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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t42-t43-t44-t45/t42.abi
- output file -> t42.abo
- root for input files -> t42i
- root for output files -> t42o
Symmetries : space group Pm m a (# 51); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 72 mpssoang = 3 mqgrid = 3566
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 4 xclevel = 1
- mband = 22 mffmem = 1 mkmem = 4
mpw = 459 nfft = 7200 nkpt = 4
================================================================================
P This job should need less than 4.656 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.618 Mbytes ; DEN or POT disk file : 0.057 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 4.8190801611E+00 4.8187974666E+00 3.5419271007E+01 Bohr
amu 2.80855000E+01 7.26100000E+01
chksymbreak 0
diemac 2.00000000E+01
ecut 5.00000000E+00 Hartree
ecutsm 1.00000000E+00 Hartree
- fftalg 512
kpt 1.25000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 0 0 0 4 0 0 0 1
kptrlen 1.92751899E+01
P mkmem 4
natom 8
nband 22
ngfft 10 10 72
nkpt 4
nstep 40
nsym 8
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000 0.000000
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 0.000000 0.000000 0.000000
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 0.000000 0.000000 0.000000
occopt 4
optforces 1
prtvhxc 1
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 51
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.3750000
0.0000000 0.5000000 0.3750000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.3750000
0.0000000 0.5000000 0.3750000 0.0000000 0.0000000 0.0000000
toldff 5.00000000E-05
typat 1 1 1 1 2 2 2 2
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 1.1273704428E-02
1.2750736938E+00 0.0000000000E+00 2.3423566014E+00
1.2750736938E+00 1.2749988961E+00 4.6862950091E+00
0.0000000000E+00 1.2749988961E+00 7.0173779061E+00
0.0000000000E+00 0.0000000000E+00 9.3670906428E+00
1.2750736938E+00 0.0000000000E+00 1.1715127220E+01
1.2750736938E+00 1.2749988961E+00 1.4056595352E+01
0.0000000000E+00 1.2749988961E+00 1.6404631930E+01
xcart 0.0000000000E+00 0.0000000000E+00 2.1304213872E-02
2.4095400805E+00 0.0000000000E+00 4.4264124823E+00
2.4095400805E+00 2.4093987333E+00 8.8558141452E+00
0.0000000000E+00 2.4093987333E+00 1.3260922414E+01
0.0000000000E+00 0.0000000000E+00 1.7701235977E+01
2.4095400805E+00 0.0000000000E+00 2.2138382058E+01
2.4095400805E+00 2.4093987333E+00 2.6563115577E+01
0.0000000000E+00 2.4093987333E+00 3.1000261658E+01
xred 0.0000000000E+00 0.0000000000E+00 6.0148651472E-04
5.0000000000E-01 0.0000000000E+00 1.2497186860E-01
5.0000000000E-01 5.0000000000E-01 2.5002813139E-01
0.0000000000E+00 5.0000000000E-01 3.7439851348E-01
0.0000000000E+00 0.0000000000E+00 4.9976285433E-01
5.0000000000E-01 0.0000000000E+00 6.2503776696E-01
5.0000000000E-01 5.0000000000E-01 7.4996223303E-01
0.0000000000E+00 5.0000000000E-01 8.7523714566E-01
znucl 14.00000 32.00000
================================================================================
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: 8, nkpt: 4, mband: 22, nsppol: 1, nspinor: 1, nspden: 1, mpw: 459, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+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)= 4.8190802 0.0000000 0.0000000 G(1)= 0.2075085 0.0000000 0.0000000
R(2)= 0.0000000 4.8187975 0.0000000 G(2)= 0.0000000 0.2075207 0.0000000
R(3)= 0.0000000 0.0000000 35.4192710 G(3)= 0.0000000 0.0000000 0.0282332
Unit cell volume ucvol= 8.2251238E+02 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= 10 10 72
ecut(hartree)= 5.000 => boxcut(ratio)= 2.01949
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
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/32ge_lda.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/32ge_lda.fhi
- Germanium, fhi98PP : Troullier Martins-type, LDA PW+x, l=1 local
- 32.00000 4.00000 140700 znucl, zion, pspdat
6 7 1 1 529 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 21.87011590
--- l ekb(1:nproj) -->
0 8.047411
pspatm: atomic psp has been read and splines computed
2.98291017E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 441.250 441.095
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -32.435486529462 -3.244E+01 6.619E-03 7.834E+03 2.445E-02 2.445E-02
ETOT 2 -28.089557409711 4.346E+00 2.694E-03 3.891E+04 2.652E-01 2.659E-01
ETOT 3 -33.532498185294 -5.443E+00 7.823E-03 5.257E+01 2.668E-01 6.206E-03
ETOT 4 -33.551243797520 -1.875E-02 4.608E-04 1.294E+01 6.558E-03 1.324E-03
ETOT 5 -33.556996127016 -5.752E-03 4.145E-04 2.997E+00 1.543E-03 7.991E-04
ETOT 6 -33.558015209299 -1.019E-03 1.334E-04 5.218E-01 4.563E-04 3.448E-04
ETOT 7 -33.558200922039 -1.857E-04 1.209E-04 6.072E-02 1.831E-04 3.819E-04
ETOT 8 -33.558230829097 -2.991E-05 5.289E-05 1.200E-03 4.111E-05 4.231E-04
ETOT 9 -33.558231417957 -5.889E-07 5.522E-05 3.448E-05 1.169E-05 4.347E-04
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.169E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.87397084E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.72077674E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.00315356E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.8190802, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.8187975, 0.0000000, ]
- [ 0.0000000, 0.0000000, 35.4192710, ]
lattice_lengths: [ 4.81908, 4.81880, 35.41927, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.2251238E+02
convergence: {deltae: -5.889E-07, res2: 3.448E-05, residm: 5.522E-05, diffor: 1.169E-05, }
etotal : -3.35582314E+01
entropy : 0.00000000E+00
fermie : 2.46923956E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.87397084E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.72077674E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.00315356E-05, ]
pressure_GPa: -1.0387E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 6.0149E-04, Si]
- [ 5.0000E-01, 0.0000E+00, 1.2497E-01, Si]
- [ 5.0000E-01, 5.0000E-01, 2.5003E-01, Si]
- [ 0.0000E+00, 5.0000E-01, 3.7440E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 4.9976E-01, Ge]
- [ 5.0000E-01, 0.0000E+00, 6.2504E-01, Ge]
- [ 5.0000E-01, 5.0000E-01, 7.4996E-01, Ge]
- [ 0.0000E+00, 5.0000E-01, 8.7524E-01, Ge]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -3.79822260E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.43029149E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.43029149E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 3.79822260E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.71065979E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.34744430E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.34744430E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.71065979E-04, ]
force_length_stats: {min: 1.71065979E-04, max: 4.34744430E-04, mean: 3.07165455E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.63994774
2 2.00000 1.65991580
3 2.00000 1.65991580
4 2.00000 1.63994774
5 2.00000 1.55896937
6 2.00000 1.60164892
7 2.00000 1.60164892
8 2.00000 1.55896937
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.517E-07; max= 55.224E-06
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000601486515
0.500000000000 0.000000000000 0.124971868602
0.500000000000 0.500000000000 0.250028131392
0.000000000000 0.500000000000 0.374398513480
0.000000000000 0.000000000000 0.499762854332
0.500000000000 0.000000000000 0.625037766962
0.500000000000 0.500000000000 0.749962233032
0.000000000000 0.500000000000 0.875237145662
rms dE/dt= 6.6389E-03; max dE/dt= 1.5398E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.013453027564
2 0.000000000000 0.000000000000 0.008607915284
3 0.000000000000 0.000000000000 -0.008607915284
4 0.000000000000 0.000000000000 -0.013453027564
5 0.000000000000 0.000000000000 -0.006059032278
6 0.000000000000 0.000000000000 -0.015398330795
7 0.000000000000 0.000000000000 0.015398330795
8 0.000000000000 0.000000000000 0.006059032278
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.01127370442795
2 1.27507369381117 0.00000000000000 2.34235660143990
3 1.27507369381117 1.27499889606798 4.68629500912750
4 0.00000000000000 1.27499889606798 7.01737790613945
5 0.00000000000000 0.00000000000000 9.36709064281163
6 1.27507369381117 0.00000000000000 11.71512721996613
7 1.27507369381117 1.27499889606798 14.05659535237825
8 0.00000000000000 1.27499889606798 16.40463192953274
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00037982226006
2 -0.00000000000000 -0.00000000000000 -0.00024302914880
3 -0.00000000000000 -0.00000000000000 0.00024302914880
4 -0.00000000000000 -0.00000000000000 0.00037982226006
5 -0.00000000000000 -0.00000000000000 0.00017106597923
6 -0.00000000000000 -0.00000000000000 0.00043474443027
7 -0.00000000000000 -0.00000000000000 -0.00043474443027
8 -0.00000000000000 -0.00000000000000 -0.00017106597923
frms,max,avg= 1.8743764E-04 4.3474443E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.01953124425878
2 -0.00000000000000 -0.00000000000000 -0.01249706024720
3 -0.00000000000000 -0.00000000000000 0.01249706024720
4 -0.00000000000000 -0.00000000000000 0.01953124425878
5 -0.00000000000000 -0.00000000000000 0.00879656559382
6 -0.00000000000000 -0.00000000000000 0.02235545556601
7 -0.00000000000000 -0.00000000000000 -0.02235545556601
8 -0.00000000000000 -0.00000000000000 -0.00879656559382
frms,max,avg= 9.6384299E-03 2.2355456E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.819080161100 4.818797466600 35.419271007000 bohr
= 2.550147387622 2.549997792136 18.743070961777 angstroms
prteigrs : about to open file t42o_EIG
Fermi (or HOMO) energy (hartree) = 0.24692 Average Vxc (hartree)= -0.39311
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 22, wtk= 0.25000, kpt= 0.1250 0.1250 0.0000 (reduced coord)
-0.26604 -0.24423 -0.23168 -0.19447 -0.19000 -0.11998 -0.11578 -0.03335
0.01584 0.12707 0.12759 0.28418 0.28507 0.35138 0.35229 0.36016
0.36463 0.36938 0.37176 0.38331 0.39420 0.44623
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.19321259813880E+01
hartree : 3.17457500819206E-01
xc : -1.19701469650209E+01
Ewald energy : -3.90422513075772E+01
psp_core : 3.62658393179443E+00
local_psp : -2.51018287834701E+00
non_local_psp : 4.08764943904473E+00
internal : -3.35587642978987E+01
'-kT*entropy' : 5.32879941785120E-04
total_energy : -3.35582314179569E+01
total_energy_eV : -9.13165916776737E+02
band_energy : 1.11216893388247E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.87397084E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.72077674E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.00315356E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0387E+00 GPa]
- sigma(1 1)= 2.31660181E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.27153056E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.47197835E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 4.8190801611E+00 4.8187974666E+00 3.5419271007E+01 Bohr
amu 2.80855000E+01 7.26100000E+01
chksymbreak 0
diemac 2.00000000E+01
ecut 5.00000000E+00 Hartree
ecutsm 1.00000000E+00 Hartree
etotal -3.3558231418E+01
fcart -0.0000000000E+00 -0.0000000000E+00 -3.7982226006E-04
-0.0000000000E+00 -0.0000000000E+00 -2.4302914880E-04
-0.0000000000E+00 -0.0000000000E+00 2.4302914880E-04
-0.0000000000E+00 -0.0000000000E+00 3.7982226006E-04
-0.0000000000E+00 -0.0000000000E+00 1.7106597923E-04
-0.0000000000E+00 -0.0000000000E+00 4.3474443027E-04
-0.0000000000E+00 -0.0000000000E+00 -4.3474443027E-04
-0.0000000000E+00 -0.0000000000E+00 -1.7106597923E-04
- fftalg 512
kpt 1.25000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 0 0 0 4 0 0 0 1
kptrlen 1.92751899E+01
P mkmem 4
natom 8
nband 22
ngfft 10 10 72
nkpt 4
nstep 40
nsym 8
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 0.000002
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
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 1.900214 1.872847
0.000031 0.000000 0.000000 0.000000
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 1.903326 1.897821
0.000124 0.000000 0.000000 0.000000
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 2.118694 0.303740
0.002756 0.000244 0.000200 0.000000
occopt 4
optforces 1
prtvhxc 1
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 51
strten 7.8739708444E-05 7.7207767400E-05 -5.0031535581E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.3750000
0.0000000 0.5000000 0.3750000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.3750000
0.0000000 0.5000000 0.3750000 0.0000000 0.0000000 0.0000000
toldff 5.00000000E-05
typat 1 1 1 1 2 2 2 2
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 1.1273704428E-02
1.2750736938E+00 0.0000000000E+00 2.3423566014E+00
1.2750736938E+00 1.2749988961E+00 4.6862950091E+00
0.0000000000E+00 1.2749988961E+00 7.0173779061E+00
0.0000000000E+00 0.0000000000E+00 9.3670906428E+00
1.2750736938E+00 0.0000000000E+00 1.1715127220E+01
1.2750736938E+00 1.2749988961E+00 1.4056595352E+01
0.0000000000E+00 1.2749988961E+00 1.6404631930E+01
xcart 0.0000000000E+00 0.0000000000E+00 2.1304213872E-02
2.4095400805E+00 0.0000000000E+00 4.4264124823E+00
2.4095400805E+00 2.4093987333E+00 8.8558141452E+00
0.0000000000E+00 2.4093987333E+00 1.3260922414E+01
0.0000000000E+00 0.0000000000E+00 1.7701235977E+01
2.4095400805E+00 0.0000000000E+00 2.2138382058E+01
2.4095400805E+00 2.4093987333E+00 2.6563115577E+01
0.0000000000E+00 2.4093987333E+00 3.1000261658E+01
xred 0.0000000000E+00 0.0000000000E+00 6.0148651472E-04
5.0000000000E-01 0.0000000000E+00 1.2497186860E-01
5.0000000000E-01 5.0000000000E-01 2.5002813139E-01
0.0000000000E+00 5.0000000000E-01 3.7439851348E-01
0.0000000000E+00 0.0000000000E+00 4.9976285433E-01
5.0000000000E-01 0.0000000000E+00 6.2503776696E-01
5.0000000000E-01 5.0000000000E-01 7.4996223303E-01
0.0000000000E+00 5.0000000000E-01 8.7523714566E-01
znucl 14.00000 32.00000
================================================================================
- 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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
-
- Proc. 0 individual time (sec): cpu= 3.4 wall= 3.8
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.4 wall= 3.8
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