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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t12-t13/t12.abi
- output file -> t12.abo
- root for input files -> t12i
- root for output files -> t12o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 2
mpw = 144 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.037 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 2
mpw = 144 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.037 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 2
mpw = 144 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.037 Mbytes ; DEN or POT disk file : 0.033 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 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
amu 3.99480000E+01
bdgw3 2 8 2 8
ecut 8.00000000E+00 Hartree
ecuteps 3.80000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 6.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
- fftalg 512
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
gwcalctyp 28
ixc 7
jdtset 1 2 3
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptgw3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.60000000E+01
P mkmem 2
natom 1
nband 8
ndtset 3
ngfft 16 16 16
nkpt 2
nkptgw1 0
nkptgw2 0
nkptgw3 2
nline1 3
nline2 4
nline3 4
npweps1 0
npweps2 59
npweps3 59
npwsigx1 0
npwsigx2 0
npwsigx3 89
npwwfn1 0
npwwfn2 137
npwwfn3 137
nstep1 20
nstep2 30
nstep3 30
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 6.06363869E-01 Hartree
ppmfrq3 0.00000000E+00 Hartree
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symsigma 0
tolwfr 1.00000000E-16
typat 1
wtk 0.75000 0.25000
znucl 18.00000
================================================================================
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: 1, nkpt: 2, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, 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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.0000000 4.0000000 G(1)= -0.1250000 0.1250000 0.1250000
R(2)= 4.0000000 0.0000000 4.0000000 G(2)= 0.1250000 -0.1250000 0.1250000
R(3)= 4.0000000 4.0000000 0.0000000 G(3)= 0.1250000 0.1250000 -0.1250000
Unit cell volume ucvol= 1.2800000E+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= 16 16 16
ecut(hartree)= 8.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 9.869604 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/18ar.revpbe
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/18ar.revpbe
- Ar APE 1.0 : Troullier-Martins scheme, Perdew-Wang LDA, llocal= 1
- 18.00000 8.00000 20100419 znucl, zion, pspdat
6 7 1 1 800 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.018841 amesh (Hamman grid)
pspatm : epsatm= 16.71504544
--- l ekb(1:nproj) -->
0 1.363104
pspatm: atomic psp has been read and splines computed
1.33720364E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 138.000 137.957
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -21.132292595612 -2.113E+01 9.219E-03 1.089E+00
ETOT 2 -21.133741048914 -1.448E-03 1.182E-06 8.313E-02
ETOT 3 -21.133790518263 -4.947E-05 6.890E-06 3.196E-03
ETOT 4 -21.133795975162 -5.457E-06 4.026E-07 7.253E-05
ETOT 5 -21.133795999331 -2.417E-08 4.268E-09 7.126E-07
ETOT 6 -21.133795999522 -1.905E-10 5.380E-11 2.230E-09
ETOT 7 -21.133795999524 -2.270E-12 1.768E-13 1.414E-11
ETOT 8 -21.133795999524 1.421E-13 2.237E-15 7.203E-15
ETOT 9 -21.133795999524 -8.882E-14 5.703E-17 2.629E-16
At SCF step 9 max residual= 5.70E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.98364445E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.98364445E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.98364445E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.0000000, 4.0000000, ]
- [ 4.0000000, 0.0000000, 4.0000000, ]
- [ 4.0000000, 4.0000000, 0.0000000, ]
lattice_lengths: [ 5.65685, 5.65685, 5.65685, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2800000E+02
convergence: {deltae: -8.882E-14, res2: 2.629E-16, residm: 5.703E-17, diffor: null, }
etotal : -2.11337960E+01
entropy : 0.00000000E+00
fermie : -4.44166627E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.98364445E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.98364445E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.98364445E-04, ]
pressure_GPa: -5.8361E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ar]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.13996450
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.784E-18; max= 57.028E-18
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
= 4.233417668720 4.233417668720 4.233417668720 angstroms
prteigrs : about to open file t12o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.04442 Average Vxc (hartree)= -0.38078
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 8, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.60564 -0.18166 -0.10786 -0.07442 0.41137 0.49296 0.60071 0.70801
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 : 7.52930287940126E+00
hartree : 3.06584127364742E+00
xc : -3.60415236678074E+00
Ewald energy : -1.83394482964552E+01
psp_core : 1.04469034002258E+00
local_psp : -1.17174881592611E+01
non_local_psp : 8.87458329901809E-01
total_energy : -2.11337959995240E+01
total_energy_eV : -5.75079835361981E+02
band_energy : -1.88607422924117E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.98364445E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.98364445E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.98364445E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.8361E+00 GPa]
- sigma(1 1)= 5.83608249E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.83608249E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.83608249E+00 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: 1, nkpt: 2, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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)= 0.0000000 4.0000000 4.0000000 G(1)= -0.1250000 0.1250000 0.1250000
R(2)= 4.0000000 0.0000000 4.0000000 G(2)= 0.1250000 -0.1250000 0.1250000
R(3)= 4.0000000 4.0000000 0.0000000 G(3)= 0.1250000 0.1250000 -0.1250000
Unit cell volume ucvol= 1.2800000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 2
Reduced coordinates and weights :
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 4
- Number of bands treated by each node ~4
rdqps: reading QP wavefunctions of the previous step
looking for file t12i_DS2_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.062500
r_s = 1.5632
omega_plasma = 24.1155 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.650000E+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 -3.030 0.751 -0.384 -0.901 -0.384 -0.901 -0.384 -0.901
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 16.5000 [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 -1.778 0.324 -0.216 -0.506 -0.216 -0.506 -0.216 -0.506
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 2.3934
dielectric constant without local fields = 2.5827
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 10.16 [%]
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
0.418 0.023 -0.023 -0.068 0.068 0.068 -0.068 -0.023 0.023
-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
0.418 0.023 -0.023 -0.068 0.068 0.068 -0.068 -0.023 0.023
-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 16.5000 [eV]
1 2 3 4 5 6 7 8 9
0.601 0.018 -0.018 -0.054 0.054 0.054 -0.054 -0.018 0.018
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
0.601 0.018 -0.018 -0.054 0.054 0.054 -0.054 -0.018 0.018
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 -3.105 -0.803 1.622 -0.787 -1.018 -0.787 -1.018 -0.787 -1.018
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.803 -1.679 0.204 -0.332 -0.569 -0.332 -0.569 -0.332 -0.569
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.704 -0.495 0.871 -0.423 -0.575 -0.423 -0.575 -0.423 -0.575
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.495 -0.992 0.096 -0.185 -0.359 -0.185 -0.359 -0.185 -0.359
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 30.26 [%]
--------------------------------------------------------------------------------
q-point number 3 q = (-0.250000, 0.000000, 0.250000) [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 -2.753 0.590 -0.976 -0.976 0.590 -0.943 -0.943 -0.943 -0.943
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
2 0.590 -3.648 0.123 -0.445 0.044 -0.010 -0.910 -0.010 -0.910
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.428 0.333 -0.544 -0.544 0.333 -0.490 -0.490 -0.490 -0.490
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
2 0.333 -2.036 0.042 -0.235 0.019 -0.013 -0.477 -0.013 -0.477
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 33.78 [%]
--------------------------------------------------------------------------------
q-point number 4 q = (-0.250000, 0.000000,-0.250000) [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 -1.794 0.103 -0.882 0.103 -0.882 -0.882 0.103 -0.882 0.103
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
2 0.103 -3.448 0.265 0.409 -0.921 -0.521 -0.811 -0.521 -0.811
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.892 0.077 -0.465 0.077 -0.465 -0.465 0.077 -0.465 0.077
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
2 0.077 -1.967 0.098 0.175 -0.511 -0.273 -0.434 -0.273 -0.434
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 46.33 [%]
--------------------------------------------------------------------------------
q-point number 5 q = (-0.250000, 0.500000, 0.250000) [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 -3.741 -0.281 -0.890 -1.073 -1.213 -1.213 -1.073 -0.890 -0.281
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.281 -3.741 -0.244 -0.397 -0.840 0.359 -0.858 -0.405 0.479
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.042 -0.131 -0.526 -0.613 -0.646 -0.646 -0.613 -0.526 -0.131
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.131 -2.042 -0.125 -0.205 -0.438 0.177 -0.463 -0.200 0.286
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 24.93 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.000000, 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 -3.498 -0.678 -0.954 -0.954 -0.678 -0.678 -0.954 -0.954 -0.678
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.678 -3.675 -0.245 -0.493 -0.806 0.803 -0.795 -0.493 -0.806
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 16.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.927 -0.345 -0.558 -0.558 -0.345 -0.345 -0.558 -0.558 -0.345
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.345 -2.064 -0.144 -0.254 -0.408 0.388 -0.446 -0.254 -0.408
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 25.51 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 2, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 28, }
...
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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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)= 0.0000000 4.0000000 4.0000000 G(1)= -0.1250000 0.1250000 0.1250000
R(2)= 4.0000000 0.0000000 4.0000000 G(2)= 0.1250000 -0.1250000 0.1250000
R(3)= 4.0000000 4.0000000 0.0000000 G(3)= 0.1250000 0.1250000 -0.1250000
Unit cell volume ucvol= 1.2800000E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 2
Reduced coordinates and weights :
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.062500
r_s = 1.5632
omega_plasma = 24.1155 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t12i_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.062500
r_s = 1.5632
omega_plasma = 24.1155 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -1.88607422924117E+00
QP Hartree energy [Ha] = 3.06584127364742E+00
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 11.8492 [eV], located at k-point : -0.2500 0.0000 0.0000
Fundamental gap = 11.8492 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
Bottom of conduction at : -0.2500 0.0000 0.0000
SIGMA fundamental parameters:
MODEL GW with PLASMON POLE MODEL 1
number of plane-waves for SigmaX 89
number of plane-waves for SigmaC and W 59
number of plane-waves for wavefunctions 137
number of bands 8
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 2
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
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 59
dimension of the eps^-1 matrix used 59
number of plane-waves for wavefunctions 137
number of bands 8
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])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.500, 0.000, ]
spin : 1
KS_gap : 13.219
QP_gap : 18.474
Delta_QP_KS: 5.255
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
2 -4.943 -14.508 -4.943 9.565 -20.635 3.642 1.000 0.000 -16.993 -2.485 -7.428 -7.428
3 -2.935 -15.602 -2.935 12.667 -21.223 3.543 1.000 0.000 -17.679 -2.077 -5.012 -5.012
4 -2.025 -16.294 -2.025 14.269 -21.767 3.564 1.000 0.000 -18.203 -1.909 -3.934 -3.935
5 11.194 -9.794 11.194 20.988 -4.202 -2.245 1.000 0.000 -6.447 3.346 14.540 14.538
6 13.414 -10.979 13.414 24.393 -4.995 -2.194 1.000 0.000 -7.189 3.790 17.204 17.205
7 16.346 -11.666 16.346 28.012 -5.038 -2.359 1.000 0.000 -7.397 4.269 20.615 20.617
8 19.266 -11.122 19.266 30.388 -4.461 -2.143 1.000 0.000 -6.604 4.518 23.784 23.785
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 11.849
QP_gap : 16.998
Delta_QP_KS: 5.148
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
2 -3.571 -15.255 -3.571 11.684 -20.987 3.542 1.000 0.000 -17.444 -2.189 -5.760 -5.761
3 -1.209 -16.817 -1.209 15.608 -22.072 3.551 1.000 0.000 -18.521 -1.704 -2.913 -2.915
4 -1.209 -16.817 -1.209 15.608 -22.072 3.551 1.000 0.000 -18.521 -1.705 -2.913 -2.911
5 10.641 -11.190 10.641 21.831 -5.343 -2.404 1.000 0.000 -7.747 3.444 14.084 14.084
6 15.092 -11.002 15.092 26.093 -4.742 -2.256 1.000 0.000 -6.999 4.003 19.095 19.095
7 17.453 -10.945 17.453 28.398 -4.576 -1.972 1.000 0.000 -6.548 4.397 21.850 21.847
8 17.453 -10.945 17.453 28.398 -4.579 -1.972 1.000 0.000 -6.551 4.394 21.847 21.850
...
New Fermi energy : 2.053065E-01 Ha , 5.586675E+00 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 16.9952 [eV], located at k-point : -0.2500 0.0000 0.0000
Fundamental gap = 16.9952 [eV], Top of valence bands at : -0.2500 0.0000 0.0000
Bottom of conduction at : -0.2500 0.0000 0.0000
writing QP data on file : t12o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 4.269 -0.000) for band index: 7
. kptgw no: 2; Maximum DeltaE = ( 4.003 0.000) for band index: 6
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
amu 3.99480000E+01
bdgw3 2 8 2 8
ecut 8.00000000E+00 Hartree
ecuteps 3.80000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 6.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
etotal1 -2.1133796000E+01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getscr1 0
getscr2 0
getscr3 -1
getwfk1 0
getwfk2 -1
getwfk3 -2
gwcalctyp 28
ixc 7
jdtset 1 2 3
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptgw3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.60000000E+01
P mkmem 2
natom 1
nband 8
ndtset 3
ngfft 16 16 16
nkpt 2
nkptgw1 0
nkptgw2 0
nkptgw3 2
nline1 3
nline2 4
nline3 4
npweps1 0
npweps2 59
npweps3 59
npwsigx1 0
npwsigx2 0
npwsigx3 89
npwwfn1 0
npwwfn2 137
npwwfn3 137
nstep1 20
nstep2 30
nstep3 30
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 6.06363869E-01 Hartree
ppmfrq3 0.00000000E+00 Hartree
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten1 1.9836444524E-04 1.9836444524E-04 1.9836444524E-04
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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symsigma 0
tolwfr 1.00000000E-16
typat 1
wtk 0.75000 0.25000
znucl 18.00000
================================================================================
- 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] Effect of self-consistency on quasiparticles in solids
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
- Comment: in case gwcalctyp >= 10.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
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- [2] 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
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.6
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.0 wall= 1.6
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