mirror of https://github.com/abinit/abinit.git
503 lines
26 KiB
Plaintext
503 lines
26 KiB
Plaintext
|
|
.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/wannier90_t00/t00.abi
|
|
- output file -> t00.abo
|
|
- root for input files -> t00i
|
|
- root for output files -> t00o
|
|
|
|
Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need of the present run
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
|
|
lnmax = 1 mgfft = 15 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 8
|
|
mpw = 120 nfft = 3375 nkpt = 8
|
|
================================================================================
|
|
P This job should need less than 1.925 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.119 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 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
|
|
amu 6.97200000E+01 7.49216000E+01
|
|
builtintest 7
|
|
diemac 1.00000000E+01
|
|
ecut 4.00000000E+00 Hartree
|
|
- fftalg 512
|
|
istwfk 1 1 1 1 1 1 1 1
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt 0
|
|
P mkmem 8
|
|
natom 2
|
|
nband 8
|
|
ngfft 15 15 15
|
|
nkpt 8
|
|
nstep 2
|
|
nsym 24
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
prtwant 2
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 216
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
tolwfr 1.00000000E-10
|
|
typat 1 2
|
|
useylm 1
|
|
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 31.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
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: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 120, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, 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)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08519
|
|
|
|
--- 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/31ga.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/31ga.pspnc
|
|
- Troullier-Martins psp for element Ga Thu Oct 27 17:36:43 EDT 1994
|
|
- 31.00000 3.00000 940714 znucl, zion, pspdat
|
|
1 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 6.570 15.885 0 1.9956558 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.122 7.249 1 1.9956558 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.57649862033350 0.14924926558032 2.22766011456380 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 27.06235248
|
|
--- l ekb(1:nproj) -->
|
|
1 2.537532
|
|
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/PseudosTM_pwteter/33as.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
|
|
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
|
|
- 33.00000 5.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 27.20579911
|
|
--- l ekb(1:nproj) -->
|
|
0 0.838751
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
4.34145213E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 117.625 117.597
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -10.606730104676 -1.061E+01 8.201E-03 6.213E+00
|
|
ETOT 2 -10.620085133544 -1.336E-02 1.172E-04 4.134E-01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.14139222E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.14139222E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.14139222E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.172E-04 exceeds tolwfr= 1.000E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: -1.336E-02, res2: 4.134E-01, residm: 1.172E-04, diffor: null, }
|
|
etotal : -1.06200851E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.77904208E-03
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.14139222E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.14139222E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.14139222E-04, ]
|
|
pressure_GPa: -9.2423E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
|
|
---------------------------------------------------------------
|
|
|
|
Calculation of overlap and call to wannier90 library
|
|
to obtain maximally localized wannier functions
|
|
|
|
- t00o_w90.win is a mandatory secondary input
|
|
- t00o_w90.wout is the output for the library
|
|
- t00o_w90random.amn contains random projections
|
|
- t00o_w90.amn contains projections
|
|
- t00o_w90.mmn contains the overlap
|
|
- t00o_w90.eig contains the eigenvalues
|
|
|
|
---------------------------------------------------------------
|
|
|
|
mlwfovlp : mlwfovlp_setup done -
|
|
- see t00o_w90.wout for details.
|
|
|
|
Writing top of the overlap matrix: M_mn(ikb,ik)
|
|
m=n=1:3, ikb=1, ik=1
|
|
|
|
; ( 0.626223 -0.484158 , 0.376271 0.450398 , 0.000000 0.000000 , )
|
|
; ( 0.353018 0.114436 , 0.028031 -0.441888 , -0.288365 0.065050 , )
|
|
; ( -0.177533 0.120584 , 0.191828 0.169618 , -0.007654 0.345793 , )
|
|
|
|
Writing bottom of the overlap matrix: M_mn(ikb,ik)
|
|
m=n=num_bands-2:num_bands, ikb=nntot, ik=nkpt
|
|
|
|
; ( 0.510769 -0.239188 , 0.342376 0.295415 , 0.272007 0.134788 , )
|
|
; ( 0.422336 0.196148 , -0.091999 -0.168672 , 0.121758 -0.112105 , )
|
|
; ( -0.100948 -0.014503 , -0.432632 0.087732 , 0.627258 -0.224407 , )
|
|
|
|
Writing top of the initial projections matrix: A_mn(ik)
|
|
m=1:3, n=1:3, ik=1
|
|
|
|
; ( 0.155744 0.093686 , 0.216971 0.250192 , 0.252459 0.234924 , )
|
|
; ( 0.158021 0.168146 , 0.251976 0.200257 , 0.227885 0.020724 , )
|
|
; ( 0.133966 0.051926 , 0.105189 0.255798 , 0.232946 0.042728 , )
|
|
|
|
Writing bottom of the initial projections matrix: A_mn(ik)
|
|
m=num_bands-2:num_bands, n=nwan-2:nwan, ik=nkpt
|
|
|
|
; ( 0.022013 0.220622 , 0.079200 0.063014 , 0.108613 0.276210 , )
|
|
; ( 0.160283 0.083574 , 0.155716 0.268494 , 0.249470 0.258064 , )
|
|
; ( 0.314551 0.010930 , 0.124399 0.344489 , 0.066334 0.027009 , )
|
|
|
|
mlwfovlp : mlwfovlp_run completed -
|
|
- see t00o_w90.wout for details.
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.01989861
|
|
2 2.00000 2.33452345
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.626E-07; max= 11.719E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40231960276350 1.40231960276350 1.40231960276350
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t00o_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.00778 Average Vxc (hartree)= -0.35060
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44828 0.00778 0.00778 0.00778 0.04048 0.13389 0.13389 0.13389
|
|
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 : 3.12911171398280E+00
|
|
hartree : 8.50476458435563E-01
|
|
xc : -4.90478819489107E+00
|
|
Ewald energy : -8.48789573682593E+00
|
|
psp_core : 1.45806676895480E+00
|
|
local_psp : -2.78688932652153E+00
|
|
non_local_psp : 1.21833183321419E-01
|
|
total_energy : -1.06200851335440E+01
|
|
total_energy_eV : -2.88987213194744E+02
|
|
band_energy : -1.36994024294178E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.14139222E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.14139222E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.14139222E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.2423E+00 GPa]
|
|
- sigma(1 1)= 9.24229344E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.24229344E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.24229344E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
|
|
amu 6.97200000E+01 7.49216000E+01
|
|
builtintest 7
|
|
diemac 1.00000000E+01
|
|
ecut 4.00000000E+00 Hartree
|
|
etotal -1.0620085134E+01
|
|
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
istwfk 1 1 1 1 1 1 1 1
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt 0
|
|
P mkmem 8
|
|
natom 2
|
|
nband 8
|
|
ngfft 15 15 15
|
|
nkpt 8
|
|
nstep 2
|
|
nsym 24
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
prtwant 2
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 216
|
|
strten 3.1413922197E-04 3.1413922197E-04 3.1413922197E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
tolwfr 1.00000000E-10
|
|
typat 1 2
|
|
useylm 1
|
|
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 31.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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= 0.6 wall= 0.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 0.6 wall= 0.6
|