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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_t186/t186.abi
- output file -> t186.abo
- root for input files -> t186i
- root for output files -> t186o
Symmetries : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 34 mffmem = 1 mkmem = 1
mpw = 60 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 2.112 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.033 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 4.78800000E+01 1.59994000E+01
ecut 2.00000000E+00 Hartree
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.04283929E+01
P mkmem 1
natom 12
nband 34
ngfft 15 15 15
nkpt 1
nline 1
nstep 1
nsym 4
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
rprim -5.6184581493E+00 6.2122271077E+00 6.2122894687E+00
5.6184581493E+00 -6.2122271077E+00 6.2122894687E+00
5.6184581493E+00 6.2122271077E+00 -6.2122894687E+00
spgroup 12
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
tolwfr 1.00000000E-12
typat 1 1 1 1 2 2 2 2 2 2 2 2
xangst 2.9731600000E+00 1.6436845000E+00 1.6749641930E+00
4.7542590178E-17 1.6436845000E+00 1.6124378070E+00
1.4865800000E+00 1.6436845000E+00 -1.6437010000E+00
1.4865800000E+00 -1.6436845000E+00 1.6437010000E+00
1.4856939983E+00 1.6436845000E+00 3.6108166088E-01
2.9731600000E+00 2.9264224585E+00 -1.6411828501E+00
1.4874660017E+00 -1.6436845000E+00 3.6484836609E+00
-2.0249103687E-17 3.6483155415E+00 1.6462191499E+00
2.9731600000E+00 -3.6094654146E-01 1.6411828501E+00
-1.7408475615E-16 3.6094654146E-01 4.9285848501E+00
1.4856939983E+00 4.9310535000E+00 -3.6108166088E-01
1.4874660017E+00 1.6436845000E+00 2.9263203391E+00
xcart 5.6184581493E+00 3.1061135539E+00 3.1652236072E+00
8.9842475084E-17 3.1061135539E+00 3.0470658615E+00
2.8092290746E+00 3.1061135539E+00 -3.1061447344E+00
2.8092290746E+00 -3.1061135539E+00 3.1061447344E+00
2.8075547741E+00 3.1061135539E+00 6.8234545066E-01
5.6184581493E+00 5.5301369958E+00 -3.1013861206E+00
2.8109033752E+00 -3.1061135539E+00 6.8946349194E+00
-3.8265260404E-17 6.8943172197E+00 3.1109033481E+00
5.6184581493E+00 -6.8209011198E-01 3.1013861206E+00
-3.2897251304E-16 6.8209011198E-01 9.3136755893E+00
2.8075547741E+00 9.3183406616E+00 -6.8234545066E-01
2.8109033752E+00 3.1061135539E+00 5.5299440180E+00
xred 5.0475500000E-01 7.5475500000E-01 7.5000000000E-01
4.9524500000E-01 2.4524500000E-01 2.5000000000E-01
8.0723702719E-17 2.5212551488E-17 5.0000000000E-01
-1.1646650029E-16 5.0000000000E-01 -9.6532653707E-17
3.0491900000E-01 3.0477000000E-01 4.9985100000E-01
1.9548400000E-01 2.5038300000E-01 9.4510100000E-01
3.0491900000E-01 8.0506800000E-01 1.4900000000E-04
8.0528200000E-01 2.5038300000E-01 5.5489900000E-01
1.9471800000E-01 7.4961700000E-01 4.4510100000E-01
8.0451600000E-01 7.4961700000E-01 5.4899000000E-02
6.9508100000E-01 1.9493200000E-01 9.9985100000E-01
6.9508100000E-01 6.9523000000E-01 5.0014900000E-01
znucl 22.00000 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: 12, nkpt: 1, mband: 34, nsppol: 1, nspinor: 1, nspden: 1, mpw: 60, }
cutoff_energies: {ecut: 2.0, 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)= -5.6184581 6.2122271 6.2122895 G(1)= 0.0000000 0.0804864 0.0804856
R(2)= 5.6184581 -6.2122271 6.2122895 G(2)= 0.0889924 0.0000000 0.0804856
R(3)= 5.6184581 6.2122271 -6.2122895 G(3)= 0.0889924 0.0804864 0.0000000
Unit cell volume ucvol= 8.6731359E+02 bohr^3
Angles (23,13,12)= 1.14800721E+02 1.06874443E+02 1.06873590E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 2.000 => boxcut(ratio)= 2.10888
--- 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/22ti.4.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/22ti.4.hgh
- Hartwigsen-Goedecker-Hutter psp for Ti, from PRB58, 3641 (1998)
- 22.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.7200000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.5284110; h11s= 1.8666130; h22s= 1.4402330; h33s= 3.6581720
rrp = 0.7911460; h11p= 0.9679160; h22p= 0.2606870; h33p= 0.0000000
k11p= -0.0093330; k22p= 0.0252910; k33p= 0.0000000
rrd = 0.4087120; h11d= -4.8264560; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0020100; 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= 13.02881305
--- l ekb(1:nproj) -->
0 -0.004282 0.813171 2.833973
1 0.536013 2.163776
2 -0.130381
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/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
3.36884803E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 119.000 119.000
================================================================================
--- !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 -102.93535473761 -1.029E+02 3.075E-02 5.092E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.44263801E-03 sigma(3 2)= 4.15686873E-05
sigma(2 2)= 1.17336712E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.08570668E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 3.075E-02 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.6184581, 6.2122271, 6.2122895, ]
- [ 5.6184581, -6.2122271, 6.2122895, ]
- [ 5.6184581, 6.2122271, -6.2122895, ]
lattice_lengths: [ 10.42839, 10.42839, 10.42839, ]
lattice_angles: [114.801, 106.874, 106.874, ] # degrees, (23, 13, 12)
lattice_volume: 8.6731359E+02
convergence: {deltae: -1.029E+02, res2: 5.092E+02, residm: 3.075E-02, diffor: null, }
etotal : -1.02935355E+02
entropy : 0.00000000E+00
fermie : 6.95730038E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.44263801E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.17336712E-02, 4.15686873E-05, ]
- [ 0.00000000E+00, 4.15686873E-05, 1.08570668E-02, ]
pressure_GPa: -3.1415E+02
xred :
- [ 5.0476E-01, 7.5475E-01, 7.5000E-01, Ti]
- [ 4.9525E-01, 2.4525E-01, 2.5000E-01, Ti]
- [ 8.0724E-17, 2.5213E-17, 5.0000E-01, Ti]
- [ -1.1647E-16, 5.0000E-01, -9.6533E-17, Ti]
- [ 3.0492E-01, 3.0477E-01, 4.9985E-01, O]
- [ 1.9548E-01, 2.5038E-01, 9.4510E-01, O]
- [ 3.0492E-01, 8.0507E-01, 1.4900E-04, O]
- [ 8.0528E-01, 2.5038E-01, 5.5490E-01, O]
- [ 1.9472E-01, 7.4962E-01, 4.4510E-01, O]
- [ 8.0452E-01, 7.4962E-01, 5.4899E-02, O]
- [ 6.9508E-01, 1.9493E-01, 9.9985E-01, O]
- [ 6.9508E-01, 6.9523E-01, 5.0015E-01, O]
cartesian_forces: # hartree/bohr
- [ -1.76192635E-19, -4.62871224E-03, -8.53407326E-02, ]
- [ 7.74336767E-18, 4.62871224E-03, 8.53407326E-02, ]
- [ -1.15648232E-18, -1.61726824E-18, 5.78241159E-19, ]
- [ -1.15648232E-18, -1.61726824E-18, 5.78241159E-19, ]
- [ 6.23244731E-02, 7.50042647E-04, -3.05942680E-02, ]
- [ 1.72309876E-18, 1.16948329E-01, -5.39053098E-03, ]
- [ -6.23244731E-02, 7.50042647E-04, -3.05942680E-02, ]
- [ -2.24101028E-18, -3.30477439E-02, 9.74715815E-03, ]
- [ -7.19543510E-20, 3.30477439E-02, -9.74715815E-03, ]
- [ 5.84407627E-18, -1.16948329E-01, 5.39053098E-03, ]
- [ 6.23244731E-02, -7.50042647E-04, 3.05942680E-02, ]
- [ -6.23244731E-02, -7.50042647E-04, 3.05942680E-02, ]
force_length_stats: {min: 2.07059671E-18, max: 1.17072497E-01, mean: 6.26432383E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.59206246
2 2.00000 1.59206246
3 2.00000 1.62426818
4 2.00000 1.62426818
5 2.00000 3.81416533
6 2.00000 3.92047872
7 2.00000 3.81416533
8 2.00000 3.77876295
9 2.00000 3.77876295
10 2.00000 3.92047872
11 2.00000 3.81416533
12 2.00000 3.81416533
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.988E-03; max= 30.749E-03
reduced coordinates (array xred) for 12 atoms
0.504755000000 0.754755000000 0.750000000000
0.495245000000 0.245245000000 0.250000000000
0.000000000000 0.000000000000 0.500000000000
-0.000000000000 0.500000000000 -0.000000000000
0.304919000000 0.304770000000 0.499851000000
0.195484000000 0.250383000000 0.945101000000
0.304919000000 0.805068000000 0.000149000000
0.805282000000 0.250383000000 0.554899000000
0.194718000000 0.749617000000 0.445101000000
0.804516000000 0.749617000000 0.054899000000
0.695081000000 0.194932000000 0.999851000000
0.695081000000 0.695230000000 0.500149000000
rms dE/dt= 4.4529E-01; max dE/dt= 7.6000E-01; dE/dt below (all hartree)
1 0.558915946092 0.501406722732 -0.501406722732
2 -0.558915946092 -0.501406722732 0.501406722732
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.535568457676 -0.155447559599 -0.544887328208
6 -0.693022040758 0.759997118437 -0.759997118437
7 -0.164766430130 0.544887328208 0.155447559599
8 0.144747922269 -0.265852258131 0.265852258131
9 -0.144747922269 0.265852258131 -0.265852258131
10 0.693022040758 -0.759997118437 0.759997118437
11 0.164766430130 -0.544887328208 -0.155447559599
12 -0.535568457676 0.155447559599 0.544887328208
cartesian coordinates (angstrom) at end:
1 2.97316000000000 1.64368450000000 1.67496419302000
2 0.00000000000000 1.64368450000000 1.61243780698000
3 1.48658000000000 1.64368450000000 -1.64370100000000
4 1.48658000000000 -1.64368450000000 1.64370100000000
5 1.48569399832000 1.64368450000000 0.36108166087600
6 2.97316000000000 2.92642245853800 -1.64118285006800
7 1.48746600168000 -1.64368450000000 3.64848366087600
8 -0.00000000000000 3.64831554146200 1.64621914993200
9 2.97316000000000 -0.36094654146200 1.64118285006800
10 -0.00000000000000 0.36094654146200 4.92858485006800
11 1.48569399832000 4.93105350000000 -0.36108166087600
12 1.48746600168000 1.64368450000000 2.92632033912400
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00462871224462 -0.08534073260474
2 0.00000000000000 0.00462871224462 0.08534073260474
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00000000000000
5 0.06232447312078 0.00075004264733 -0.03059426802252
6 0.00000000000000 0.11694832899667 -0.00539053098030
7 -0.06232447312078 0.00075004264733 -0.03059426802252
8 -0.00000000000000 -0.03304774385088 0.00974715815091
9 -0.00000000000000 0.03304774385088 -0.00974715815091
10 0.00000000000000 -0.11694832899667 0.00539053098030
11 0.06232447312078 -0.00075004264733 0.03059426802252
12 -0.06232447312078 -0.00075004264733 0.03059426802252
frms,max,avg= 4.2057777E-02 1.1694833E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.23801793354132 -4.38839654487156
2 0.00000000000000 0.23801793354132 4.38839654487156
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00000000000000
5 3.20485299523890 0.03856874040766 -1.57322038357390
6 0.00000000000000 6.01372436389165 -0.27719222470847
7 -3.20485299523890 0.03856874040766 -1.57322038357390
8 -0.00000000000000 -1.69938317266052 0.50121898238088
9 -0.00000000000000 1.69938317266052 -0.50121898238088
10 0.00000000000000 -6.01372436389165 0.27719222470847
11 3.20485299523890 -0.03856874040766 1.57322038357390
12 -3.20485299523890 -0.03856874040766 1.57322038357390
frms,max,avg= 2.1626977E+00 6.0137244E+00 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 t186o_EIG
Fermi (or HOMO) energy (hartree) = 0.69573 Average Vxc (hartree)= -0.46029
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 34, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.34533 -0.24964 -0.24918 -0.24273 -0.24232 -0.22919 -0.21465 -0.21427
0.17693 0.20653 0.22150 0.22190 0.22616 0.22649 0.35243 0.36323
0.36353 0.45304 0.46015 0.46168 0.46664 0.47922 0.48165 0.49166
0.56626 0.59699 0.60690 0.62228 0.62901 0.67890 0.68316 0.69573
0.70111 0.71123
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.01619626347676E+01
hartree : 2.96956569394890E+00
xc : -2.40024834535733E+01
Ewald energy : -1.14900930971702E+02
psp_core : 3.88423297118865E+00
local_psp : -2.56111495532472E+01
non_local_psp : 1.45634479410087E+01
total_energy : -1.02935354737608E+02
total_energy_eV : -2.80101345053033E+03
band_energy : 1.74893498482479E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.44263801E-03 sigma(3 2)= 4.15686873E-05
sigma(2 2)= 1.17336712E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.08570668E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.1415E+02 GPa]
- sigma(1 1)= 2.77811955E+02 sigma(3 2)= 1.22299280E+00
- sigma(2 2)= 3.45216468E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.19425880E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 4.78800000E+01 1.59994000E+01
ecut 2.00000000E+00 Hartree
etotal -1.0293535474E+02
fcart -1.7619263529E-19 -4.6287122446E-03 -8.5340732605E-02
7.7433676683E-18 4.6287122446E-03 8.5340732605E-02
-1.1564823173E-18 -1.6172682406E-18 5.7824115866E-19
-1.1564823173E-18 -1.6172682406E-18 5.7824115866E-19
6.2324473121E-02 7.5004264733E-04 -3.0594268023E-02
1.7230987602E-18 1.1694832900E-01 -5.3905309803E-03
-6.2324473121E-02 7.5004264733E-04 -3.0594268023E-02
-2.2410102836E-18 -3.3047743851E-02 9.7471581509E-03
-7.1954351031E-20 3.3047743851E-02 -9.7471581509E-03
5.8440762728E-18 -1.1694832900E-01 5.3905309803E-03
6.2324473121E-02 -7.5004264733E-04 3.0594268023E-02
-6.2324473121E-02 -7.5004264733E-04 3.0594268023E-02
- fftalg 512
istwfk 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.04283929E+01
P mkmem 1
natom 12
nband 34
ngfft 15 15 15
nkpt 1
nline 1
nstep 1
nsym 4
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
rprim -5.6184581493E+00 6.2122271077E+00 6.2122894687E+00
5.6184581493E+00 -6.2122271077E+00 6.2122894687E+00
5.6184581493E+00 6.2122271077E+00 -6.2122894687E+00
spgroup 12
strten 9.4426380105E-03 1.1733671216E-02 1.0857066802E-02
4.1568687316E-05 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
tolwfr 1.00000000E-12
typat 1 1 1 1 2 2 2 2 2 2 2 2
xangst 2.9731600000E+00 1.6436845000E+00 1.6749641930E+00
4.7542590178E-17 1.6436845000E+00 1.6124378070E+00
1.4865800000E+00 1.6436845000E+00 -1.6437010000E+00
1.4865800000E+00 -1.6436845000E+00 1.6437010000E+00
1.4856939983E+00 1.6436845000E+00 3.6108166088E-01
2.9731600000E+00 2.9264224585E+00 -1.6411828501E+00
1.4874660017E+00 -1.6436845000E+00 3.6484836609E+00
-2.0249103687E-17 3.6483155415E+00 1.6462191499E+00
2.9731600000E+00 -3.6094654146E-01 1.6411828501E+00
-1.7408475615E-16 3.6094654146E-01 4.9285848501E+00
1.4856939983E+00 4.9310535000E+00 -3.6108166088E-01
1.4874660017E+00 1.6436845000E+00 2.9263203391E+00
xcart 5.6184581493E+00 3.1061135539E+00 3.1652236072E+00
8.9842475084E-17 3.1061135539E+00 3.0470658615E+00
2.8092290746E+00 3.1061135539E+00 -3.1061447344E+00
2.8092290746E+00 -3.1061135539E+00 3.1061447344E+00
2.8075547741E+00 3.1061135539E+00 6.8234545066E-01
5.6184581493E+00 5.5301369958E+00 -3.1013861206E+00
2.8109033752E+00 -3.1061135539E+00 6.8946349194E+00
-3.8265260404E-17 6.8943172197E+00 3.1109033481E+00
5.6184581493E+00 -6.8209011198E-01 3.1013861206E+00
-3.2897251304E-16 6.8209011198E-01 9.3136755893E+00
2.8075547741E+00 9.3183406616E+00 -6.8234545066E-01
2.8109033752E+00 3.1061135539E+00 5.5299440180E+00
xred 5.0475500000E-01 7.5475500000E-01 7.5000000000E-01
4.9524500000E-01 2.4524500000E-01 2.5000000000E-01
8.0723702719E-17 2.5212551488E-17 5.0000000000E-01
-1.1646650029E-16 5.0000000000E-01 -9.6532653707E-17
3.0491900000E-01 3.0477000000E-01 4.9985100000E-01
1.9548400000E-01 2.5038300000E-01 9.4510100000E-01
3.0491900000E-01 8.0506800000E-01 1.4900000000E-04
8.0528200000E-01 2.5038300000E-01 5.5489900000E-01
1.9471800000E-01 7.4961700000E-01 4.4510100000E-01
8.0451600000E-01 7.4961700000E-01 5.4899000000E-02
6.9508100000E-01 1.9493200000E-01 9.9985100000E-01
6.9508100000E-01 6.9523000000E-01 5.0014900000E-01
znucl 22.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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
- 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
-
- [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= 1.6 wall= 1.7
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.6 wall= 1.7
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