/
NaCl.out
954 lines (820 loc) · 46.6 KB
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NaCl.out
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.Version 9.0.0 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.2 computer)
.Copyright (C) 1998-2020 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 : Mon 24 Feb 2020.
- ( at 16h20 )
- input file -> /home/gmatteo/git_repos/abinit/_abiref_gnu9.2_openmpi/tests/Test_suite/v6_t06/t06.in
- output file -> t06.out
- root for input files -> t06i
- root for output files -> t06o
DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 3013 nfft = 54000 nkpt = 1
================================================================================
P This job should need less than 16.635 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.278 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 2 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 3028 nfft = 54000 nkpt = 2
================================================================================
P This job should need less than 16.953 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.556 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 3 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 6
mpw = 3040 nfft = 54000 nkpt = 6
================================================================================
P This job should need less than 18.214 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.672 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 2.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.29897680E+01 3.54527000E+01
berryopt -1
ecut 1.00000000E+01 Hartree
- fftalg 312
istwfk1 1
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt2 1.25000000E-01 5.00000000E-01 5.00000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt1 1 0 0 0 1 0 0 0 1
kptrlatt2 4 0 0 0 1 0 0 0 1
kptrlatt3 4 0 0 0 4 0 0 0 4
kptrlen1 1.00000000E+04
kptrlen2 1.00000000E+04
kptrlen3 4.00000000E+04
P mkmem1 1
P mkmem2 2
P mkmem3 6
natom 2
nband1 6
nband2 6
nband3 6
ndtset 3
ngfft 60 30 30
nkpt1 1
nkpt2 2
nkpt3 6
nstep 10
nsym 8
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
optforces 1
rfdir 1 1 0
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 99
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 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
toldff 1.00000000E-08
typat 1 2
wtk1 1.00000
wtk2 0.50000 0.50000
wtk3 0.12500 0.12500 0.25000 0.25000 0.12500 0.12500
xangst -1.2500000000E+00 0.0000000000E+00 0.0000000000E+00
1.2500000000E+00 0.0000000000E+00 0.0000000000E+00
xcart -2.3621576661E+00 0.0000000000E+00 0.0000000000E+00
2.3621576661E+00 0.0000000000E+00 0.0000000000E+00
xred -1.1810788331E-01 0.0000000000E+00 0.0000000000E+00
1.1810788331E-01 0.0000000000E+00 0.0000000000E+00
znucl 11.00000 17.00000
================================================================================
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: 2, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3013, }
cutoff_energies: {ecut: 10.0, 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)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 2.0000000E+03 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= 60 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gmatteo/git_repos/abinit/tests/Psps_for_tests/PseudosTM_pwteter/11na.pspnc
- pspatm: opening atomic psp file /home/gmatteo/git_repos/abinit/tests/Psps_for_tests/PseudosTM_pwteter/11na.pspnc
- Troullier-Martins psp for element Na Mon Oct 31 11:14:49 EST 1994
- 11.00000 1.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.613 6.900 1 2.9359409 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.769 1.167 1 3.1646217 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.991 2.977 0 2.9359409 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09488187080490 1.31996662950249 10.58981932283911 rchrg,fchrg,qchrg
pspatm : epsatm= 10.64390676
--- l ekb(1:nproj) -->
0 1.300581
1 0.590411
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/gmatteo/git_repos/abinit/tests/Psps_for_tests/PseudosTM_pwteter/17cl.pspnc
- pspatm: opening atomic psp file /home/gmatteo/git_repos/abinit/tests/Psps_for_tests/PseudosTM_pwteter/17cl.pspnc
- Troullier-Martins psp for element Cl Thu Oct 27 17:32:09 EDT 1994
- 17.00000 7.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.493 25.212 1 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 5.554 8.510 1 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.6350894 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.23315314129373 1.11669953786602 1.82740311420084 rchrg,fchrg,qchrg
pspatm : epsatm= 2.73037554
--- l ekb(1:nproj) -->
0 6.290146
1 3.746067
pspatm: atomic psp has been read and splines computed
1.06994258E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3013.000 3013.000
initberry: for direction 1, nkstr = 1, nstr = 1
initberry: for direction 2, nkstr = 1, nstr = 1
initberry: for direction 3, nkstr = 0, nstr = 0
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -22.734264097973 -2.273E+01 3.002E-03 4.243E+02 1.550E-01 1.550E-01
ETOT 2 -22.849796361536 -1.155E-01 1.914E-07 9.560E+01 1.885E-01 3.351E-02
ETOT 3 -22.852578324304 -2.782E-03 6.498E-05 9.397E+01 5.890E-02 2.539E-02
ETOT 4 -22.859276784995 -6.698E-03 6.939E-05 4.098E+01 3.236E-02 6.973E-03
ETOT 5 -22.858753885369 5.229E-04 1.302E-05 3.317E+01 1.127E-02 4.296E-03
ETOT 6 -22.860506556576 -1.753E-03 2.704E-05 1.295E+01 1.255E-02 8.255E-03
ETOT 7 -22.860580961253 -7.440E-05 1.423E-05 5.934E+00 2.737E-03 5.518E-03
ETOT 8 -22.860842651481 -2.617E-04 9.392E-06 1.409E+00 4.173E-03 9.692E-03
ETOT 9 -22.860857227539 -1.458E-05 7.210E-06 1.644E-01 1.053E-03 8.639E-03
ETOT 10 -22.860876829354 -1.960E-05 4.722E-07 2.023E-02 1.620E-03 1.026E-02
Computing the polarization (Berry phase) for reciprocal vector:
1.00000 0.00000 0.00000 (in reduced coordinates)
0.05000 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 1
Summary of the results
Electronic Berry phase -8.786641306E-01
Ionic phase 7.086472998E-01
Total phase -1.700168308E-01
Remapping in [-1,1] -1.700168308E-01
Polarization -1.700168308E-03 (a.u. of charge)/bohr^2
Polarization -9.727472421E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 1.00000 0.00000 (in reduced coordinates)
0.00000 0.10000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 1
Summary of the results
Electronic Berry phase 1.179605841E-13
Ionic phase 0.000000000E+00
Total phase 1.179605841E-13
Remapping in [-1,1] 1.179605841E-13
Polarization 5.898029204E-16 (a.u. of charge)/bohr^2
Polarization 3.374543341E-14 C/m^2
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.46673599E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.29305509E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.29305509E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum force difference= 1.620E-03 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 20.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.0000000E+03
convergence: {deltae: -1.960E-05, res2: 2.023E-02, residm: 4.722E-07, diffor: 1.620E-03, }
etotal : -2.28608768E+01
entropy : 0.00000000E+00
fermie : -1.46498866E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.46673599E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.29305509E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.29305509E-06, ]
pressure_GPa: -3.7346E-01
xred :
- [ -1.1811E-01, 0.0000E+00, 0.0000E+00, Na]
- [ 1.1811E-01, 0.0000E+00, 0.0000E+00, Cl]
cartesian_forces: # hartree/bohr
- [ 1.02585128E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ -1.02585128E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.02585128E-02, max: 1.02585128E-02, mean: 1.02585128E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06022825
2 2.00000 5.04579069
----- Electric nuclear dipole wrt the center of ionic charge -----
Center of charge for ionic distribution (red. coord.): 8.85809E-02 0.00000E+00 0.00000E+00
-----
Ionic dipole (cart. coord.) = 0.141729E+02 0.000000E+00 0.000000E+00 (a.u.)
= 0.360240E+02 0.000000E+00 0.000000E+00 (D)
-----
Electronic dipole (cart. coord.)= 0.309208E+01 -0.192893E-01 -0.192893E-01 (a.u.)
= 0.785928E+01 -0.490286E-01 -0.490286E-01 (D)
-----
Total dipole (cart. coord.) = -0.309208E+01 0.192893E-01 0.192893E-01 (a.u.)
= -0.785928E+01 0.490286E-01 0.490286E-01 (D)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.740E-08; max= 47.219E-08
reduced coordinates (array xred) for 2 atoms
-0.118107883305 0.000000000000 0.000000000000
0.118107883305 0.000000000000 0.000000000000
rms dE/dt= 1.1846E-01; max dE/dt= 2.0509E-01; dE/dt below (all hartree)
1 -0.205248975192 0.000000000000 0.000000000000
2 0.205091536871 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.25000000000000 0.00000000000000 0.00000000000000
2 1.25000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.01025851280156 -0.00000000000000 -0.00000000000000
2 -0.01025851280156 -0.00000000000000 -0.00000000000000
frms,max,avg= 5.9227551E-03 1.0258513E-02 3.936E-06 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.52751389354015 -0.00000000000000 -0.00000000000000
2 -0.52751389354015 -0.00000000000000 -0.00000000000000
frms,max,avg= 3.0456029E-01 5.2751389E-01 2.024E-04 0.000E+00 0.000E+00 e/A
length scales= 20.000000000000 10.000000000000 10.000000000000 bohr
= 10.583544171800 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t06o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.14650 Average Vxc (hartree)= -0.10205
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.57640 -0.17631 -0.14650 -0.14650 -0.10599 0.01167
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.52127443961461E+00
hartree : 9.67013155474543E+00
xc : -1.09177411888455E+01
Ewald energy : -4.45420999878833E+00
psp_core : 5.34971292142453E-02
local_psp : -2.65997030865739E+01
non_local_psp : 3.86587432127937E+00
total_energy : -2.28608768293541E+01
total_energy_eV : -6.22076094779733E+02
band_energy : -2.09141293316113E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.46673599E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.29305509E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.29305509E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.7346E-01 GPa]
- sigma(1 1)= 1.60836899E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.43990063E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.43990063E-01 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: 2, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3028, }
cutoff_energies: {ecut: 10.0, 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)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 2.0000000E+03 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= 60 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3026.000 3025.999
initberry: for direction 1, nkstr = 4, nstr = 1
initberry: for direction 2, nkstr = 1, nstr = 4
initberry: for direction 3, nkstr = 0, nstr = 0
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -22.750275040119 -2.275E+01 7.853E-03 4.116E+02 1.560E-01 1.560E-01
ETOT 2 -22.865362645986 -1.151E-01 1.564E-06 7.719E+01 2.008E-01 4.480E-02
ETOT 3 -22.868886942408 -3.524E-03 1.971E-05 8.133E+01 7.105E-02 2.625E-02
ETOT 4 -22.874506384797 -5.619E-03 3.948E-05 3.443E+01 3.472E-02 8.464E-03
ETOT 5 -22.874403155254 1.032E-04 1.049E-06 2.625E+01 9.253E-03 7.888E-04
ETOT 6 -22.875146318091 -7.432E-04 9.099E-06 9.734E+00 1.335E-02 1.257E-02
ETOT 7 -22.875253099764 -1.068E-04 9.250E-07 3.075E+00 1.648E-03 1.092E-02
ETOT 8 -22.875289175165 -3.608E-05 8.757E-07 4.112E-01 2.360E-03 1.328E-02
ETOT 9 -22.875292714777 -3.540E-06 2.410E-07 4.651E-02 2.090E-05 1.330E-02
ETOT 10 -22.875292723551 -8.774E-09 2.886E-08 1.891E-02 1.695E-04 1.313E-02
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
0.01250 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 4
Summary of the results
Electronic Berry phase -8.829827935E-01
Ionic phase 7.086472998E-01
Total phase -1.743354936E-01
Remapping in [-1,1] -1.743354936E-01
Polarization -1.743354936E-03 (a.u. of charge)/bohr^2
Polarization -9.974563686E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 1.00000 0.00000 (in reduced coordinates)
0.00000 0.10000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 1
Summary of the results
Electronic Berry phase 2.580689168E-13
Ionic phase 0.000000000E+00
Total phase 2.580689168E-13
Remapping in [-1,1] 2.580689168E-13
Polarization 1.290344584E-15 (a.u. of charge)/bohr^2
Polarization 7.382675761E-14 C/m^2
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.57679018E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.87720768E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.87720768E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum force difference= 1.695E-04 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 20.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.0000000E+03
convergence: {deltae: -8.774E-09, res2: 1.891E-02, residm: 2.886E-08, diffor: 1.695E-04, }
etotal : -2.28752927E+01
entropy : 0.00000000E+00
fermie : -1.52622162E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.57679018E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.87720768E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.87720768E-06, ]
pressure_GPa: -8.1910E-01
xred :
- [ -1.1811E-01, 0.0000E+00, 0.0000E+00, Na]
- [ 1.1811E-01, 0.0000E+00, 0.0000E+00, Cl]
cartesian_forces: # hartree/bohr
- [ 1.31286530E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ -1.31286530E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.31286530E-02, max: 1.31286530E-02, mean: 1.31286530E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.05591010
2 2.00000 5.02423075
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.754E-09; max= 28.860E-09
reduced coordinates (array xred) for 2 atoms
-0.118107883305 0.000000000000 0.000000000000
0.118107883305 0.000000000000 0.000000000000
rms dE/dt= 1.5160E-01; max dE/dt= 2.6301E-01; dE/dt below (all hartree)
1 -0.262138457522 0.000000000000 0.000000000000
2 0.263007661096 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.25000000000000 0.00000000000000 0.00000000000000
2 1.25000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.01312865296546 -0.00000000000000 -0.00000000000000
2 -0.01312865296546 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.5798313E-03 1.3128653E-02 -2.173E-05 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.67510242241872 -0.00000000000000 -0.00000000000000
2 -0.67510242241872 -0.00000000000000 -0.00000000000000
frms,max,avg= 3.8977057E-01 6.7510242E-01 -1.117E-03 0.000E+00 0.000E+00 e/A
length scales= 20.000000000000 10.000000000000 10.000000000000 bohr
= 10.583544171800 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t06o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.15262 Average Vxc (hartree)= -0.09838
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.50000, kpt= 0.1250 0.5000 0.5000 (reduced coord)
-0.57564 -0.16764 -0.15262 -0.15262 -0.03986 -0.00490
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.46534017662796E+00
hartree : 9.68732022116698E+00
xc : -1.09054399240295E+01
Ewald energy : -4.45420999878833E+00
psp_core : 5.34971292142453E-02
local_psp : -2.65794699967144E+01
non_local_psp : 3.85766966897237E+00
total_energy : -2.28752927235507E+01
total_energy_eV : -6.22468371210402E+02
band_energy : -2.09705428179275E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.57679018E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.87720768E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.87720768E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.1910E-01 GPa]
- sigma(1 1)= 1.93495815E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.61176423E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.61176423E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 6, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3040, }
cutoff_energies: {ecut: 10.0, 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)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 2.0000000E+03 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= 60 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3020.375 3020.357
initberry: for direction 1, nkstr = 4, nstr = 16
initberry: for direction 2, nkstr = 4, nstr = 16
initberry: for direction 3, nkstr = 0, nstr = 0
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -22.740083976043 -2.274E+01 6.321E-03 4.260E+02 1.554E-01 1.554E-01
ETOT 2 -22.858078089239 -1.180E-01 2.286E-05 8.275E+01 1.960E-01 4.065E-02
ETOT 3 -22.861355341348 -3.277E-03 6.348E-05 8.595E+01 6.696E-02 2.631E-02
ETOT 4 -22.867628165617 -6.273E-03 6.786E-05 3.642E+01 3.476E-02 8.448E-03
ETOT 5 -22.867334298615 2.939E-04 9.056E-06 2.903E+01 1.121E-02 2.761E-03
ETOT 6 -22.868493178839 -1.159E-03 3.484E-05 9.561E+00 1.677E-02 1.401E-02
ETOT 7 -22.868653178380 -1.600E-04 1.044E-05 3.952E+00 4.340E-03 9.670E-03
ETOT 8 -22.868726873062 -7.369E-05 1.225E-05 4.961E-01 1.275E-03 1.094E-02
ETOT 9 -22.868735982308 -9.109E-06 2.313E-06 5.095E-02 1.247E-03 1.219E-02
ETOT 10 -22.868736735868 -7.536E-07 2.296E-07 2.408E-02 8.464E-04 1.135E-02
Computing the polarization (Berry phase) for reciprocal vector:
0.25000 0.00000 0.00000 (in reduced coordinates)
0.01250 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results
Electronic Berry phase -8.747425601E-01
Ionic phase 7.086472998E-01
Total phase -1.660952603E-01
Remapping in [-1,1] -1.660952603E-01
Polarization -1.660952603E-03 (a.u. of charge)/bohr^2
Polarization -9.503100700E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.25000 0.00000 (in reduced coordinates)
0.00000 0.02500 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 4
Summary of the results
Electronic Berry phase -3.761581923E-36
Ionic phase 0.000000000E+00
Total phase -3.761581923E-36
Remapping in [-1,1] -3.761581923E-36
Polarization -1.880790961E-38 (a.u. of charge)/bohr^2
Polarization -1.076090062E-36 C/m^2
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.97485115E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.24913168E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.24913168E-07 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum force difference= 8.464E-04 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 20.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.0000000E+03
convergence: {deltae: -7.536E-07, res2: 2.408E-02, residm: 2.296E-07, diffor: 8.464E-04, }
etotal : -2.28687367E+01
entropy : 0.00000000E+00
fermie : -1.48735367E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.97485115E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.24913168E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.24913168E-07, ]
pressure_GPa: -5.9233E-01
xred :
- [ -1.1811E-01, 0.0000E+00, 0.0000E+00, Na]
- [ 1.1811E-01, 0.0000E+00, 0.0000E+00, Cl]
cartesian_forces: # hartree/bohr
- [ 1.13459906E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ -1.13459906E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.13459906E-02, max: 1.13459906E-02, mean: 1.13459906E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.05762690
2 2.00000 5.03497304
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.728E-09; max= 22.965E-08
reduced coordinates (array xred) for 2 atoms
-0.118107883305 0.000000000000 0.000000000000
0.118107883305 0.000000000000 0.000000000000
rms dE/dt= 1.3101E-01; max dE/dt= 2.2727E-01; dE/dt below (all hartree)
1 -0.226568117788 0.000000000000 0.000000000000
2 0.227271505773 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.25000000000000 0.00000000000000 0.00000000000000
2 1.25000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.01134599058903 -0.00000000000000 -0.00000000000000
2 -0.01134599058903 -0.00000000000000 -0.00000000000000
frms,max,avg= 6.5506107E-03 1.1345991E-02 -1.758E-05 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.58343424504740 -0.00000000000000 -0.00000000000000
2 -0.58343424504740 -0.00000000000000 -0.00000000000000
frms,max,avg= 3.3684592E-01 5.8343425E-01 -9.042E-04 0.000E+00 0.000E+00 e/A
length scales= 20.000000000000 10.000000000000 10.000000000000 bohr
= 10.583544171800 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t06o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.14874 Average Vxc (hartree)= -0.10218
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 6, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.57781 -0.17465 -0.14944 -0.14915 -0.09970 0.01496
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.49160684814220E+00
hartree : 9.67766008180684E+00
xc : -1.09101670190092E+01
Ewald energy : -4.45420999878833E+00
psp_core : 5.34971292142453E-02
local_psp : -2.65903045412674E+01
non_local_psp : 3.86318076403422E+00
total_energy : -2.28687367358675E+01
total_energy_eV : -6.22289973712974E+02
band_energy : -2.10739163172237E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.97485115E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.24913168E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.24913168E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.9233E-01 GPa]
- sigma(1 1)= 1.75786160E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.55927382E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.55927382E-03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.29897680E+01 3.54527000E+01
berryopt -1
ecut 1.00000000E+01 Hartree
etotal1 -2.2860876829E+01
etotal2 -2.2875292724E+01
etotal3 -2.2868736736E+01
fcart1 1.0258512802E-02 -0.0000000000E+00 -0.0000000000E+00
-1.0258512802E-02 -0.0000000000E+00 -0.0000000000E+00
fcart2 1.3128652965E-02 -0.0000000000E+00 -0.0000000000E+00
-1.3128652965E-02 -0.0000000000E+00 -0.0000000000E+00
fcart3 1.1345990589E-02 -0.0000000000E+00 -0.0000000000E+00
-1.1345990589E-02 -0.0000000000E+00 -0.0000000000E+00
- fftalg 312
istwfk1 1
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt2 1.25000000E-01 5.00000000E-01 5.00000000E-01
3.75000000E-01 5.00000000E-01 5.00000000E-01
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt1 1 0 0 0 1 0 0 0 1
kptrlatt2 4 0 0 0 1 0 0 0 1
kptrlatt3 4 0 0 0 4 0 0 0 4
kptrlen1 1.00000000E+04
kptrlen2 1.00000000E+04
kptrlen3 4.00000000E+04
P mkmem1 1
P mkmem2 2
P mkmem3 6
natom 2
nband1 6
nband2 6
nband3 6
ndtset 3
ngfft 60 30 30
nkpt1 1
nkpt2 2
nkpt3 6
nstep 10
nsym 8
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
optforces 1
rfdir 1 1 0
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 99
strten1 5.4667359932E-05 -8.2930550881E-06 -8.2930550881E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 6.5767901791E-05 8.8772076847E-06 8.8772076847E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 5.9748511531E-05 3.2491316793E-07 3.2491316793E-07
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 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
toldff 1.00000000E-08
typat 1 2
wtk1 1.00000
wtk2 0.50000 0.50000
wtk3 0.12500 0.12500 0.25000 0.25000 0.12500 0.12500
xangst -1.2500000000E+00 0.0000000000E+00 0.0000000000E+00
1.2500000000E+00 0.0000000000E+00 0.0000000000E+00
xcart -2.3621576661E+00 0.0000000000E+00 0.0000000000E+00
2.3621576661E+00 0.0000000000E+00 0.0000000000E+00
xred -1.1810788331E-01 0.0000000000E+00 0.0000000000E+00
1.1810788331E-01 0.0000000000E+00 0.0000000000E+00
znucl 11.00000 17.00000
================================================================================
- 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] 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
-
- [3] 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
-
- And optionally:
-
- [4] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Comment: the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/sites/default/files/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenschaftverlag,
- the licence allows the authors to put it on the Web).
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2005
-
- Proc. 0 individual time (sec): cpu= 11.3 wall= 11.6
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.3 wall= 11.6