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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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t41/t41.abi
- output file -> t41.abo
- root for input files -> t41i
- root for output files -> t41o
DATASET 1 : space group P4_2/m n m (#136); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 40 mffmem = 1 mkmem = 6
mpw = 511 nfft = 19683 nkpt = 6
================================================================================
P This job should need less than 8.891 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.873 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 2 : space group P4_2/m n m (#136); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 40 mffmem = 1 mkmem = 6
mpw = 511 nfft = 19683 nkpt = 6
================================================================================
P This job should need less than 8.891 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.873 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 3 : space group P4_2/m n m (#136); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 40 mffmem = 1 mkmem = 6
mpw = 511 nfft = 19683 nkpt = 6
================================================================================
P This job should need less than 8.891 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.873 Mbytes ; DEN or POT disk file : 0.152 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 8.6800000000E+00 8.6800000000E+00 8.6800000000E+00 Bohr
amu 4.78800000E+01 1.59994000E+01
bdgw 24 25
diemac 4.00000000E+00
ecut 1.00000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 1.10000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx 1.00000000E+01 Hartree
ecutwfn 1.00000000E+01 Hartree
- fftalg 512
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
gw_invalid_freq 2
inclvkb1 2
inclvkb2 0
inclvkb3 2
istwfk 2 3 7 4 5 9
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.73600000E+01
P mkmem 6
natom 6
nband 40
ndtset 3
ngfft 27 27 27
nkpt 6
nkptgw 1
npweps1 0
npweps2 33
npweps3 0
npwsigx1 0
npwsigx2 1021
npwsigx3 1021
npwwfn1 0
npwwfn2 1021
npwwfn3 1021
nstep 20
nsym 16
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
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
ppmodel 2
spgroup 136
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
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-10
tolvrs3 1.00000000E-10
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
typat 1 1 2 2 2 2
wtk 0.12500 0.25000 0.12500 0.12500 0.25000 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2966290853E+00 2.2966290853E+00 2.2966290853E+00
1.3953365589E+00 1.3953365589E+00 0.0000000000E+00
3.1979216117E+00 3.1979216117E+00 0.0000000000E+00
3.6919656441E+00 9.0129252643E-01 2.2966290853E+00
9.0129252643E-01 3.6919656441E+00 2.2966290853E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3400000000E+00 4.3400000000E+00 4.3400000000E+00
2.6368039594E+00 2.6368039594E+00 0.0000000000E+00
6.0431960406E+00 6.0431960406E+00 0.0000000000E+00
6.9768039594E+00 1.7031960406E+00 4.3400000000E+00
1.7031960406E+00 6.9768039594E+00 4.3400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
3.0377925800E-01 3.0377925800E-01 0.0000000000E+00
6.9622074200E-01 6.9622074200E-01 0.0000000000E+00
8.0377925800E-01 1.9622074200E-01 5.0000000000E-01
1.9622074200E-01 8.0377925800E-01 5.0000000000E-01
znucl 22.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 6, nkpt: 6, mband: 40, nsppol: 1, nspinor: 1, nspden: 1, mpw: 511, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+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)= 8.6800000 0.0000000 0.0000000 G(1)= 0.1152074 0.0000000 0.0000000
R(2)= 0.0000000 8.6800000 0.0000000 G(2)= 0.0000000 0.1152074 0.0000000
R(3)= 0.0000000 0.0000000 8.6800000 G(3)= 0.0000000 0.0000000 0.1152074
Unit cell volume ucvol= 6.5397203E+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= 27 27 27
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10421
--- 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.12.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/22ti.12.hgh
- Hartwigsen-Goedecker-Hutter psp for Ti, from PRB58, 3641 (1998)
- 22.00000 12.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.3800000
cc1 = 7.5487890; cc2 = -0.5883770; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.3342350; h11s= 6.9257400; h22s= -3.1420050; h33s= 0.0000000
rrp = 0.2424160; h11p= 5.0790860; h22p= -6.2842810; h33p= 0.0000000
k11p= 0.1223950; k22p= 0.0574470; k33p= 0.0000000
rrd = 0.2429470; h11d= -9.1258960; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0058220; 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= 15.88581360
--- l ekb(1:nproj) -->
0 -0.435072 0.935891
1 -0.040801 0.033647
2 -0.006464
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
1.53759006E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 985.125 984.984
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -170.23050047612 -1.702E+02 3.791E-02 5.882E+02
ETOT 2 -170.67217993236 -4.417E-01 3.758E-03 6.644E+01
ETOT 3 -170.67141227100 7.677E-04 1.603E-02 7.582E+01
ETOT 4 -170.79859617819 -1.272E-01 1.322E-03 1.531E+00
ETOT 5 -170.80048056641 -1.884E-03 4.088E-04 7.929E-03
ETOT 6 -170.80048592421 -5.358E-06 2.458E-04 8.967E-04
ETOT 7 -170.80048719509 -1.271E-06 3.865E-04 1.080E-05
ETOT 8 -170.80048720409 -9.006E-09 2.071E-04 1.756E-07
ETOT 9 -170.80048720425 -1.558E-10 2.536E-04 3.017E-10
ETOT 10 -170.80048720425 -3.098E-12 1.176E-04 2.260E-11
ETOT 11 -170.80048720425 2.643E-12 2.178E-04 1.624E-12
ETOT 12 -170.80048720425 -3.411E-13 1.980E-04 3.985E-14
ETOT 13 -170.80048720425 -1.364E-12 3.283E-04 1.849E-15
ETOT 14 -170.80048720425 -1.052E-12 2.460E-04 4.191E-16
ETOT 15 -170.80048720425 4.093E-12 3.182E-04 1.837E-15
ETOT 16 -170.80048720425 -2.956E-12 1.985E-04 3.696E-15
ETOT 17 -170.80048720425 -1.194E-12 2.093E-04 2.349E-16
ETOT 18 -170.80048720425 -1.705E-13 1.152E-04 5.829E-16
ETOT 19 -170.80048720425 3.723E-12 1.084E-04 6.987E-17
ETOT 20 -170.80048720425 -2.501E-12 5.572E-05 1.823E-16
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13500982E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.13500982E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.23010788E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum residual= 5.572E-05 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.6800000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.6800000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.6800000, ]
lattice_lengths: [ 8.68000, 8.68000, 8.68000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.5397203E+02
convergence: {deltae: -2.501E-12, res2: 1.823E-16, residm: 5.572E-05, diffor: null, }
etotal : -1.70800487E+02
entropy : 0.00000000E+00
fermie : 1.77132905E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13500982E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.13500982E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.23010788E-02, ]
pressure_GPa: -3.4326E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ti]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ti]
- [ 3.0378E-01, 3.0378E-01, 0.0000E+00, O]
- [ 6.9622E-01, 6.9622E-01, 0.0000E+00, O]
- [ 8.0378E-01, 1.9622E-01, 5.0000E-01, O]
- [ 1.9622E-01, 8.0378E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.78241159E-19, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.78241159E-19, -0.00000000E+00, ]
- [ -1.85696141E-02, -1.85696141E-02, -0.00000000E+00, ]
- [ 1.85696141E-02, 1.85696141E-02, -0.00000000E+00, ]
- [ -1.85696141E-02, 1.85696141E-02, -0.00000000E+00, ]
- [ 1.85696141E-02, -1.85696141E-02, -0.00000000E+00, ]
force_length_stats: {min: 5.78241159E-19, max: 2.62614001E-02, mean: 1.75076001E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 8.63891939
2 2.00000 8.57449311
3 2.00000 5.71105732
4 2.00000 5.71105732
5 2.00000 5.70818256
6 2.00000 5.70818256
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.902E-08; max= 55.724E-06
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.303779258000 0.303779258000 0.000000000000
0.696220742000 0.696220742000 0.000000000000
0.803779258000 0.196220742000 0.500000000000
0.196220742000 0.803779258000 0.500000000000
rms dE/dt= 1.0746E-01; max dE/dt= 1.6118E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.161184250579 0.161184250579 0.000000000000
4 -0.161184250579 -0.161184250579 0.000000000000
5 0.161184250579 -0.161184250579 0.000000000000
6 -0.161184250579 0.161184250579 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.29662908528060 2.29662908528060 2.29662908528060
3 1.39533655885552 1.39533655885552 0.00000000000000
4 3.19792161170568 3.19792161170568 0.00000000000000
5 3.69196564413612 0.90129252642508 2.29662908528060
6 0.90129252642508 3.69196564413612 2.29662908528060
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.01856961412204 -0.01856961412204 -0.00000000000000
4 0.01856961412204 0.01856961412204 -0.00000000000000
5 -0.01856961412204 0.01856961412204 -0.00000000000000
6 0.01856961412204 -0.01856961412204 -0.00000000000000
frms,max,avg= 1.2379743E-02 1.8569614E-02 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
3 -0.95488787083888 -0.95488787083888 -0.00000000000000
4 0.95488787083888 0.95488787083888 -0.00000000000000
5 -0.95488787083888 0.95488787083888 -0.00000000000000
6 0.95488787083888 -0.95488787083888 -0.00000000000000
frms,max,avg= 6.3659191E-01 9.5488787E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.680000000000 8.680000000000 8.680000000000 bohr
= 4.593258170561 4.593258170561 4.593258170561 angstroms
prteigrs : about to open file t41o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17713 Average Vxc (hartree)= -0.38203
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 40, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.08616 -2.06913 -1.37242 -1.37240 -1.37232 -1.35849 -1.35142 -1.35139
-0.54630 -0.52929 -0.50711 -0.50711 0.01794 0.04185 0.04471 0.06309
0.08872 0.08872 0.13455 0.13456 0.14364 0.14738 0.17713 0.17713
0.21271 0.27738 0.34479 0.34479 0.35928 0.37527 0.38602 0.38603
0.38676 0.42077 0.42532 0.42532 0.50746 0.56439 0.56949 0.60180
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 : 6.91181848229392E+01
hartree : 3.82086321524405E+01
xc : -2.52311439359455E+01
Ewald energy : -1.16582661555236E+02
psp_core : 2.35115568991850E+00
local_psp : -1.50278827279392E+02
non_local_psp : 1.16141729010236E+01
total_energy : -1.70800487204251E+02
total_energy_eV : -4.64771762078990E+03
band_energy : -2.62044321167920E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13500982E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.13500982E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.23010788E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.4326E+02 GPa]
- sigma(1 1)= 3.33931362E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.33931362E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.61910171E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 6, nkpt: 6, mband: 40, nsppol: 1, nspinor: 1, nspden: 1, mpw: 511, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.6800000 0.0000000 0.0000000 G(1)= 0.1152074 0.0000000 0.0000000
R(2)= 0.0000000 8.6800000 0.0000000 G(2)= 0.0000000 0.1152074 0.0000000
R(3)= 0.0000000 0.0000000 8.6800000 G(3)= 0.0000000 0.0000000 0.1152074
Unit cell volume ucvol= 6.5397203E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.25000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.12500
4) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.25000
6) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.25000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.12500
4) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.25000
6) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 24
- Remaining bands to be divided among processors nbcw = 16
- Number of bands treated by each node ~16
Number of electrons calculated from density = 48.0000; Expected = 48.0000
average of density, n = 0.073398
r_s = 1.4816
omega_plasma = 26.1334 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 2.613344E+01
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 0.000 -27.974 -3.866 -8.226 -8.262 -2.357 -2.394 0.448 -4.520
0.000 0.000 -0.014 -0.003 -0.005 -0.005 0.027 -0.035 0.017
chi0(G,G') at the 2 th omega 0.0000 26.1334 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.000 -3.581 0.146 -0.728 -0.746 -0.182 -0.191 0.107 -0.473
0.000 0.000 -0.003 -0.001 -0.001 -0.001 0.006 -0.009 0.004
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 24.0549
dielectric constant without local fields = 24.7964
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 23.61 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.042 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.002 -0.002
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
1 2 3 4 5 6 7 8 9
0.042 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.002 -0.002
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
Upper and lower wings at the 2 th omega 0.0000 26.1334 [eV]
1 2 3 4 5 6 7 8 9
0.721 -0.003 0.003 -0.001 0.001 0.000 -0.000 -0.007 0.007
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
1 2 3 4 5 6 7 8 9
0.721 -0.003 0.003 -0.001 0.001 0.000 -0.000 -0.007 0.007
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.739 0.028 -0.020 -0.158 0.190 0.042 0.041 -0.262 -4.717
0.000 -0.004 -0.004 -0.012 0.013 -0.002 0.005 0.001 -0.003
2 0.028 -23.020 -3.213 -8.212 -8.255 -2.634 -2.674 0.877 -5.397
0.004 0.000 -0.010 -0.002 -0.005 0.020 0.042 -0.032 0.004
chi0(G,G') at the 2 th omega 0.0000 26.1334 [eV]
1 2 3 4 5 6 7 8 9
1 -1.508 0.009 -0.006 -0.041 0.049 0.011 0.011 -0.514 -0.132
0.000 -0.001 -0.001 -0.003 0.003 -0.001 0.001 -0.000 -0.001
2 0.009 -4.158 0.139 -1.254 -1.275 -0.699 -0.710 0.188 -0.608
0.001 0.000 -0.003 -0.001 -0.002 0.004 0.012 -0.009 -0.001
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 31.35 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -22.858 1.012 -0.010 1.012 -0.010 -3.841 -3.857 2.437 -3.028
0.000 -0.020 0.001 -0.022 0.010 0.001 0.010 -0.003 -0.014
2 1.012 -22.299 1.948 -7.006 -5.943 -1.821 -1.853 2.351 -3.780
0.020 0.000 -0.017 -0.008 -0.006 0.028 0.025 -0.023 0.009
chi0(G,G') at the 2 th omega 0.0000 26.1334 [eV]
1 2 3 4 5 6 7 8 9
1 -2.402 0.113 -0.002 0.113 -0.002 -0.237 -0.242 -0.680 0.220
0.000 -0.006 0.000 -0.006 0.002 0.001 0.002 -0.001 -0.003
2 0.113 -4.106 0.400 -1.522 -0.820 -0.692 -0.700 0.312 -0.340
0.006 0.000 -0.004 -0.002 -0.002 0.009 0.006 -0.008 0.002
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 28.42 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -20.049 -0.004 -0.005 -0.013 0.004 0.015 -0.007 -3.777 -3.765
0.000 -0.007 -0.006 -0.011 -0.022 -0.002 -0.008 0.014 0.010
2 -0.004 -29.629 0.173 -8.030 -8.090 0.702 -3.739 -0.714 -7.156
0.007 0.000 -0.032 -0.010 -0.020 -0.024 0.027 -0.027 0.034
chi0(G,G') at the 2 th omega 0.0000 26.1334 [eV]
1 2 3 4 5 6 7 8 9
1 -1.790 -0.001 -0.001 -0.004 0.002 0.005 -0.003 -0.469 -0.466
0.000 -0.001 -0.001 -0.002 -0.006 -0.001 -0.001 0.004 0.003
2 -0.001 -4.062 0.385 -0.974 -0.996 -0.325 -0.011 -0.021 -0.782
0.001 0.000 -0.008 -0.003 -0.005 -0.006 0.007 -0.007 0.008
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 35.38 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -26.614 0.011 0.007 -1.610 1.618 0.044 0.017 -2.295 -6.662
0.000 -0.002 0.000 -0.010 -0.020 -0.003 0.002 0.007 -0.003
2 0.011 -22.203 1.524 -6.743 -6.833 -0.611 -3.125 0.661 -6.780
0.002 0.000 -0.021 -0.004 -0.020 0.000 0.046 -0.029 0.033
chi0(G,G') at the 2 th omega 0.0000 26.1334 [eV]
1 2 3 4 5 6 7 8 9
1 -2.782 0.004 0.000 -0.127 0.130 0.012 0.005 -0.845 -0.580
0.000 -0.001 0.000 -0.003 -0.005 -0.001 0.001 0.002 -0.000
2 0.004 -4.203 0.360 -1.304 -1.336 -0.763 -0.539 0.109 -0.808
0.001 0.000 -0.005 -0.001 -0.006 -0.001 0.012 -0.008 0.007
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 30.68 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.500000, 0.500000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -26.705 -1.217 -0.020 -1.234 -0.008 -2.077 -4.713 -0.203 -6.451
0.000 -0.016 -0.007 -0.015 -0.014 0.007 -0.002 -0.005 -0.016
2 -1.217 -21.333 3.800 -6.022 -5.676 0.091 -1.750 0.873 -6.833
0.016 0.000 -0.007 0.000 -0.014 0.016 0.032 -0.018 0.032
chi0(G,G') at the 2 th omega 0.0000 26.1334 [eV]
1 2 3 4 5 6 7 8 9
1 -3.285 -0.035 -0.005 -0.039 -0.001 -0.118 -0.312 -0.965 -0.337
0.000 -0.005 -0.002 -0.005 -0.004 0.002 -0.001 -0.001 -0.004
2 -0.035 -4.139 0.484 -1.502 -1.044 -0.767 -0.546 0.164 -0.673
0.005 0.000 -0.002 -0.000 -0.004 0.005 0.008 -0.007 0.008
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 28.33 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 6, nkpt: 6, mband: 40, nsppol: 1, nspinor: 1, nspden: 1, mpw: 511, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
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)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.6800000 0.0000000 0.0000000 G(1)= 0.1152074 0.0000000 0.0000000
R(2)= 0.0000000 8.6800000 0.0000000 G(2)= 0.0000000 0.1152074 0.0000000
R(3)= 0.0000000 0.0000000 8.6800000 G(3)= 0.0000000 0.0000000 0.1152074
Unit cell volume ucvol= 6.5397203E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.25000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.12500
4) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.25000
6) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.25000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.12500
4) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.25000
6) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 30x 30x 30
total number of points = 27000
Number of electrons calculated from density = 48.0000; Expected = 48.0000
average of density, n = 0.073398
r_s = 1.4816
omega_plasma = 26.1334 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 0.9681 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.9681 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.0000 0.0000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 2
number of plane-waves for SigmaX 1021
number of plane-waves for SigmaC and W 33
number of plane-waves for wavefunctions 1021
number of bands 40
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 16
number of k-points in BZ 8
number of q-points in BZ 8
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 33
dimension of the eps^-1 matrix used 33
number of plane-waves for wavefunctions 1021
number of bands 40
number of q-points in IBZ 6
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 0.968
QP_gap : 2.013
Delta_QP_KS: 1.045
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
23 4.820 -17.746 -21.868 4.526 0.864 -0.157 -17.397 0.349 5.169
24 4.820 -17.746 -21.868 4.526 0.864 -0.157 -17.397 0.350 5.170
25 5.788 -10.651 -5.859 -3.204 0.877 -0.140 -9.257 1.394 7.182
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.6800000000E+00 8.6800000000E+00 8.6800000000E+00 Bohr
amu 4.78800000E+01 1.59994000E+01
bdgw 24 25
diemac 4.00000000E+00
ecut 1.00000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 1.10000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx 1.00000000E+01 Hartree
ecutwfn 1.00000000E+01 Hartree
etotal1 -1.7080048720E+02
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 -0.0000000000E+00 -5.7824115866E-19 -0.0000000000E+00
-0.0000000000E+00 -5.7824115866E-19 -0.0000000000E+00
-1.8569614122E-02 -1.8569614122E-02 -0.0000000000E+00
1.8569614122E-02 1.8569614122E-02 -0.0000000000E+00
-1.8569614122E-02 1.8569614122E-02 -0.0000000000E+00
1.8569614122E-02 -1.8569614122E-02 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
gw_invalid_freq 2
inclvkb1 2
inclvkb2 0
inclvkb3 2
istwfk 2 3 7 4 5 9
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.73600000E+01
P mkmem 6
natom 6
nband 40
ndtset 3
ngfft 27 27 27
nkpt 6
nkptgw 1
npweps1 0
npweps2 33
npweps3 0
npwsigx1 0
npwsigx2 1021
npwsigx3 1021
npwwfn1 0
npwwfn2 1021
npwwfn3 1021
nstep 20
nsym 16
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
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
ppmodel 2
spgroup 136
strten1 1.1350098200E-02 1.1350098200E-02 1.2301078758E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-10
tolvrs3 1.00000000E-10
tolwfr1 1.00000000E-12
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
typat 1 1 2 2 2 2
wtk 0.12500 0.25000 0.12500 0.12500 0.25000 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2966290853E+00 2.2966290853E+00 2.2966290853E+00
1.3953365589E+00 1.3953365589E+00 0.0000000000E+00
3.1979216117E+00 3.1979216117E+00 0.0000000000E+00
3.6919656441E+00 9.0129252643E-01 2.2966290853E+00
9.0129252643E-01 3.6919656441E+00 2.2966290853E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3400000000E+00 4.3400000000E+00 4.3400000000E+00
2.6368039594E+00 2.6368039594E+00 0.0000000000E+00
6.0431960406E+00 6.0431960406E+00 0.0000000000E+00
6.9768039594E+00 1.7031960406E+00 4.3400000000E+00
1.7031960406E+00 6.9768039594E+00 4.3400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
3.0377925800E-01 3.0377925800E-01 0.0000000000E+00
6.9622074200E-01 6.9622074200E-01 0.0000000000E+00
8.0377925800E-01 1.9622074200E-01 5.0000000000E-01
1.9622074200E-01 8.0377925800E-01 5.0000000000E-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
-
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