117450492E+01
3.2331906981E+00 3.3159859740E-03 5.5608482589E+00
6.2974807963E+00 4.5047638788E+00 1.0997387599E+01
2.2535018524E+00 1.4903171134E+00 7.2570974659E+00
3.2706562121E+00 4.3636004408E+00 5.4959962063E+00
5.1825164037E+00 1.5277073697E+00 5.4882616543E+00
5.3479934397E+00 1.6686508023E+00 9.3377839926E+00
3.4358668645E+00 4.5048953065E+00 9.3454048811E+00
2.3210986027E+00 1.5274190866E+00 3.8358404014E+00
6.3649552338E+00 4.5422272721E+00 7.5765594377E+00
xcart 1.4257538715E+01 9.9688943832E+00 2.4515881144E+01
2.0289192439E+00 1.4307337341E+00 3.5152668582E+00
8.1437203234E+00 5.6983445058E+00 1.4018332069E+01
2.0571339909E+00 5.6986151950E+00 1.0497893238E+01
8.1651261186E+00 5.7065354890E+00 2.1008936726E+01
6.1098449549E+00 6.2663053513E-03 1.0508480276E+01
1.1900514032E+01 8.5127700243E+00 2.0782050739E+01
4.2585013410E+00 2.8162911954E+00 1.3713926730E+01
6.1806445157E+00 8.2460097865E+00 1.0385927657E+01
9.7935366822E+00 2.8869485399E+00 1.0371311472E+01
1.0106242962E+01 3.1532930278E+00 1.7645854434E+01
6.4928474029E+00 8.5130183867E+00 1.7660255826E+01
4.3862406865E+00 2.8864037639E+00 7.2486878481E+00
1.2028022240E+01 8.5835655776E+00 1.4317622367E+01
xred 8.7568766000E-01 8.7451953000E-01 8.7406156000E-01
1.2425457000E-01 1.2551037000E-01 1.2592896000E-01
5.0005388000E-01 4.9988565000E-01 5.0021572000E-01
1.7967000000E-04 4.9991951000E-01 4.9975337000E-01
4.9998630000E-01 5.0006178000E-01 9.9999651000E-01
5.0000799000E-01 -2.7600000001E-06 5.0003140000E-01
7.2523620000E-01 7.4678127000E-01 7.4679090000E-01
2.6481725000E-01 2.4654003000E-01 7.2377721000E-01
2.6489883000E-01 7.2390669000E-01 2.4632767000E-01
7.1880798000E-01 2.5324805000E-01 2.5320661000E-01
7.3508810000E-01 2.7609460000E-01 7.5370007000E-01
2.8111817000E-01 7.4681158000E-01 7.4680706000E-01
2.7474382000E-01 2.5320876000E-01 2.5317135000E-01
7.3512360000E-01 7.5350993000E-01 2.7623262000E-01
znucl 12.00000 21.00000 23.00000 16.00000
================================================================================
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: 14, nkpt: 1, mband: 36, nsppol: 1, nspinor: 1, nspden: 1, mpw: 130, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 6.80000000E+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)= 12.1764717 0.0002183 7.0301887 G(1)= 0.0822573 -0.0292437 -0.0002273
R(2)= 4.0675251 11.3866931 7.0154683 G(2)= 0.0000434 0.0878543 -0.0000779
R(3)= 0.0430434 0.0123763 13.9858199 G(3)= -0.0413697 -0.0293690 0.0716543
Unit cell volume ucvol= 1.9349690E+03 bohr^3
Angles (23,13,12)= 5.97705693E+01 5.98233253E+01 5.98061935E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01722
--- 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/12mg.2.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/12mg.2.hgh
- Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
- 12.00000 2.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6518120
cc1 = -2.8642970; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5564780; h11s= 2.9709570; h22s= 1.3299410; h33s= 0.0000000
rrp = 0.6775690; h11p= 1.0498810; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0051520; 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= -7.15372539
--- l ekb(1:nproj) -->
0 0.721843 1.905447
1 1.063023
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/21sc.3.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/21sc.3.hgh
- Hartwigsen-Goedecker-Hutter psp for Sc, from PRB58, 3641 (1998)
- 21.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.7500000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5970790; h11s= 1.8357680; h22s= 1.7343090; h33s= 1.4184830
rrp = 0.8479940; h11p= 0.7841270; h22p= 0.2467330; h33p= 0.0000000
k11p= -0.0084630; k22p= 0.0209130; k33p= 0.0000000
rrd = 0.4546530; h11d= -3.8592410; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0014300; 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= 10.60287521
--- l ekb(1:nproj) -->
0 0.481636 1.042630 2.239958
1 0.706370 2.498412
2 -0.219749
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/23v.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/23v.5.hgh
- Hartwigsen-Goedecker-Hutter psp for V, from PRB58, 3641 (1998)
- 23.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6900000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5147040; h11s= 2.2086700; h22s= 1.8967630; h33s= 3.0763770
rrp = 0.7435040; h11p= 1.1157510; h22p= 0.2866490; h33p= 0.0000000
k11p= -0.0109730; k22p= 0.0308160; k33p= 0.0000000
rrd = 0.3748900; h11d= -5.8416330; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0027170; 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= 14.95712262
--- l ekb(1:nproj) -->
0 0.216120 0.880459 2.374875
1 0.433821 1.825216
2 -0.086204
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/16s.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/16s.6.hgh
- Hartwigsen-Goedecker-Hutter psp for S, from PRB58, 3641 (1998)
- 16.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4200000
cc1 = -6.5544920; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.3617570; h11s= 7.9053030; h22s= 4.4716980; h33s= 0.0000000
rrp = 0.4052850; h11p= 3.8665790; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0053720; k22p= 0.0220620; 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= -0.99803221
--- l ekb(1:nproj) -->
0 0.629324 1.447842
1 0.299754
pspatm: atomic psp has been read and splines computed
1.96032353E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 259.000 259.000
================================================================================
--- !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 -87.666723746774 -8.767E+01 9.584E-02 5.908E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.90874651E-03 sigma(3 2)= 5.44905406E-04
sigma(2 2)= 1.57073169E-03 sigma(3 1)= 5.31840758E-04
sigma(3 3)= 2.18730839E-03 sigma(2 1)= -2.91967060E-04
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 9.584E-02 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.1764717, 0.0002183, 7.0301887, ]
- [ 4.0675251, 11.3866931, 7.0154683, ]
- [ 0.0430434, 0.0123763, 13.9858199, ]
lattice_lengths: [ 14.06023, 13.97921, 13.98589, ]
lattice_angles: [ 59.771, 59.823, 59.806, ] # degrees, (23, 13, 12)
lattice_volume: 1.9349690E+03
convergence: {deltae: -8.767E+01, res2: 5.908E+02, residm: 9.584E-02, diffor: null, }
etotal : -8.76667237E+01
entropy : 0.00000000E+00
fermie : 3.71290607E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.90874651E-03, -2.91967060E-04, 5.31840758E-04, ]
- [ -2.91967060E-04, 1.57073169E-03, 5.44905406E-04, ]
- [ 5.31840758E-04, 5.44905406E-04, 2.18730839E-03, ]
pressure_GPa: -6.5381E+01
xred :
- [ 8.7569E-01, 8.7452E-01, 8.7406E-01, Mg]
- [ 1.2425E-01, 1.2551E-01, 1.2593E-01, Mg]
- [ 5.0005E-01, 4.9989E-01, 5.0022E-01, Sc]
- [ 1.7967E-04, 4.9992E-01, 4.9975E-01, Sc]
- [ 4.9999E-01, 5.0006E-01, 1.0000E+00, V]
- [ 5.0001E-01, -2.7600E-06, 5.0003E-01, V]
- [ 7.2524E-01, 7.4678E-01, 7.4679E-01, S]
- [ 2.6482E-01, 2.4654E-01, 7.2378E-01, S]
- [ 2.6490E-01, 7.2391E-01, 2.4633E-01, S]
- [ 7.1881E-01, 2.5325E-01, 2.5321E-01, S]
- [ 7.3509E-01, 2.7609E-01, 7.5370E-01, S]
- [ 2.8112E-01, 7.4681E-01, 7.4681E-01, S]
- [ 2.7474E-01, 2.5321E-01, 2.5317E-01, S]
- [ 7.3512E-01, 7.5351E-01, 2.7623E-01, S]
cartesian_forces: # hartree/bohr
- [ -3.59832308E-02, 4.14258446E-02, 1.73332198E-02, ]
- [ 5.95850188E-02, -4.69930122E-02, -5.96342040E-02, ]
- [ -1.17897481E-02, 2.17927502E-02, -6.98946304E-03, ]
- [ 2.58587441E-02, -3.42725449E-03, 1.86130104E-02, ]
- [ -1.00867976E-02, -1.88786555E-02, -3.37917193E-03, ]
- [ 1.37287115E-02, -2.25480722E-02, -2.34892440E-02, ]
- [ 4.54463857E-01, 5.73266133E-02, 3.46108096E-01, ]
- [ -3.04397734E-01, 1.75291954E-01, 3.28620516E-01, ]
- [ -1.60934216E-01, 2.60723242E-01, 2.24578609E-01, ]
- [ 4.58180242E-01, -6.01430314E-02, 2.16716637E-01, ]
- [ 1.38402250E-01, -2.34036507E-01, -2.83487499E-01, ]
- [ -5.04310641E-01, 2.46572500E-02, -2.07601878E-01, ]
- [ -3.42224163E-01, 9.79459351E-04, -3.36132309E-01, ]
- [ 2.19507707E-01, -1.96170581E-01, -2.31256318E-01, ]
force_length_stats: {min: 2.16694698E-02, max: 5.74120677E-01, mean: 2.86218454E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.75902254
2 2.00000 0.71057725
3 2.00000 0.35853698
4 2.00000 0.39736077
5 2.00000 0.43320381
6 2.00000 0.41941630
7 2.00000 2.77297550
8 2.00000 2.80855763
9 2.00000 2.80235408
10 2.00000 2.75775969
11 2.00000 2.92765139
12 2.00000 2.63642944
13 2.00000 2.85736364
14 2.00000 2.97687631
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.787E-03; max= 95.836E-03
reduced coordinates (array xred) for 14 atoms
0.875687660000 0.874519530000 0.874061560000
0.124254570000 0.125510370000 0.125928960000
0.500053880000 0.499885650000 0.500215720000
0.000179670000 0.499919510000 0.499753370000
0.499986300000 0.500061780000 0.999996510000
0.500007990000 -0.000002760000 0.500031400000
0.725236200000 0.746781270000 0.746790900000
0.264817250000 0.246540030000 0.723777210000
0.264898830000 0.723906690000 0.246327670000
0.718807980000 0.253248050000 0.253206610000
0.735088100000 0.276094600000 0.753700070000
0.281118170000 0.746811580000 0.746807060000
0.274743820000 0.253208760000 0.253171350000
0.735123600000 0.753509930000 0.276232620000
rms dE/dt= 3.2620E+00; max dE/dt= 7.7090E+00; dE/dt below (all hartree)
1 0.425078160382 -0.381013788450 -0.238076636793
2 -0.197491104219 0.777020868951 0.835356611024
3 0.301484240575 -0.085230354897 0.101297641321
4 -0.336926272413 -0.130807430396 -0.258082329884
5 0.255376164462 0.345627783315 0.051234822631
6 0.106765695626 0.431621697550 0.331510982701
7 -7.858189800879 -4.863486532033 -4.857570148992
8 1.504982090480 -2.997349533232 -4.581787994041
9 0.489518209939 -3.823768150497 -3.133909112933
10 -6.993770242573 -2.633270550823 -3.046630634365
11 0.416564856503 4.156672381333 3.965050836143
12 7.708993455844 3.292883608366 2.928191076560
13 6.638950404065 3.804905695200 4.719110830783
14 -0.938216766683 3.029180016622 3.230595246936
cartesian coordinates (angstrom) at end:
1 7.54476453846618 5.27531170240843 12.97324554995355
2 1.07365782195829 0.75711168362590 1.86019910346155
3 4.30947118827535 3.01543403913793 7.41818183309994
4 1.08858842301368 3.01557728169910 5.55524583998729
5 4.32079864724235 3.01976852079799 11.11745049231070
6 3.23319069813277 0.00331598597398 5.56084825890954
7 6.29748079626584 4.50476387880736 10.99738759891615
8 2.25350185240892 1.49031711335213 7.25709746594055
9 3.27065621208188 4.36360044084636 5.49599620633777
10 5.18251640369389 1.52770736971023 5.48826165426660
11 5.34799343972555 1.66865080231679 9.33778399257915
12 3.43586686445842 4.50489530652996 9.34540488112529
13 2.32109860268202 1.52741908663149 3.83584040140161
14 6.36495523378332 4.54222727209346 7.57655943771010
cartesian forces (hartree/bohr) at end:
1 -0.03598323082061 0.04142584462647 0.01733321980976
2 0.05958501879902 -0.04699301221990 -0.05963420401388
3 -0.01178974810295 0.02179275022995 -0.00698946304036
4 0.02585874414669 -0.00342725449389 0.01861301043751
5 -0.01008679760845 -0.01887865550302 -0.00337917193162
6 0.01372871149307 -0.02254807216146 -0.02348924403016
7 0.45446385665016 0.05732661327551 0.34610809569373
8 -0.30439773379963 0.17529195431470 0.32862051555908
9 -0.16093421569342 0.26072324218409 0.22457860910057
10 0.45818024198719 -0.06014303139688 0.21671663725957
11 0.13840225037271 -0.23403650745868 -0.28348749916837
12 -0.50431064127392 0.02465724997228 -0.20760187818436
13 -0.34222416320988 0.00097945935103 -0.33613230939844
14 0.21950770706002 -0.19617058072020 -0.23125631809303
frms,max,avg= 2.0727416E-01 5.0431064E-01 -8.815E-03 -2.513E-03 -2.071E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.85033196911786 2.13020240017352 0.89130992438209
2 3.06398460199293 -2.41647764396444 -3.06651380721992
3 -0.60625317197037 1.12062817945695 -0.35941261014121
4 1.32970997558251 -0.17623649716059 0.95711939891502
5 -0.51868394402896 -0.97077941626056 -0.17376399260492
6 0.70595866994471 -1.15946839154959 -1.20786539085637
7 23.36946915524683 2.94785273044938 17.79759236810330
8 -15.65275950301454 9.01387395185903 16.89834491734049
9 -8.27556940917828 13.40692703527195 11.54829542879121
10 23.56057335689412 -3.09267876106246 11.14401661596816
11 7.11692926461154 -12.03464007582776 -14.57751209644146
12 -25.93269366409907 1.26792666622088 -10.67531689882044
13 -17.59787254648444 0.05036582064297 -17.28461685483522
14 11.28753918362090 -10.08749599824927 -11.89167700258075
frms,max,avg= 1.0658465E+01 2.5932694E+01 -4.533E-01 -1.292E-01 -1.065E-02 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t199o_EIG
Fermi (or HOMO) energy (hartree) = 0.37129 Average Vxc (hartree)= -0.35760
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 36, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29091 -0.24951 -0.24311 -0.23699 -0.22837 -0.22618 -0.22421 -0.21661
-0.01174 0.00433 0.01178 0.01690 0.02009 0.04374 0.04980 0.11109
0.12081 0.12359 0.14021 0.14687 0.14786 0.16267 0.16482 0.16948
0.18569 0.19618 0.23864 0.29664 0.32161 0.33893 0.34210 0.34917
0.36748 0.37129 0.40996 0.46073
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.91646963565421E+01
hartree : 6.29679140304493E+00
xc : -2.12985039687814E+01
Ewald energy : -9.01306265177375E+01
psp_core : 1.01310330167917E+00
local_psp : -3.48700732126150E+01
non_local_psp : 2.21578888910940E+01
total_energy : -8.76667237467738E+01
total_energy_eV : -2.38553287162204E+03
band_energy : 5.02826626748792E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.90874651E-03 sigma(3 2)= 5.44905406E-04
sigma(2 2)= 1.57073169E-03 sigma(3 1)= 5.31840758E-04
sigma(3 3)= 2.18730839E-03 sigma(2 1)= -2.91967060E-04
-Cartesian components of stress tensor (GPa) [Pressure= -6.5381E+01 GPa]
- sigma(1 1)= 8.55782624E+01 sigma(3 2)= 1.60316678E+01
- sigma(2 2)= 4.62125141E+01 sigma(3 1)= 1.56472927E+01
- sigma(3 3)= 6.43528238E+01 sigma(2 1)= -8.58996603E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01 4.49559100E+01 5.09415000E+01
3.20660000E+01
ecut 2.00000000E+00 Hartree
etotal -8.7666723747E+01
fcart -3.5983230821E-02 4.1425844626E-02 1.7333219810E-02
5.9585018799E-02 -4.6993012220E-02 -5.9634204014E-02
-1.1789748103E-02 2.1792750230E-02 -6.9894630404E-03
2.5858744147E-02 -3.4272544939E-03 1.8613010438E-02
-1.0086797608E-02 -1.8878655503E-02 -3.3791719316E-03
1.3728711493E-02 -2.2548072161E-02 -2.3489244030E-02
4.5446385665E-01 5.7326613276E-02 3.4610809569E-01
-3.0439773380E-01 1.7529195431E-01 3.2862051556E-01
-1.6093421569E-01 2.6072324218E-01 2.2457860910E-01
4.5818024199E-01 -6.0143031397E-02 2.1671663726E-01
1.3840225037E-01 -2.3403650746E-01 -2.8348749917E-01
-5.0431064127E-01 2.4657249972E-02 -2.0760187818E-01
-3.4222416321E-01 9.7945935103E-04 -3.3613230940E-01
2.1950770706E-01 -1.9617058072E-01 -2.3125631809E-01
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.39340352E+01
P mkmem 1
natom 14
nband 36
ngfft 18 18 18
nkpt 1
nline 1
nstep 1
nsym 1
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 0.000000 0.000000
rprim 1.2176471672E+01 2.1833895739E-04 7.0301887149E+00
4.0675251032E+00 1.1386693101E+01 7.0154683341E+00
4.3043407067E-02 1.2376345568E-02 1.3985819910E+01
spgroup 1
strten 2.9087465055E-03 1.5707316932E-03 2.1873083908E-03
5.4490540623E-04 5.3184075780E-04 -2.9196705996E-04
tolwfr 1.00000000E-12
typat 1 1 2 2 3 3 4 4 4 4 4 4 4 4
xangst 7.5447645385E+00 5.2753117024E+00 1.2973245550E+01
1.0736578220E+00 7.5711168363E-01 1.8601991035E+00
4.3094711883E+00 3.0154340391E+00 7.4181818331E+00
1.0885884230E+00 3.0155772817E+00 5.5552458400E+00
4.3207986472E+00 3.0197685208E+00 1.1117450492E+01
3.2331906981E+00 3.3159859740E-03 5.5608482589E+00
6.2974807963E+00 4.5047638788E+00 1.0997387599E+01
2.2535018524E+00 1.4903171134E+00 7.2570974659E+00
3.2706562121E+00 4.3636004408E+00 5.4959962063E+00
5.1825164037E+00 1.5277073697E+00 5.4882616543E+00
5.3479934397E+00 1.6686508023E+00 9.3377839926E+00
3.4358668645E+00 4.5048953065E+00 9.3454048811E+00
2.3210986027E+00 1.5274190866E+00 3.8358404014E+00
6.3649552338E+00 4.5422272721E+00 7.5765594377E+00
xcart 1.4257538715E+01 9.9688943832E+00 2.4515881144E+01
2.0289192439E+00 1.4307337341E+00 3.5152668582E+00
8.1437203234E+00 5.6983445058E+00 1.4018332069E+01
2.0571339909E+00 5.6986151950E+00 1.0497893238E+01
8.1651261186E+00 5.7065354890E+00 2.1008936726E+01
6.1098449549E+00 6.2663053513E-03 1.0508480276E+01
1.1900514032E+01 8.5127700243E+00 2.0782050739E+01
4.2585013410E+00 2.8162911954E+00 1.3713926730E+01
6.1806445157E+00 8.2460097865E+00 1.0385927657E+01
9.7935366822E+00 2.8869485399E+00 1.0371311472E+01
1.0106242962E+01 3.1532930278E+00 1.7645854434E+01
6.4928474029E+00 8.5130183867E+00 1.7660255826E+01
4.3862406865E+00 2.8864037639E+00 7.2486878481E+00
1.2028022240E+01 8.5835655776E+00 1.4317622367E+01
xred 8.7568766000E-01 8.7451953000E-01 8.7406156000E-01
1.2425457000E-01 1.2551037000E-01 1.2592896000E-01
5.0005388000E-01 4.9988565000E-01 5.0021572000E-01
1.7967000000E-04 4.9991951000E-01 4.9975337000E-01
4.9998630000E-01 5.0006178000E-01 9.9999651000E-01
5.0000799000E-01 -2.7600000001E-06 5.0003140000E-01
7.2523620000E-01 7.4678127000E-01 7.4679090000E-01
2.6481725000E-01 2.4654003000E-01 7.2377721000E-01
2.6489883000E-01 7.2390669000E-01 2.4632767000E-01
7.1880798000E-01 2.5324805000E-01 2.5320661000E-01
7.3508810000E-01 2.7609460000E-01 7.5370007000E-01
2.8111817000E-01 7.4681158000E-01 7.4680706000E-01
2.7474382000E-01 2.5320876000E-01 2.5317135000E-01
7.3512360000E-01 7.5350993000E-01 2.7623262000E-01
znucl 12.00000 21.00000 23.00000 16.00000
================================================================================
- 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,
- 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.
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- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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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,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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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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- 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 .
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-
- Proc. 0 individual time (sec): cpu= 0.3 wall= 0.3
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.3 wall= 0.3
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